Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12527.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= 12529. 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 6-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=chloroform) ---------------------------------------------------------------------- 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=7,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00850 SCF Done: E(RAPFD) = -1794.25843786 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01270 -24.77796 -24.76694 -19.19655 -14.47541 Alpha occ. eigenvalues -- -14.41197 -14.38113 -14.37601 -14.37403 -10.31698 Alpha occ. eigenvalues -- -10.31313 -10.30111 -10.29150 -10.28846 -10.27047 Alpha occ. eigenvalues -- -10.26924 -10.26496 -10.26384 -10.26124 -10.25704 Alpha occ. eigenvalues -- -10.24957 -10.24482 -10.24267 -10.24136 -10.23868 Alpha occ. eigenvalues -- -10.23558 -10.23507 -10.23443 -10.23058 -10.22866 Alpha occ. eigenvalues -- -10.20379 -8.02908 -5.97550 -5.97189 -5.96920 Alpha occ. eigenvalues -- -1.26184 -1.25594 -1.12239 -1.06104 -1.00218 Alpha occ. eigenvalues -- -0.94085 -0.93130 -0.90063 -0.89884 -0.87697 Alpha occ. eigenvalues -- -0.84711 -0.82957 -0.81831 -0.79157 -0.78430 Alpha occ. eigenvalues -- -0.78377 -0.76463 -0.74746 -0.69121 -0.67452 Alpha occ. eigenvalues -- -0.65721 -0.65650 -0.65460 -0.64281 -0.62381 Alpha occ. eigenvalues -- -0.61687 -0.60521 -0.58290 -0.57428 -0.56306 Alpha occ. eigenvalues -- -0.55731 -0.55336 -0.53544 -0.53289 -0.51377 Alpha occ. eigenvalues -- -0.51055 -0.49963 -0.49268 -0.48863 -0.48222 Alpha occ. eigenvalues -- -0.47870 -0.47061 -0.46377 -0.46047 -0.45495 Alpha occ. eigenvalues -- -0.44990 -0.44770 -0.44604 -0.44350 -0.43643 Alpha occ. eigenvalues -- -0.42660 -0.41710 -0.41361 -0.40445 -0.40227 Alpha occ. eigenvalues -- -0.38856 -0.38598 -0.38242 -0.37687 -0.37558 Alpha occ. eigenvalues -- -0.37309 -0.37147 -0.36908 -0.36369 -0.35880 Alpha occ. eigenvalues -- -0.34493 -0.33879 -0.31644 -0.31005 -0.30487 Alpha occ. eigenvalues -- -0.30216 -0.29415 -0.28726 -0.28332 -0.28140 Alpha occ. eigenvalues -- -0.27410 -0.26040 -0.23968 Alpha virt. eigenvalues -- -0.06595 -0.03218 -0.01827 -0.01624 -0.00782 Alpha virt. eigenvalues -- -0.00405 0.01127 0.03388 0.03658 0.04288 Alpha virt. eigenvalues -- 0.08058 0.08722 0.10085 0.10684 0.10805 Alpha virt. eigenvalues -- 0.12391 0.12797 0.13091 0.13747 0.14465 Alpha virt. eigenvalues -- 0.14768 0.15247 0.15432 0.15689 0.16768 Alpha virt. eigenvalues -- 0.17225 0.17397 0.17545 0.18121 0.18408 Alpha virt. eigenvalues -- 0.18877 0.19731 0.20274 0.20821 0.21229 Alpha virt. eigenvalues -- 0.21709 0.22090 0.22348 0.23578 0.24420 Alpha virt. eigenvalues -- 0.25121 0.25289 0.25978 0.27037 0.27451 Alpha virt. eigenvalues -- 0.29002 0.30064 0.30325 0.30598 0.32249 Alpha virt. eigenvalues -- 0.32972 0.33612 0.34325 0.35397 0.36721 Alpha virt. eigenvalues -- 0.37833 0.38058 0.38880 0.39907 0.40607 Alpha virt. eigenvalues -- 0.43557 0.43709 0.44190 0.45271 0.48244 Alpha virt. eigenvalues -- 0.48743 0.49990 0.50388 0.50974 0.51821 Alpha virt. eigenvalues -- 0.51914 0.52151 0.52599 0.53440 0.54156 Alpha virt. eigenvalues -- 0.54205 0.54562 0.54948 0.55370 0.56270 Alpha virt. eigenvalues -- 0.56631 0.57547 0.57730 0.58361 0.58396 Alpha virt. eigenvalues -- 0.58575 0.59236 0.59480 0.59884 0.60420 Alpha virt. eigenvalues -- 0.61253 0.61314 0.62089 0.62258 0.63329 Alpha virt. eigenvalues -- 0.63839 0.64532 0.65290 0.65731 0.65883 Alpha virt. eigenvalues -- 0.66184 0.66482 0.66626 0.67212 0.68016 Alpha virt. eigenvalues -- 0.68836 0.70167 0.71283 0.71886 0.72828 Alpha virt. eigenvalues -- 0.73001 0.73826 0.74716 0.75181 0.76154 Alpha virt. eigenvalues -- 0.76869 0.77280 0.78350 0.78689 0.79066 Alpha virt. eigenvalues -- 0.79280 0.79709 0.80011 0.80872 0.81346 Alpha virt. eigenvalues -- 0.81980 0.82636 0.82720 0.83210 0.83686 Alpha virt. eigenvalues -- 0.84156 0.84536 0.84902 0.85881 0.86364 Alpha virt. eigenvalues -- 0.86989 0.87413 0.88261 0.88497 0.88605 Alpha virt. eigenvalues -- 0.88898 0.89581 0.90509 0.90607 0.91327 Alpha virt. eigenvalues -- 0.92231 0.93559 0.93763 0.95058 0.95654 Alpha virt. eigenvalues -- 0.95822 0.96898 0.98268 0.98428 0.99062 Alpha virt. eigenvalues -- 0.99999 1.00105 1.00867 1.02034 1.02481 Alpha virt. eigenvalues -- 1.04174 1.04629 1.05450 1.07455 1.09010 Alpha virt. eigenvalues -- 1.09978 1.11723 1.12589 1.13180 1.14074 Alpha virt. eigenvalues -- 1.15383 1.15846 1.16862 1.17049 1.18034 Alpha virt. eigenvalues -- 1.19186 1.19724 1.21199 1.21856 1.22230 Alpha virt. eigenvalues -- 1.23166 1.23377 1.24159 1.25466 1.26918 Alpha virt. eigenvalues -- 1.27955 1.28746 1.29439 1.31030 1.31457 Alpha virt. eigenvalues -- 1.31991 1.32565 1.34449 1.35246 1.36002 Alpha virt. eigenvalues -- 1.36783 1.36930 1.37253 1.37838 1.38207 Alpha virt. eigenvalues -- 1.38544 1.39050 1.39655 1.39963 1.41558 Alpha virt. eigenvalues -- 1.42985 1.43205 1.43597 1.44615 1.45526 Alpha virt. eigenvalues -- 1.46050 1.47632 1.48599 1.49287 1.50202 Alpha virt. eigenvalues -- 1.51686 1.52123 1.52291 1.53520 1.54532 Alpha virt. eigenvalues -- 1.57433 1.59430 1.60928 1.62627 1.62908 Alpha virt. eigenvalues -- 1.64551 1.65863 1.67527 1.68690 1.70393 Alpha virt. eigenvalues -- 1.72114 1.73086 1.74836 1.75130 1.75277 Alpha virt. eigenvalues -- 1.76442 1.76974 1.77370 1.78660 1.79583 Alpha virt. eigenvalues -- 1.80260 1.80626 1.80903 1.81420 1.81927 Alpha virt. eigenvalues -- 1.82344 1.83043 1.84880 1.85626 1.86157 Alpha virt. eigenvalues -- 1.87404 1.88437 1.89078 1.90050 1.91369 Alpha virt. eigenvalues -- 1.91587 1.92460 1.92866 1.93230 1.93276 Alpha virt. eigenvalues -- 1.93641 1.94044 1.95354 1.95859 1.96635 Alpha virt. eigenvalues -- 1.96793 1.97829 1.98054 1.98774 2.00146 Alpha virt. eigenvalues -- 2.00839 2.01389 2.02637 2.04014 2.05081 Alpha virt. eigenvalues -- 2.05444 2.06175 2.06554 2.06786 2.08263 Alpha virt. eigenvalues -- 2.09058 2.09723 2.10627 2.11038 2.11868 Alpha virt. eigenvalues -- 2.12337 2.12878 2.14928 2.15305 2.16079 Alpha virt. eigenvalues -- 2.18124 2.18871 2.20855 2.21981 2.22727 Alpha virt. eigenvalues -- 2.23977 2.24578 2.24810 2.25670 2.26182 Alpha virt. eigenvalues -- 2.27150 2.27637 2.28160 2.28878 2.29444 Alpha virt. eigenvalues -- 2.29939 2.31022 2.31419 2.32943 2.33033 Alpha virt. eigenvalues -- 2.35253 2.35415 2.35602 2.37197 2.37813 Alpha virt. eigenvalues -- 2.39210 2.39751 2.40086 2.40973 2.41488 Alpha virt. eigenvalues -- 2.42254 2.44133 2.45277 2.45926 2.46773 Alpha virt. eigenvalues -- 2.47793 2.48943 2.49163 2.50221 2.50408 Alpha virt. eigenvalues -- 2.50932 2.52435 2.53895 2.54151 2.55554 Alpha virt. eigenvalues -- 2.56651 2.57137 2.58005 2.58419 2.58508 Alpha virt. eigenvalues -- 2.58784 2.59491 2.60126 2.61186 2.61498 Alpha virt. eigenvalues -- 2.62040 2.64286 2.64714 2.65924 2.66174 Alpha virt. eigenvalues -- 2.67040 2.68830 2.69424 2.69741 2.70041 Alpha virt. eigenvalues -- 2.72051 2.73160 2.74985 2.75748 2.76195 Alpha virt. eigenvalues -- 2.77538 2.78732 2.79585 2.80417 2.82495 Alpha virt. eigenvalues -- 2.83346 2.83779 2.84499 2.87063 2.88966 Alpha virt. eigenvalues -- 2.89845 2.91540 2.91722 2.94111 2.95034 Alpha virt. eigenvalues -- 2.97874 2.98368 3.02342 3.05040 3.05312 Alpha virt. eigenvalues -- 3.05795 3.06993 3.09023 3.11015 3.13121 Alpha virt. eigenvalues -- 3.14211 3.18543 3.19598 3.19953 3.20296 Alpha virt. eigenvalues -- 3.24523 3.25891 3.27070 3.30967 3.32382 Alpha virt. eigenvalues -- 3.35994 3.36551 3.39416 3.40717 3.46550 Alpha virt. eigenvalues -- 3.47283 3.47961 3.48509 3.50865 3.52601 Alpha virt. eigenvalues -- 3.54583 3.56560 3.57890 3.78717 3.82157 Alpha virt. eigenvalues -- 3.84433 3.97425 4.04087 4.06724 4.09383 Alpha virt. eigenvalues -- 4.10175 4.11032 4.14938 4.16394 4.16655 Alpha virt. eigenvalues -- 4.19090 4.19769 4.24764 4.29138 4.33032 Alpha virt. eigenvalues -- 4.37418 4.38445 4.42880 4.43505 4.44993 Alpha virt. eigenvalues -- 4.45502 4.49861 4.53759 4.61864 4.64870 Alpha virt. eigenvalues -- 4.65484 4.77485 4.87840 4.91837 5.33179 Alpha virt. eigenvalues -- 5.73009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.351135 -0.000065 -0.000000 0.000003 0.000043 -0.082381 2 F -0.000065 9.110394 -0.000001 0.000014 -0.001175 -0.000000 3 F -0.000000 -0.000001 9.080261 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.222118 -0.005564 0.003609 5 N 0.000043 -0.001175 -0.000000 -0.005564 6.768871 0.000012 6 N -0.082381 -0.000000 -0.000000 0.003609 0.000012 6.890997 7 N -0.000003 -0.000006 -0.000000 -0.016974 0.258029 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.075863 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002853 -0.000062 0.000000 0.224310 -0.041049 -0.004016 11 C -0.064822 -0.005529 -0.000000 -0.063304 0.003901 -0.065329 12 C 0.002942 -0.001866 -0.000000 -0.044277 0.233556 -0.003888 13 C -0.000246 -0.057732 0.000014 -0.055126 -0.012612 0.000050 14 C 0.003550 0.000088 -0.000000 -0.003543 -0.000092 -0.006706 15 C 0.291410 -0.000041 0.000000 -0.004213 0.000409 0.442258 16 C -0.000062 0.267417 0.003342 0.003194 -0.000740 -0.000002 17 C 0.000004 0.003036 0.003228 -0.007793 0.000809 0.000003 18 C -0.089823 -0.000000 -0.000000 0.000336 -0.000006 0.428902 19 C -0.000001 -0.037556 -0.037212 -0.000051 -0.000053 0.000000 20 C -0.000000 -0.000034 -0.041036 0.000941 0.000007 0.000000 21 C -0.000002 0.000421 0.000000 -0.000223 0.378657 -0.000000 22 C 0.317169 0.000000 0.000000 -0.000013 -0.000001 -0.108947 23 C -0.000000 0.002546 0.288486 -0.000015 0.000026 0.000000 24 C 0.003080 -0.000000 -0.000000 0.000029 -0.000000 -0.069413 25 C 0.000000 -0.000001 0.000000 0.000226 -0.110043 -0.000000 26 C 0.000241 0.000000 0.000000 0.000000 0.000000 0.004705 27 C 0.000136 -0.000000 0.000000 -0.000154 0.000000 -0.008258 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000118 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 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000933 0.012233 0.000000 0.003129 0.000002 0.003777 33 H -0.002089 0.000183 0.000000 -0.000417 -0.035710 0.002062 34 H 0.001768 0.011179 0.000000 0.003509 -0.032988 0.000194 35 H 0.000241 -0.000002 -0.000000 0.007539 -0.000002 0.007752 36 H -0.000169 0.000005 0.000000 -0.000409 -0.000001 0.000269 37 H 0.000896 -0.000000 0.000000 0.000210 0.000001 -0.000257 38 H 0.000012 0.000002 0.000000 0.287038 -0.008432 0.000018 39 H 0.000000 -0.000019 -0.000021 0.020747 0.000045 -0.000000 40 H 0.000000 -0.000522 -0.001566 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000929 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001733 -0.000000 0.000001 -0.042568 0.000000 43 H -0.029204 0.000000 -0.000000 -0.000000 0.000000 0.003942 44 H 0.000000 -0.000000 0.000000 0.000005 0.005084 -0.000000 45 H -0.000048 0.000000 0.000000 0.000000 -0.000000 0.000008 46 H 0.000121 -0.000000 -0.000000 0.000673 -0.000000 0.016690 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 -0.000003 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002853 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-0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000673 -0.000000 -0.000000 5 N 0.000000 0.005084 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003942 -0.000000 0.000008 0.016690 0.000001 -0.000003 7 N 0.000000 -0.047909 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040554 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000554 0.000528 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000072 0.000000 0.000000 12 C 0.000000 -0.000140 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000001 -0.000000 -0.000000 15 C 0.002441 -0.000000 -0.000001 -0.000444 -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 -0.005917 0.000000 -0.010138 -0.011176 -0.000162 -0.000157 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 0.006111 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363622 -0.000000 0.004612 0.000672 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005414 0.000000 -0.034749 -0.039806 0.002623 0.002852 25 C 0.000000 0.404499 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002447 -0.000000 0.373528 0.004617 -0.028108 0.000474 27 C -0.000178 0.000000 0.004649 0.374903 0.000520 -0.028349 28 C 0.000063 -0.000000 -0.032545 0.000400 0.379261 0.003954 29 C 0.000002 -0.000000 0.000476 -0.033764 0.003892 0.380122 30 C 0.000000 0.000000 0.003393 0.003517 -0.039196 -0.040298 31 C 0.000000 0.000000 -0.000198 -0.000175 -0.005341 -0.005543 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 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 0.000180 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 0.000005 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 0.469043 -0.000000 0.002111 -0.000010 -0.000001 0.000000 44 H -0.000000 0.501217 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002111 -0.000000 0.539225 -0.000131 -0.004199 0.000015 46 H -0.000010 -0.000000 -0.000131 0.518489 0.000014 -0.004113 47 H -0.000001 0.000000 -0.004199 0.000014 0.520852 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004113 -0.000134 0.521544 Mulliken charges: 1 1 S 0.299929 2 F -0.304657 3 F -0.294569 4 O -0.575546 5 N -0.282551 6 N -0.456746 7 N -0.325195 8 N -0.503556 9 N -0.528197 10 C 0.219043 11 C -0.149612 12 C -0.121609 13 C -0.010725 14 C -0.381424 15 C 0.034655 16 C 0.339473 17 C -0.148409 18 C 0.256169 19 C -0.241226 20 C -0.190725 21 C 0.272681 22 C -0.391858 23 C 0.363498 24 C 0.053595 25 C 0.208670 26 C -0.155509 27 C -0.144650 28 C -0.117901 29 C -0.112648 30 C 0.043015 31 C 0.277066 32 H 0.160492 33 H 0.197687 34 H 0.180913 35 H 0.166631 36 H 0.143395 37 H 0.144033 38 H 0.349339 39 H 0.162767 40 H 0.176834 41 H 0.163863 42 H 0.192788 43 H 0.197094 44 H 0.171791 45 H 0.153992 46 H 0.169370 47 H 0.169424 48 H 0.169106 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299929 2 F -0.304657 3 F -0.294569 4 O -0.226207 5 N -0.282551 6 N -0.456746 7 N -0.325195 8 N -0.503556 9 N -0.528197 10 C 0.219043 11 C 0.010880 12 C 0.256990 13 C -0.010725 14 C 0.072635 15 C 0.034655 16 C 0.339473 17 C 0.014358 18 C 0.256169 19 C -0.064393 20 C -0.026862 21 C 0.465469 22 C -0.194763 23 C 0.363498 24 C 0.053595 25 C 0.380461 26 C -0.001517 27 C 0.024720 28 C 0.051522 29 C 0.056459 30 C 0.043015 31 C 0.277066 Electronic spatial extent (au): = 17104.3475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9554 Y= -3.1482 Z= 4.9759 Tot= 7.6959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.7810 YY= -189.3274 ZZ= -166.1139 XY= -4.8989 XZ= 25.5075 YZ= -5.5178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7069 YY= 11.7467 ZZ= 34.9602 XY= -4.8989 XZ= 25.5075 YZ= -5.5178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -570.2166 YYY= 15.4612 ZZZ= -40.7832 XYY= 6.6007 XXY= -147.6053 XXZ= 218.6190 XZZ= -31.4100 YZZ= 14.6411 YYZ= -34.3866 XYZ= 22.4627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24788.3728 YYYY= -2752.1903 ZZZZ= -1962.3641 XXXY= -643.3069 XXXZ= 1622.8753 YYYX= 364.3482 YYYZ= 99.4235 ZZZX= 60.9468 ZZZY= 177.1720 XXYY= -3806.0476 XXZZ= -3358.1101 YYZZ= -784.7533 XXYZ= 113.0742 YYXZ= 57.6786 ZZXY= -30.0575 N-N= 3.115584550368D+03 E-N=-1.043132254449D+04 KE= 1.781317989689D+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 0.000871114 0.000422311 -0.001013325 2 9 -0.000278225 0.000036491 -0.001341994 3 9 -0.001809416 -0.000149339 -0.000491067 4 8 0.001009919 0.001005117 -0.001251658 5 7 -0.001608368 0.000618816 0.000565269 6 7 0.000636279 0.000267792 -0.001427279 7 7 -0.000761866 0.000991725 0.000286395 8 7 -0.000290566 0.000863223 -0.000854850 9 7 0.000937470 0.000328805 -0.000454438 10 6 -0.000984884 -0.000594283 0.001534287 11 6 -0.000401969 -0.000011299 0.000410992 12 6 0.000209890 -0.000910257 0.000655933 13 6 0.000242001 0.000101139 -0.000391858 14 6 -0.000127017 -0.000002250 0.000321552 15 6 -0.001383866 -0.000546427 0.001717294 16 6 0.000309679 -0.000283973 0.001623369 17 6 0.000496876 0.000004484 0.000171227 18 6 0.000166798 -0.000070901 0.000558631 19 6 -0.000644085 -0.000025204 -0.000020602 20 6 -0.000794433 0.000104563 -0.000702055 21 6 0.001460814 -0.003269439 0.002195906 22 6 -0.000008481 -0.000151088 0.000109298 23 6 0.002676374 0.000147793 0.000850030 24 6 -0.000518878 -0.000005913 0.000178340 25 6 0.001017064 0.001165214 -0.002375555 26 6 0.000414218 -0.000417277 0.000956200 27 6 0.000284328 0.000066505 -0.000179571 28 6 0.001039793 -0.000071174 0.000594887 29 6 -0.000176447 0.000565682 -0.001689868 30 6 -0.000233299 -0.000088609 0.000142310 31 6 -0.001682108 -0.000534615 0.000668276 32 1 0.000325776 -0.000004342 -0.000358827 33 1 -0.000276606 0.000271058 0.000305313 34 1 0.000187009 0.000267534 -0.000196936 35 1 -0.000116485 -0.000374521 -0.000314106 36 1 0.000100283 -0.000048701 -0.000038343 37 1 -0.000108771 0.000069212 0.000015807 38 1 -0.000472118 -0.000142943 -0.000363103 39 1 -0.000481272 0.000131362 -0.000310013 40 1 0.000064528 -0.000027144 0.000208392 41 1 0.000244638 0.000035472 -0.000196566 42 1 0.000250492 -0.000038732 0.000091095 43 1 -0.000005190 -0.000117986 0.000262755 44 1 0.000074113 0.000068215 -0.000238080 45 1 0.000185780 0.000241374 -0.000221475 46 1 0.000611064 0.000325059 -0.000350055 47 1 -0.000290226 -0.000174246 0.000377305 48 1 -0.000361725 -0.000038286 -0.000019240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003269439 RMS 0.000762412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002845919 RMS 0.000486402 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=-3.54344988D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05928454 RMS(Int)= 0.00081012 Iteration 2 RMS(Cart)= 0.00154146 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00068 0.00000 -0.00222 -0.00222 3.30904 R2 3.24101 -0.00071 0.00000 -0.00242 -0.00242 3.23859 R3 2.56331 -0.00136 0.00000 -0.00253 -0.00253 2.56078 R4 2.53085 0.00188 0.00000 0.00327 0.00327 2.53412 R5 2.65583 0.00184 0.00000 0.00411 0.00411 2.65994 R6 1.84507 -0.00003 0.00000 -0.00005 -0.00005 1.84501 R7 2.55118 0.00133 0.00000 0.00214 0.00214 2.55333 R8 2.72685 0.00033 0.00000 0.00084 0.00084 2.72768 R9 2.53853 -0.00173 0.00000 -0.00317 -0.00317 2.53536 R10 2.44670 0.00185 0.00000 0.00284 0.00284 2.44954 R11 2.59736 0.00119 0.00000 0.00252 0.00252 2.59988 R12 2.50224 -0.00067 0.00000 -0.00113 -0.00113 2.50111 R13 2.49533 0.00285 0.00000 0.00478 0.00477 2.50011 R14 2.55548 0.00123 0.00000 0.00250 0.00250 2.55798 R15 2.19739 0.00109 0.00000 0.00087 0.00087 2.19826 R16 2.94261 0.00045 0.00000 0.00166 0.00166 2.94427 R17 2.92779 0.00036 0.00000 0.00129 0.00129 2.92909 R18 2.89442 0.00010 0.00000 0.00033 0.00033 2.89476 R19 2.89041 0.00022 0.00000 0.00074 0.00074 2.89115 R20 2.83781 0.00053 0.00000 0.00166 0.00166 2.83947 R21 2.07090 -0.00045 0.00000 -0.00130 -0.00130 2.06960 R22 2.06515 -0.00018 0.00000 -0.00052 -0.00052 2.06464 R23 2.05822 -0.00033 0.00000 -0.00095 -0.00095 2.05727 R24 2.63488 0.00031 0.00000 0.00068 0.00068 2.63555 R25 2.63731 0.00053 0.00000 0.00116 0.00116 2.63847 R26 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R27 2.06607 -0.00007 0.00000 -0.00020 -0.00020 2.06587 R28 2.06586 -0.00009 0.00000 -0.00027 -0.00027 2.06559 R29 2.61794 0.00012 0.00000 0.00024 0.00024 2.61817 R30 2.62914 0.00021 0.00000 0.00046 0.00046 2.62961 R31 2.04954 -0.00008 0.00000 -0.00022 -0.00022 2.04932 R32 2.59475 -0.00004 0.00000 -0.00018 -0.00018 2.59457 R33 2.77344 0.00024 0.00000 0.00066 0.00066 2.77410 R34 2.62500 0.00006 0.00000 0.00010 0.00010 2.62510 R35 2.04794 0.00011 0.00000 0.00032 0.00032 2.04826 R36 2.62319 0.00014 0.00000 0.00028 0.00028 2.62348 R37 2.04950 0.00011 0.00000 0.00031 0.00031 2.04982 R38 2.04260 -0.00001 0.00000 -0.00002 -0.00002 2.04258 R39 2.04270 0.00020 0.00000 0.00055 0.00055 2.04325 R40 2.64961 0.00087 0.00000 0.00191 0.00191 2.65152 R41 2.65058 0.00113 0.00000 0.00248 0.00248 2.65306 R42 2.04269 0.00022 0.00000 0.00060 0.00060 2.04329 R43 2.61879 -0.00018 0.00000 -0.00035 -0.00035 2.61843 R44 2.05218 -0.00029 0.00000 -0.00083 -0.00083 2.05134 R45 2.61991 -0.00033 0.00000 -0.00070 -0.00070 2.61921 R46 2.05076 -0.00033 0.00000 -0.00093 -0.00093 2.04983 R47 2.65004 0.00085 0.00000 0.00188 0.00188 2.65192 R48 2.05113 -0.00004 0.00000 -0.00012 -0.00012 2.05101 R49 2.64876 0.00056 0.00000 0.00124 0.00124 2.65000 R50 2.05131 -0.00000 0.00000 -0.00001 -0.00001 2.05131 R51 2.70200 -0.00079 0.00000 -0.00193 -0.00193 2.70007 A1 1.55854 0.00085 0.00000 0.00257 0.00257 1.56111 A2 1.86284 0.00002 0.00000 0.00011 0.00011 1.86295 A3 2.08935 0.00003 0.00000 0.00064 0.00063 2.08998 A4 1.91052 0.00050 0.00000 0.00165 0.00165 1.91216 A5 2.27037 -0.00053 0.00000 -0.00162 -0.00162 2.26875 A6 1.95850 -0.00053 0.00000 -0.00112 -0.00112 1.95738 A7 1.78835 0.00120 0.00000 0.00408 0.00408 1.79243 A8 1.78799 0.00101 0.00000 0.00569 0.00568 1.79368 A9 1.87845 0.00046 0.00000 0.00445 0.00445 1.88290 A10 1.89977 0.00005 0.00000 0.00112 0.00112 1.90089 A11 1.93772 -0.00039 0.00000 -0.00349 -0.00349 1.93423 A12 1.92295 -0.00030 0.00000 -0.00100 -0.00100 1.92195 A13 1.90533 -0.00007 0.00000 -0.00112 -0.00111 1.90421 A14 1.91929 0.00024 0.00000 0.00010 0.00010 1.91938 A15 1.93723 0.00023 0.00000 0.00325 0.00323 1.94046 A16 1.94249 0.00015 0.00000 0.00393 0.00392 1.94640 A17 1.85767 -0.00009 0.00000 -0.00207 -0.00206 1.85561 A18 1.92405 0.00000 0.00000 0.00233 0.00231 1.92636 A19 1.91431 -0.00029 0.00000 -0.00595 -0.00595 1.90836 A20 1.88616 -0.00003 0.00000 -0.00198 -0.00198 1.88418 A21 1.91935 -0.00026 0.00000 -0.00110 -0.00109 1.91825 A22 1.90372 -0.00025 0.00000 -0.00307 -0.00307 1.90065 A23 1.88482 0.00011 0.00000 0.00022 0.00022 1.88504 A24 1.89269 0.00045 0.00000 0.00371 0.00371 1.89640 A25 1.95476 0.00011 0.00000 0.00138 0.00138 1.95614 A26 1.90801 -0.00017 0.00000 -0.00132 -0.00132 1.90669 A27 2.14643 -0.00041 0.00000 -0.00170 -0.00170 2.14474 A28 2.10262 0.00038 0.00000 0.00146 0.00146 2.10408 A29 2.03412 0.00003 0.00000 0.00024 0.00024 2.03437 A30 1.91479 0.00075 0.00000 0.00536 0.00536 1.92014 A31 1.92909 0.00001 0.00000 -0.00030 -0.00030 1.92878 A32 1.92470 -0.00019 0.00000 -0.00151 -0.00151 1.92319 A33 1.90091 -0.00033 0.00000 -0.00147 -0.00147 1.89944 A34 1.89792 -0.00021 0.00000 -0.00063 -0.00063 1.89729 A35 1.89592 -0.00004 0.00000 -0.00153 -0.00153 1.89439 A36 1.98406 -0.00042 0.00000 -0.00119 -0.00120 1.98286 A37 2.12271 -0.00013 0.00000 -0.00068 -0.00069 2.12202 A38 2.17619 0.00055 0.00000 0.00204 0.00202 2.17822 A39 2.08204 -0.00010 0.00000 -0.00041 -0.00042 2.08163 A40 2.04519 0.00011 0.00000 0.00043 0.00043 2.04562 A41 2.15592 -0.00001 0.00000 0.00001 0.00001 2.15593 A42 2.13173 0.00002 0.00000 0.00022 0.00022 2.13195 A43 2.05084 0.00057 0.00000 0.00350 0.00350 2.05434 A44 2.10059 -0.00058 0.00000 -0.00370 -0.00370 2.09689 A45 2.00078 0.00017 0.00000 0.00078 0.00077 2.00155 A46 2.07047 0.00095 0.00000 0.00379 0.00379 2.07426 A47 2.21180 -0.00112 0.00000 -0.00450 -0.00450 2.20730 A48 2.05019 -0.00024 0.00000 -0.00111 -0.00111 2.04908 A49 2.11262 -0.00007 0.00000 -0.00065 -0.00065 2.11197 A50 2.12038 0.00031 0.00000 0.00176 0.00176 2.12213 A51 2.06878 -0.00036 0.00000 -0.00157 -0.00157 2.06721 A52 2.12448 -0.00012 0.00000 -0.00109 -0.00109 2.12339 A53 2.08992 0.00048 0.00000 0.00266 0.00266 2.09258 A54 1.92990 -0.00111 0.00000 -0.00462 -0.00462 1.92528 A55 2.13975 0.00034 0.00000 0.00096 0.00096 2.14071 A56 2.21353 0.00077 0.00000 0.00366 0.00366 2.21718 A57 1.92289 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2.08962 A76 2.10484 -0.00031 0.00000 -0.00235 -0.00235 2.10250 A77 2.08693 0.00073 0.00000 0.00412 0.00412 2.09105 A78 2.09317 -0.00077 0.00000 -0.00342 -0.00342 2.08975 A79 2.10344 0.00001 0.00000 -0.00062 -0.00062 2.10282 A80 2.08658 0.00076 0.00000 0.00404 0.00404 2.09061 A81 2.09147 0.00093 0.00000 0.00381 0.00381 2.09528 A82 2.09394 -0.00028 0.00000 -0.00117 -0.00117 2.09277 A83 2.09777 -0.00065 0.00000 -0.00264 -0.00264 2.09513 A84 3.14037 0.00002 0.00000 0.00100 0.00100 3.14138 A85 3.14083 -0.00000 0.00000 -0.00019 -0.00019 3.14064 D1 0.00546 -0.00005 0.00000 -0.00187 -0.00187 0.00358 D2 -3.11451 -0.00016 0.00000 -0.00965 -0.00964 -3.12415 D3 -0.00536 0.00006 0.00000 0.00345 0.00345 -0.00191 D4 3.12376 0.00006 0.00000 0.00274 0.00274 3.12649 D5 -2.82887 -0.00035 0.00000 -0.02265 -0.02265 -2.85152 D6 -0.74496 -0.00041 0.00000 -0.02067 -0.02067 -0.76563 D7 1.37007 -0.00032 0.00000 -0.02202 -0.02202 1.34806 D8 3.00285 -0.00007 0.00000 -0.00115 -0.00116 3.00168 D9 0.01654 -0.00008 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-0.02163 -0.02163 -0.90105 D46 -2.95970 0.00011 0.00000 -0.01950 -0.01949 -2.97919 D47 1.21646 -0.00004 0.00000 -0.02120 -0.02120 1.19526 D48 -3.03477 -0.00009 0.00000 -0.04991 -0.04991 -3.08468 D49 0.10266 -0.00009 0.00000 -0.05032 -0.05032 0.05235 D50 1.18033 -0.00038 0.00000 -0.05258 -0.05258 1.12775 D51 -1.96542 -0.00038 0.00000 -0.05299 -0.05299 -2.01841 D52 -0.93125 -0.00012 0.00000 -0.05070 -0.05070 -0.98195 D53 2.20618 -0.00012 0.00000 -0.05111 -0.05111 2.15508 D54 1.11611 0.00017 0.00000 0.00672 0.00673 1.12284 D55 -0.98037 0.00009 0.00000 0.00530 0.00530 -0.97507 D56 -3.07704 0.00027 0.00000 0.00838 0.00838 -3.06866 D57 -1.04439 -0.00018 0.00000 -0.00224 -0.00224 -1.04663 D58 -3.14088 -0.00027 0.00000 -0.00366 -0.00366 3.13864 D59 1.04564 -0.00009 0.00000 -0.00058 -0.00059 1.04505 D60 -3.11923 0.00003 0.00000 0.00246 0.00246 -3.11678 D61 1.06746 -0.00005 0.00000 0.00103 0.00103 1.06850 D62 -1.02920 0.00012 0.00000 0.00411 0.00411 -1.02509 D63 1.88995 -0.00009 0.00000 0.00162 0.00162 1.89156 D64 -1.22756 -0.00020 0.00000 -0.00700 -0.00701 -1.23457 D65 -2.23578 0.00032 0.00000 0.01020 0.01021 -2.22557 D66 0.92990 0.00021 0.00000 0.00158 0.00158 0.93149 D67 -0.14384 -0.00005 0.00000 0.00311 0.00311 -0.14072 D68 3.02185 -0.00016 0.00000 -0.00551 -0.00551 3.01633 D69 -0.00090 -0.00010 0.00000 -0.00464 -0.00464 -0.00553 D70 3.13232 -0.00002 0.00000 -0.00109 -0.00109 3.13123 D71 -3.13848 -0.00010 0.00000 -0.00424 -0.00424 3.14046 D72 -0.00526 -0.00002 0.00000 -0.00070 -0.00070 -0.00596 D73 -3.13499 0.00003 0.00000 0.00125 0.00126 -3.13373 D74 0.01421 -0.00006 0.00000 -0.00251 -0.00252 0.01170 D75 0.00271 0.00002 0.00000 0.00086 0.00087 0.00357 D76 -3.13128 -0.00006 0.00000 -0.00290 -0.00291 -3.13419 D77 3.13678 0.00009 0.00000 0.00399 0.00399 3.14077 D78 -0.00200 0.00007 0.00000 0.00294 0.00294 0.00095 D79 0.00340 0.00001 0.00000 0.00052 0.00052 0.00391 D80 -3.13538 -0.00001 0.00000 -0.00053 -0.00053 -3.13591 D81 0.00150 -0.00002 0.00000 -0.00086 -0.00086 0.00063 D82 3.14157 -0.00001 0.00000 -0.00061 -0.00061 3.14096 D83 3.13527 0.00007 0.00000 0.00304 0.00303 3.13830 D84 -0.00784 0.00007 0.00000 0.00329 0.00329 -0.00456 D85 0.00451 -0.00007 0.00000 -0.00446 -0.00446 0.00005 D86 -3.12335 -0.00007 0.00000 -0.00365 -0.00365 -3.12700 D87 3.12730 0.00000 0.00000 0.00002 0.00002 3.12732 D88 -0.00056 0.00001 0.00000 0.00083 0.00083 0.00027 D89 -2.95467 0.00002 0.00000 0.00110 0.00110 -2.95357 D90 0.19048 0.00002 0.00000 0.00120 0.00120 0.19168 D91 0.20639 -0.00005 0.00000 -0.00350 -0.00350 0.20288 D92 -2.93164 -0.00005 0.00000 -0.00340 -0.00340 -2.93505 D93 3.14147 0.00002 0.00000 0.00080 0.00080 -3.14092 D94 0.00119 -0.00001 0.00000 -0.00048 -0.00048 0.00071 D95 -0.00296 0.00004 0.00000 0.00185 0.00185 -0.00111 D96 3.13995 0.00001 0.00000 0.00056 0.00056 3.14051 D97 3.13938 -0.00001 0.00000 -0.00064 -0.00064 3.13874 D98 -0.00354 0.00001 0.00000 0.00066 0.00066 -0.00288 D99 -0.00072 -0.00002 0.00000 -0.00089 -0.00089 -0.00161 D100 3.13954 0.00001 0.00000 0.00041 0.00041 3.13995 D101 -3.12825 -0.00002 0.00000 -0.00077 -0.00076 -3.12901 D102 0.02918 -0.00006 0.00000 -0.00296 -0.00296 0.02622 D103 0.00978 -0.00002 0.00000 -0.00086 -0.00086 0.00893 D104 -3.11597 -0.00006 0.00000 -0.00306 -0.00306 -3.11903 D105 3.12959 0.00002 0.00000 0.00119 0.00119 3.13079 D106 -0.00941 0.00005 0.00000 0.00224 0.00224 -0.00717 D107 -0.00854 0.00003 0.00000 0.00130 0.00130 -0.00724 D108 3.13564 0.00005 0.00000 0.00234 0.00234 3.13798 D109 -0.00425 -0.00001 0.00000 -0.00019 -0.00019 -0.00444 D110 -3.13874 -0.00002 0.00000 -0.00090 -0.00090 -3.13964 D111 3.12168 0.00004 0.00000 0.00200 0.00200 3.12368 D112 -0.01281 0.00003 0.00000 0.00130 0.00130 -0.01152 D113 0.00180 -0.00001 0.00000 -0.00069 -0.00069 0.00110 D114 -3.13812 0.00001 0.00000 0.00030 0.00030 -3.13783 D115 3.14074 -0.00004 0.00000 -0.00174 -0.00174 3.13900 D116 0.00082 -0.00002 0.00000 -0.00075 -0.00075 0.00007 D117 -0.00264 0.00002 0.00000 0.00081 0.00081 -0.00183 D118 -3.14086 -0.00000 0.00000 -0.00025 -0.00025 -3.14111 D119 3.13192 0.00003 0.00000 0.00148 0.00148 3.13341 D120 -0.00630 0.00001 0.00000 0.00043 0.00043 -0.00587 D121 0.00386 -0.00001 0.00000 -0.00037 -0.00037 0.00349 D122 -3.14111 0.00002 0.00000 0.00069 0.00069 -3.14042 D123 -3.13939 -0.00003 0.00000 -0.00135 -0.00135 -3.14074 D124 -0.00117 -0.00001 0.00000 -0.00029 -0.00029 -0.00146 Item Value Threshold Converged? Maximum Force 0.002846 0.000002 NO RMS Force 0.000486 0.000001 NO Maximum Displacement 0.305532 0.000006 NO RMS Displacement 0.059317 0.000004 NO Predicted change in Energy=-1.846024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766620 -1.647403 2.643960 2 9 0 -3.565744 -1.072431 1.742098 3 9 0 -6.938966 -0.931291 -1.507901 4 8 0 -0.766331 0.270340 -1.187214 5 7 0 -2.120258 1.997093 0.762830 6 7 0 1.546693 -1.074111 0.271741 7 7 0 -1.801456 2.707293 -0.341534 8 7 0 -3.690311 3.509554 0.589681 9 7 0 8.581957 0.964281 -1.766027 10 6 0 -1.497848 -0.216313 -0.087514 11 6 0 -0.881610 -1.585377 0.328904 12 6 0 -1.383676 0.796925 1.079890 13 6 0 -2.969420 -0.421521 -0.460202 14 6 0 -0.823360 -2.549191 -0.857838 15 6 0 0.484178 -1.414591 0.931574 16 6 0 -3.933241 -0.833398 0.459865 17 6 0 -3.409661 -0.192669 -1.765284 18 6 0 2.651619 -0.971333 1.085005 19 6 0 -5.269496 -1.011670 0.140197 20 6 0 -4.739871 -0.359716 -2.138090 21 6 0 -3.253241 2.479441 1.295487 22 6 0 2.416504 -1.247611 2.409198 23 6 0 -5.650943 -0.766789 -1.172909 24 6 0 3.933678 -0.573256 0.490992 25 6 0 -2.773664 3.603344 -0.401912 26 6 0 5.137445 -0.662639 1.206338 27 6 0 3.958940 -0.085941 -0.825417 28 6 0 6.334525 -0.267426 0.631244 29 6 0 5.150897 0.310348 -1.411308 30 6 0 6.346376 0.223231 -0.683470 31 6 0 7.578680 0.631293 -1.280488 32 1 0 -1.541414 -1.998204 1.099396 33 1 0 -0.330783 1.053957 1.217857 34 1 0 -1.779891 0.394977 2.010822 35 1 0 -0.148803 -2.160390 -1.621833 36 1 0 -1.816563 -2.677440 -1.296253 37 1 0 -0.458231 -3.526710 -0.532383 38 1 0 -0.975814 1.220686 -1.265929 39 1 0 -2.674178 0.121505 -2.497678 40 1 0 -5.985491 -1.328377 0.889774 41 1 0 -5.073342 -0.179098 -3.154350 42 1 0 -3.707659 2.056908 2.180523 43 1 0 3.106928 -1.225648 3.241015 44 1 0 -2.811405 4.348587 -1.184415 45 1 0 5.144474 -1.056088 2.218026 46 1 0 3.026405 -0.021788 -1.375768 47 1 0 7.263151 -0.340316 1.188311 48 1 0 5.165194 0.689795 -2.428233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462435 0.000000 3 F 8.782188 4.686261 0.000000 4 O 4.550337 4.268561 6.296680 0.000000 5 N 5.015483 3.531342 6.078783 2.935552 0.000000 6 N 2.562148 5.319677 8.671443 3.047323 4.808325 7 N 5.871250 4.662676 6.402633 2.779461 1.351162 8 N 7.118884 4.726328 5.888524 4.711637 2.186913 9 N 9.346035 12.807098 15.638378 9.391861 11.045325 10 C 3.825805 2.890781 5.668726 1.407582 2.451458 11 C 2.842533 3.076492 6.363430 2.399081 3.815315 12 C 3.611763 2.948632 6.367467 2.407939 1.443428 13 C 5.009652 2.372638 4.137007 2.420913 2.840172 14 C 3.950170 4.057235 6.359310 2.839277 4.997720 15 C 1.751068 4.144381 7.828645 2.981950 4.295480 16 C 5.246101 1.355106 3.593893 3.736365 3.374963 17 C 6.244918 3.619401 3.614941 2.745129 3.584547 18 C 2.537840 6.252807 9.934993 4.288019 5.629046 19 C 6.565644 2.339348 2.347300 4.866627 4.399776 20 C 7.405916 4.116114 2.357934 4.134024 4.564238 21 C 5.916799 3.593454 5.751230 4.150741 1.341653 22 C 1.713786 6.021877 10.147342 5.036744 5.815569 23 C 7.518583 3.597046 1.341001 4.993523 4.883838 24 C 3.977351 7.619434 11.060658 5.061434 6.582608 25 C 7.027182 5.204521 6.255866 3.969257 2.088924 26 C 4.705382 8.729287 12.380588 6.438486 7.742423 27 C 4.966452 8.011627 10.951929 4.752475 6.619532 28 C 6.079221 9.994867 13.461137 7.349703 8.753783 29 C 6.284892 9.372079 12.153838 5.921605 7.774425 30 C 6.760528 10.286508 13.360873 7.130679 8.770533 31 C 8.185225 11.672056 14.603268 8.353334 10.005496 32 H 2.799243 2.316901 6.088503 3.312949 4.051017 33 H 3.245829 3.906575 7.418831 2.566734 2.073349 34 H 3.325192 2.326965 6.384077 3.357122 2.059153 35 H 4.392966 4.916826 6.901448 2.545326 5.182463 36 H 4.822769 3.855809 5.415980 3.131179 5.116964 37 H 3.888600 4.566550 7.048954 3.865400 5.912048 38 H 5.152596 4.584140 6.344189 0.976339 2.455284 39 H 6.434638 4.494003 4.502937 2.319342 3.802048 40 H 6.983549 2.578205 2.610678 5.840326 5.100480 41 H 8.359515 5.200587 2.599450 4.756255 5.366639 42 H 5.827167 3.163087 5.742399 4.815069 2.129149 43 H 2.451814 6.840670 11.115701 6.070364 6.622003 44 H 7.963079 6.206524 6.709584 4.562284 3.130331 45 H 4.438094 8.723226 12.645459 6.949294 8.013479 46 H 4.889526 7.367589 10.007661 3.808640 5.927699 47 H 6.784711 10.867734 14.467859 8.395749 9.679508 48 H 7.108944 9.834956 12.246861 6.074459 8.060379 6 7 8 9 10 6 N 0.000000 7 N 5.087753 0.000000 8 N 6.966871 2.253565 0.000000 9 N 7.602794 10.624619 12.752895 0.000000 10 C 3.183412 2.950284 4.375794 10.286577 0.000000 11 C 2.482200 4.441016 5.823670 10.022405 1.558040 12 C 3.569446 2.417539 3.594333 10.365380 1.550007 13 C 4.621352 3.341811 4.132225 11.707260 1.531840 14 C 3.011471 5.371580 6.857340 10.081134 2.547676 15 C 1.296242 4.882096 6.464554 8.860593 2.530383 16 C 5.488443 4.209898 4.351677 12.838085 2.571295 17 C 5.430640 3.608762 4.396712 12.047299 2.543717 18 C 1.375799 5.949553 7.780988 6.858855 4.377549 19 C 6.817744 5.107842 4.810127 14.120935 3.861317 20 C 6.770416 4.611772 4.849079 13.392628 3.838768 21 C 6.059303 2.199871 1.322999 12.318299 3.501597 22 C 2.314173 6.403045 7.952010 7.767740 4.755975 23 C 7.347613 5.251569 5.023735 14.350046 4.327737 24 C 2.448801 6.659344 8.648947 5.391164 5.473897 25 C 6.402958 1.323533 1.353623 11.737784 4.039348 26 C 3.733133 7.867700 9.783493 4.831821 6.774981 27 C 2.828281 6.420161 8.569780 4.833218 5.507997 28 C 4.868606 8.717193 10.712827 3.509267 7.865450 29 C 4.211848 7.431351 9.612796 3.510787 6.799677 30 C 5.062853 8.524943 10.637477 2.592085 7.879100 31 C 6.457762 9.652894 11.780156 1.163269 9.193747 32 H 3.327967 4.928043 5.934052 10.930215 2.141446 33 H 2.991442 2.707047 4.208443 9.399390 2.163243 34 H 4.030978 3.298613 3.920451 11.043396 2.203687 35 H 2.764115 5.297620 7.041402 9.274186 2.820194 36 H 4.042371 5.468736 6.733987 11.027785 2.760395 37 H 3.268268 6.379927 7.823962 10.169360 3.498205 38 H 3.740797 1.935508 4.006332 9.574279 1.930322 39 H 5.187960 3.478060 4.695017 11.311329 2.703102 40 H 7.561773 5.942130 5.363160 14.983995 4.725540 41 H 7.507597 5.191188 5.434767 13.773233 4.710735 42 H 6.407413 3.227597 2.154358 12.953909 3.898050 43 H 3.357661 7.238433 8.697940 7.735774 5.770773 44 H 7.107676 2.103400 2.150318 11.899601 4.875134 45 H 4.090523 8.304236 10.077204 5.636565 7.081044 46 H 2.451779 5.641433 7.838855 5.655863 4.708110 47 H 5.835791 9.684806 11.625756 3.488458 8.854277 48 H 4.847140 7.547107 9.771326 3.491150 7.120120 11 12 13 14 15 11 C 0.000000 12 C 2.547825 0.000000 13 C 2.517181 2.524100 0.000000 14 C 1.529930 3.907075 3.048060 0.000000 15 C 1.502584 2.898565 3.853644 2.489773 0.000000 16 C 3.145644 3.089120 1.394674 3.788357 4.480389 17 C 3.565992 3.630279 1.396217 3.614638 4.891637 18 C 3.665030 4.405720 5.855428 4.282493 2.217615 19 C 4.429254 4.387896 2.449306 4.809176 5.821803 20 C 4.740726 4.791374 2.440005 4.666038 6.150308 21 C 4.804337 2.524404 3.402731 5.985671 5.409641 22 C 3.913983 4.515369 6.158252 4.781668 2.438265 23 C 5.066761 5.072462 2.796019 5.155753 6.518298 24 C 4.923176 5.522541 6.969976 5.324760 3.577850 25 C 5.571066 3.464649 4.030044 6.470335 6.129550 26 C 6.152264 6.683662 8.279901 6.584154 4.721632 27 C 5.197278 5.740488 6.946091 5.379502 4.114159 28 C 7.341731 7.804150 9.369013 7.658925 5.969317 29 C 6.558449 7.010241 8.208520 6.646430 5.499343 30 C 7.519292 7.949357 9.340750 7.689073 6.297316 31 C 8.892709 9.269447 10.632202 8.993797 7.707841 32 H 1.095183 2.799644 2.637704 2.156375 2.114661 33 H 2.838967 1.092559 3.457648 4.187340 2.615310 34 H 2.749101 1.088661 2.861399 4.220460 3.092785 35 H 2.161718 4.191651 3.511259 1.090817 2.734369 36 H 2.169765 4.231390 2.667814 1.093211 3.442589 37 H 2.165604 4.706346 3.994181 1.093061 2.737217 38 H 3.228987 2.418427 2.705643 3.794964 3.728978 39 H 3.757168 3.862717 2.129167 3.639673 4.908623 40 H 5.141034 5.072451 3.426588 5.584992 6.470379 41 H 5.628615 5.700443 3.426907 5.380861 7.007657 42 H 4.968026 2.863537 3.696084 6.226312 5.584145 43 H 4.951588 5.378362 7.160142 5.830910 3.499718 44 H 6.420761 4.447448 4.827358 7.185980 6.967962 45 H 6.337398 6.880825 8.568014 6.877887 4.847870 46 H 4.541289 5.113645 6.078485 4.634297 3.704949 47 H 8.284075 8.721966 10.364831 8.628877 6.868366 48 H 7.024390 7.430081 8.442755 6.987127 6.134219 16 17 18 19 20 16 C 0.000000 17 C 2.374017 0.000000 18 C 6.615906 6.743113 0.000000 19 C 1.385476 2.785786 7.977365 0.000000 20 C 2.761231 1.391528 8.086813 2.428197 0.000000 21 C 3.483613 4.066073 6.842478 4.193784 4.696843 22 C 6.655129 7.244542 1.372988 8.017395 8.525250 23 C 2.370841 2.388277 8.606541 1.389143 1.388285 24 C 7.871281 7.691570 1.467989 9.220286 9.065767 25 C 4.666042 4.083257 7.250674 5.274600 4.752487 26 C 9.102951 9.061149 2.507856 10.467229 10.432561 27 C 8.031013 7.429066 2.478451 9.324882 8.801556 28 C 10.284781 10.034844 3.776928 11.638227 11.415778 29 C 9.345106 8.582626 3.757748 10.617885 9.940045 30 C 10.396836 9.824640 4.266816 11.710332 11.196456 31 C 11.734499 11.029849 5.695603 13.030476 12.388070 32 H 2.736167 3.867388 4.316966 3.973903 4.836950 33 H 4.136951 4.464604 3.607515 5.460682 5.718471 34 H 2.924258 4.154569 4.728871 4.201812 5.152136 35 H 4.518446 3.811260 4.072247 5.535866 4.958514 36 H 3.311309 2.988651 5.342832 4.094011 3.824429 37 H 4.507126 4.620261 4.337864 5.470471 5.562426 38 H 3.992993 2.858415 4.846659 5.039474 4.174501 39 H 3.353228 1.084454 6.511070 3.870160 2.151270 40 H 2.154428 3.869634 8.646691 1.083891 3.414357 41 H 3.845841 2.167378 8.847304 3.403777 1.084717 42 H 3.371263 4.551789 7.128171 4.002303 5.055290 43 H 7.579751 8.282270 2.218189 8.934502 9.552845 44 H 5.551138 4.617177 7.955906 6.043935 5.176543 45 H 9.249088 9.475519 2.739571 10.619327 10.824092 46 H 7.243268 6.450106 2.664114 8.491171 7.810914 47 H 11.230893 11.074946 4.655651 12.594304 12.455435 48 H 9.666578 8.645598 4.628201 10.880007 9.964736 21 22 23 24 25 21 C 0.000000 22 C 6.875847 0.000000 23 C 4.730747 8.840045 0.000000 24 C 7.849712 2.536944 9.729902 0.000000 25 C 2.091486 7.640153 5.288784 7.951710 0.000000 26 C 8.960146 3.031927 11.048121 1.403126 9.130757 27 C 7.943234 3.767137 9.640237 1.403939 7.688832 28 C 9.995587 4.412797 12.130778 2.424308 9.950346 29 C 9.091823 4.949788 10.858030 2.425102 8.640681 30 C 10.057803 5.212664 12.048044 2.799082 9.730342 31 C 11.286355 6.617562 13.303726 4.227897 10.806295 32 H 4.797719 4.236046 4.854687 5.690103 5.928718 33 H 3.252506 3.776783 6.110236 4.621881 3.884674 34 H 2.650934 4.523995 5.144986 5.991013 4.135515 35 H 6.298915 4.864481 5.693611 4.863094 6.449708 36 H 5.947653 5.804623 4.285822 6.378646 6.415928 37 H 6.872193 4.702265 5.915378 5.390646 7.497727 38 H 3.651299 5.577353 5.080899 5.514355 3.107386 39 H 4.503695 7.201872 3.377159 7.285507 4.065137 40 H 4.704176 8.538659 2.163786 9.955861 6.025459 41 H 5.493783 9.391091 2.145952 9.724726 5.212610 42 H 1.080888 6.962580 4.795323 8.256047 3.151631 43 H 7.613442 1.081243 9.818023 2.944785 8.436316 44 H 3.136692 8.459464 5.850656 8.516318 1.081260 45 H 9.158202 2.741359 11.319150 2.163747 9.553601 46 H 7.268129 4.024996 8.711633 2.147569 6.908746 47 H 10.888389 5.079738 13.135108 3.409678 10.900409 48 H 9.377578 5.891483 10.985731 3.410836 8.695988 26 27 28 29 30 26 C 0.000000 27 C 2.418570 0.000000 28 C 1.385616 2.792526 0.000000 29 C 2.792661 1.386028 2.430394 0.000000 30 C 2.411982 2.411553 1.403337 1.402322 0.000000 31 C 3.717283 3.718068 2.451598 2.452397 1.428817 32 H 6.811925 6.133152 8.077449 7.511330 8.386335 33 H 5.731347 4.886313 6.820300 6.124890 6.992110 34 H 7.043812 6.419480 8.257468 7.730069 8.562997 35 H 6.179500 4.670243 7.119917 5.851127 6.982086 36 H 7.660327 6.347756 8.715714 7.581927 8.684641 37 H 6.522089 5.606797 7.623549 6.852579 7.770944 38 H 6.857911 5.123780 7.697714 6.195679 7.412735 39 H 8.680787 6.843811 9.544536 7.902384 9.201745 40 H 11.147337 10.167460 12.368317 11.489106 12.528270 41 H 11.113487 9.328169 12.019899 10.383296 11.690898 42 H 9.304882 8.509067 10.423448 9.717291 10.613597 43 H 2.929144 4.308216 4.259869 5.308596 5.291016 44 H 9.695994 8.101327 10.404433 8.930684 10.056563 45 H 1.085525 3.407231 2.134500 3.878047 3.391151 46 H 3.396240 1.084723 3.877124 2.150591 3.400223 47 H 2.150081 3.877837 1.085349 3.412184 2.159080 48 H 3.878139 2.150775 3.412332 1.085506 2.158026 31 32 33 34 35 31 C 0.000000 32 H 9.785408 0.000000 33 H 8.305418 3.285627 0.000000 34 H 9.923277 2.571941 1.778472 0.000000 35 H 8.223382 3.061170 4.292900 4.731441 0.000000 36 H 9.960852 2.505236 4.738314 4.514182 1.776167 37 H 9.079681 2.484415 4.905313 4.857397 1.774677 38 H 8.574787 4.034342 2.571586 3.473532 3.498899 39 H 10.337434 4.326114 4.490676 4.604465 3.514495 40 H 13.875774 4.499159 6.144826 4.681214 6.408382 41 H 12.815684 5.820483 6.567229 6.152673 5.524963 42 H 11.890855 4.722858 3.651839 2.550902 6.701416 43 H 6.624861 5.175949 4.594303 5.293468 5.926282 44 H 11.035460 6.863704 4.772734 5.186964 7.046103 45 H 4.583908 6.843976 5.952400 7.077808 6.631952 46 H 4.599869 5.558564 4.376623 5.894334 3.836159 47 H 2.671806 8.959736 7.720926 9.110093 8.133059 48 H 2.673137 8.040404 6.605478 8.247808 6.083781 36 37 38 39 40 36 H 0.000000 37 H 1.774774 0.000000 38 H 3.987878 4.831537 0.000000 39 H 3.164335 4.699178 2.368511 0.000000 40 H 4.896800 6.116028 6.020103 4.953966 0.000000 41 H 4.505646 6.275386 4.723904 2.505507 4.302070 42 H 6.170759 7.006813 4.476636 5.167149 4.279569 43 H 6.850932 5.678360 6.554835 8.256428 9.392069 44 H 7.096991 8.245173 3.627644 4.428511 6.826786 45 H 7.964609 6.712602 7.401322 9.206298 11.212249 46 H 5.523872 5.013828 4.192084 5.811701 9.383717 47 H 9.699301 8.528402 8.737309 10.608973 13.288789 48 H 7.833555 7.279840 6.272541 7.860250 11.807623 41 42 43 44 45 41 H 0.000000 42 H 5.943541 0.000000 43 H 10.436128 7.637958 0.000000 44 H 5.431108 4.168677 9.256521 0.000000 45 H 11.577362 9.383625 2.286231 10.202114 0.000000 46 H 8.294216 7.894036 4.771839 7.294986 4.297831 47 H 13.079517 11.273413 4.719280 11.362761 2.461999 48 H 10.300963 10.091439 6.328171 8.863406 4.963493 46 47 48 46 H 0.000000 47 H 4.962457 0.000000 48 H 2.487659 4.306036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831937 0.0631919 0.0603391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3110.8316477327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3110.7774975190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.007770 -0.007192 -0.009225 Rot= 1.000000 0.000793 0.000137 -0.000489 Ang= 0.11 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2145 1027. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1323 229. Error on total polarization charges = 0.00848 SCF Done: E(RAPFD) = -1794.25845597 A.U. after 11 cycles NFock= 11 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 0.000097496 -0.000073999 -0.000263661 2 9 -0.000184463 0.000690001 -0.000326093 3 9 -0.000617116 -0.000100461 -0.000163895 4 8 0.000561467 -0.000931021 -0.000232821 5 7 -0.000196714 0.000668544 -0.000390668 6 7 0.000638506 0.000281938 -0.000401880 7 7 0.000183331 -0.000416174 -0.000407087 8 7 -0.001007484 0.001080500 0.000129496 9 7 0.000110585 0.000020594 -0.000043519 10 6 -0.000194806 -0.000767331 0.000023200 11 6 -0.000065596 0.000158891 0.000218718 12 6 0.000429855 -0.000536673 -0.000360673 13 6 -0.000151167 0.000368014 -0.000140819 14 6 0.000214041 0.000290092 0.000145695 15 6 -0.000314535 0.000210546 0.000446546 16 6 0.000260539 -0.000071965 0.000895516 17 6 0.000222650 0.000412391 0.000507925 18 6 -0.000172158 -0.000333853 -0.000391629 19 6 -0.000398135 -0.000037714 -0.000255736 20 6 -0.000436697 0.000019849 -0.000075203 21 6 0.000523941 -0.000157761 -0.001164984 22 6 -0.000185147 0.000111112 0.000201375 23 6 0.001002227 0.000183998 0.000315627 24 6 -0.000294962 0.000102110 -0.000231117 25 6 -0.000274345 -0.000952546 0.001518012 26 6 -0.000091438 -0.000024202 0.000012185 27 6 -0.000145381 -0.000320466 0.000685404 28 6 0.000200150 0.000119865 -0.000230560 29 6 0.000250360 0.000132222 -0.000211701 30 6 -0.000049172 -0.000085942 0.000241471 31 6 -0.000059238 0.000001445 -0.000038940 32 1 0.000401442 -0.000050458 -0.000339017 33 1 0.000011227 -0.000017246 0.000144008 34 1 -0.000471510 -0.000291022 0.000208091 35 1 0.000070760 -0.000010999 -0.000227366 36 1 0.000082609 -0.000036418 0.000012041 37 1 0.000085159 -0.000014859 -0.000041528 38 1 0.000445568 0.000545207 0.000400028 39 1 -0.000334072 -0.000351701 -0.000277140 40 1 0.000056339 -0.000035042 -0.000008552 41 1 0.000097129 -0.000001885 0.000044938 42 1 -0.000052590 0.000288335 -0.000021588 43 1 -0.000159405 0.000021320 0.000035455 44 1 -0.000026258 -0.000099296 0.000131864 45 1 0.000051039 0.000031982 -0.000055326 46 1 -0.000040742 0.000029075 -0.000079020 47 1 -0.000050807 -0.000006366 -0.000022783 48 1 -0.000022484 -0.000042634 0.000085708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518012 RMS 0.000366883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774928 RMS 0.000343188 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= -1.81D-05 DEPred=-1.85D-04 R= 9.81D-02 Trust test= 9.81D-02 RLast= 2.04D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00225 0.00252 0.00375 0.00576 0.00747 Eigenvalues --- 0.01131 0.01193 0.01253 0.01394 0.01682 Eigenvalues --- 0.01694 0.01694 0.01742 0.01780 0.01796 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02164 0.02165 0.02167 0.02172 0.02187 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02239 Eigenvalues --- 0.02244 0.02257 0.02268 0.02356 0.02396 Eigenvalues --- 0.02488 0.02542 0.02562 0.03869 0.04592 Eigenvalues --- 0.04803 0.05047 0.05432 0.05632 0.05688 Eigenvalues --- 0.05773 0.06333 0.06929 0.09125 0.12535 Eigenvalues --- 0.14501 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 0.16015 0.16807 Eigenvalues --- 0.16831 0.17857 0.18135 0.21830 0.21989 Eigenvalues --- 0.22353 0.22512 0.23301 0.23623 0.23844 Eigenvalues --- 0.23899 0.24006 0.24569 0.24658 0.24728 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26646 0.27266 0.28138 0.29282 Eigenvalues --- 0.29464 0.29667 0.32238 0.33135 0.34106 Eigenvalues --- 0.34431 0.34446 0.34486 0.34724 0.35001 Eigenvalues --- 0.35266 0.35338 0.35347 0.35373 0.35446 Eigenvalues --- 0.35458 0.35549 0.35878 0.35883 0.35903 Eigenvalues --- 0.36047 0.39149 0.40946 0.41511 0.42273 Eigenvalues --- 0.42746 0.42971 0.43985 0.45227 0.45317 Eigenvalues --- 0.46545 0.46664 0.47052 0.47408 0.47495 Eigenvalues --- 0.47604 0.47869 0.48047 0.49052 0.51907 Eigenvalues --- 0.52128 0.53121 0.55236 0.56253 0.58257 Eigenvalues --- 0.60829 0.65266 1.25783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.84551413D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40101 0.59899 Iteration 1 RMS(Cart)= 0.04419875 RMS(Int)= 0.00051119 Iteration 2 RMS(Cart)= 0.00090198 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30904 -0.00030 0.00133 -0.00272 -0.00139 3.30765 R2 3.23859 -0.00029 0.00145 -0.00288 -0.00143 3.23716 R3 2.56078 -0.00048 0.00152 -0.00299 -0.00147 2.55931 R4 2.53412 0.00065 -0.00196 0.00384 0.00188 2.53601 R5 2.65994 0.00026 -0.00246 0.00440 0.00193 2.66188 R6 1.84501 0.00040 0.00003 0.00035 0.00038 1.84539 R7 2.55333 -0.00069 -0.00128 0.00150 0.00021 2.55354 R8 2.72768 0.00083 -0.00050 0.00193 0.00143 2.72911 R9 2.53536 0.00020 0.00190 -0.00296 -0.00106 2.53430 R10 2.44954 0.00045 -0.00170 0.00318 0.00148 2.45102 R11 2.59988 -0.00030 -0.00151 0.00221 0.00070 2.60058 R12 2.50111 0.00035 0.00067 -0.00083 -0.00016 2.50096 R13 2.50011 -0.00019 -0.00286 0.00458 0.00173 2.50183 R14 2.55798 -0.00047 -0.00149 0.00201 0.00052 2.55849 R15 2.19826 0.00012 -0.00052 0.00091 0.00039 2.19865 R16 2.94427 -0.00036 -0.00099 0.00096 -0.00003 2.94424 R17 2.92909 -0.00052 -0.00077 0.00031 -0.00047 2.92862 R18 2.89476 0.00019 -0.00020 0.00068 0.00048 2.89524 R19 2.89115 -0.00004 -0.00044 0.00066 0.00022 2.89137 R20 2.83947 -0.00029 -0.00099 0.00118 0.00019 2.83966 R21 2.06960 -0.00046 0.00078 -0.00200 -0.00122 2.06838 R22 2.06464 0.00002 0.00031 -0.00048 -0.00017 2.06447 R23 2.05727 0.00046 0.00057 -0.00026 0.00030 2.05758 R24 2.63555 0.00023 -0.00041 0.00095 0.00055 2.63610 R25 2.63847 -0.00001 -0.00069 0.00115 0.00046 2.63893 R26 2.06135 0.00020 -0.00000 0.00030 0.00030 2.06164 R27 2.06587 -0.00008 0.00012 -0.00032 -0.00020 2.06567 R28 2.06559 0.00003 0.00016 -0.00022 -0.00006 2.06553 R29 2.61817 0.00016 -0.00014 0.00042 0.00028 2.61845 R30 2.62961 0.00016 -0.00028 0.00063 0.00035 2.62996 R31 2.04932 -0.00014 0.00013 -0.00043 -0.00029 2.04903 R32 2.59457 0.00023 0.00011 0.00005 0.00016 2.59473 R33 2.77410 -0.00019 -0.00039 0.00038 -0.00001 2.77408 R34 2.62510 -0.00026 -0.00006 -0.00020 -0.00026 2.62484 R35 2.04826 -0.00003 -0.00019 0.00027 0.00008 2.04833 R36 2.62348 -0.00020 -0.00017 0.00005 -0.00013 2.62335 R37 2.04982 -0.00007 -0.00019 0.00021 0.00002 2.04984 R38 2.04258 -0.00011 0.00001 -0.00018 -0.00017 2.04241 R39 2.04325 -0.00007 -0.00033 0.00044 0.00011 2.04337 R40 2.65152 0.00009 -0.00115 0.00200 0.00085 2.65238 R41 2.65306 -0.00048 -0.00148 0.00190 0.00042 2.65348 R42 2.04329 -0.00016 -0.00036 0.00036 0.00000 2.04329 R43 2.61843 0.00020 0.00021 -0.00013 0.00008 2.61851 R44 2.05134 -0.00006 0.00050 -0.00092 -0.00042 2.05092 R45 2.61921 0.00026 0.00042 -0.00042 -0.00000 2.61921 R46 2.04983 0.00008 0.00056 -0.00082 -0.00026 2.04957 R47 2.65192 -0.00022 -0.00113 0.00163 0.00050 2.65242 R48 2.05101 -0.00005 0.00007 -0.00020 -0.00013 2.05089 R49 2.65000 -0.00006 -0.00074 0.00117 0.00043 2.65043 R50 2.05131 -0.00010 0.00000 -0.00015 -0.00015 2.05116 R51 2.70007 0.00008 0.00115 -0.00181 -0.00066 2.69942 A1 1.56111 -0.00005 -0.00154 0.00242 0.00088 1.56198 A2 1.86295 -0.00001 -0.00006 0.00006 -0.00001 1.86294 A3 2.08998 0.00060 -0.00038 0.00181 0.00144 2.09142 A4 1.91216 -0.00021 -0.00099 0.00107 0.00009 1.91225 A5 2.26875 -0.00040 0.00097 -0.00253 -0.00156 2.26719 A6 1.95738 -0.00034 0.00067 -0.00176 -0.00109 1.95629 A7 1.79243 -0.00061 -0.00244 0.00270 0.00026 1.79269 A8 1.79368 -0.00129 -0.00340 0.00274 -0.00066 1.79302 A9 1.88290 -0.00125 -0.00267 0.00095 -0.00172 1.88118 A10 1.90089 0.00064 -0.00067 0.00215 0.00148 1.90237 A11 1.93423 0.00080 0.00209 0.00095 0.00304 1.93727 A12 1.92195 0.00039 0.00060 -0.00121 -0.00061 1.92134 A13 1.90421 0.00122 0.00067 0.00335 0.00401 1.90822 A14 1.91938 -0.00177 -0.00006 -0.00606 -0.00612 1.91327 A15 1.94046 0.00009 -0.00193 0.00314 0.00122 1.94168 A16 1.94640 -0.00021 -0.00235 0.00243 0.00009 1.94650 A17 1.85561 0.00017 0.00124 -0.00010 0.00113 1.85674 A18 1.92636 -0.00007 -0.00138 0.00114 -0.00023 1.92613 A19 1.90836 0.00005 0.00356 -0.00470 -0.00114 1.90722 A20 1.88418 -0.00001 0.00119 -0.00233 -0.00115 1.88303 A21 1.91825 -0.00010 0.00066 -0.00151 -0.00086 1.91739 A22 1.90065 0.00032 0.00184 -0.00019 0.00164 1.90229 A23 1.88504 -0.00024 -0.00013 -0.00251 -0.00265 1.88240 A24 1.89640 0.00010 -0.00222 0.00533 0.00311 1.89951 A25 1.95614 -0.00013 -0.00083 -0.00054 -0.00137 1.95477 A26 1.90669 0.00006 0.00079 -0.00062 0.00018 1.90686 A27 2.14474 -0.00097 0.00102 -0.00377 -0.00277 2.14197 A28 2.10408 0.00105 -0.00087 0.00358 0.00269 2.10677 A29 2.03437 -0.00008 -0.00014 0.00015 0.00000 2.03437 A30 1.92014 0.00016 -0.00321 0.00584 0.00264 1.92278 A31 1.92878 0.00004 0.00018 -0.00017 0.00001 1.92880 A32 1.92319 0.00001 0.00091 -0.00148 -0.00057 1.92261 A33 1.89944 -0.00009 0.00088 -0.00174 -0.00086 1.89858 A34 1.89729 -0.00010 0.00038 -0.00098 -0.00060 1.89668 A35 1.89439 -0.00002 0.00092 -0.00159 -0.00068 1.89371 A36 1.98286 0.00022 0.00072 -0.00069 0.00003 1.98289 A37 2.12202 -0.00034 0.00042 -0.00142 -0.00101 2.12101 A38 2.17822 0.00012 -0.00121 0.00224 0.00103 2.17925 A39 2.08163 -0.00009 0.00025 -0.00064 -0.00039 2.08123 A40 2.04562 0.00008 -0.00026 0.00054 0.00028 2.04590 A41 2.15593 0.00001 -0.00001 0.00008 0.00008 2.15600 A42 2.13195 -0.00005 -0.00013 0.00014 0.00001 2.13196 A43 2.05434 0.00045 -0.00210 0.00491 0.00281 2.05715 A44 2.09689 -0.00041 0.00222 -0.00506 -0.00284 2.09405 A45 2.00155 0.00012 -0.00046 0.00100 0.00054 2.00208 A46 2.07426 -0.00022 -0.00227 0.00330 0.00103 2.07529 A47 2.20730 0.00010 0.00270 -0.00427 -0.00158 2.20572 A48 2.04908 -0.00007 0.00067 -0.00127 -0.00060 2.04847 A49 2.11197 -0.00000 0.00039 -0.00068 -0.00029 2.11168 A50 2.12213 0.00007 -0.00105 0.00195 0.00089 2.12303 A51 2.06721 0.00004 0.00094 -0.00152 -0.00058 2.06663 A52 2.12339 -0.00010 0.00065 -0.00137 -0.00071 2.12267 A53 2.09258 0.00006 -0.00159 0.00289 0.00130 2.09388 A54 1.92528 0.00091 0.00277 -0.00255 0.00022 1.92550 A55 2.14071 -0.00021 -0.00058 0.00071 0.00013 2.14084 A56 2.21718 -0.00070 -0.00219 0.00182 -0.00038 2.21681 A57 1.92188 0.00004 0.00060 -0.00097 -0.00037 1.92151 A58 2.11074 -0.00016 0.00045 -0.00120 -0.00075 2.10999 A59 2.25047 0.00012 -0.00105 0.00220 0.00114 2.25161 A60 2.06946 -0.00007 0.00044 -0.00085 -0.00041 2.06905 A61 2.08590 -0.00007 0.00088 -0.00158 -0.00070 2.08520 A62 2.12782 0.00014 -0.00132 0.00243 0.00111 2.12893 A63 2.12432 0.00029 0.00236 -0.00330 -0.00094 2.12337 A64 2.08203 -0.00019 -0.00219 0.00326 0.00107 2.08310 A65 2.07683 -0.00010 -0.00017 0.00004 -0.00012 2.07671 A66 2.00105 0.00120 0.00400 -0.00395 0.00005 2.00110 A67 2.12384 -0.00056 -0.00147 0.00122 -0.00025 2.12358 A68 2.15827 -0.00064 -0.00253 0.00273 0.00021 2.15848 A69 2.10763 0.00005 0.00021 -0.00023 -0.00002 2.10761 A70 2.09878 0.00003 -0.00091 0.00162 0.00071 2.09949 A71 2.07670 -0.00008 0.00068 -0.00136 -0.00068 2.07602 A72 2.10723 0.00011 -0.00088 0.00167 0.00080 2.10803 A73 2.07235 0.00000 -0.00223 0.00376 0.00154 2.07389 A74 2.10359 -0.00011 0.00311 -0.00544 -0.00233 2.10126 A75 2.08962 -0.00000 0.00106 -0.00175 -0.00069 2.08893 A76 2.10250 -0.00001 0.00141 -0.00238 -0.00097 2.10152 A77 2.09105 0.00001 -0.00247 0.00413 0.00166 2.09272 A78 2.08975 0.00001 0.00205 -0.00340 -0.00135 2.08840 A79 2.10282 -0.00003 0.00037 -0.00069 -0.00032 2.10250 A80 2.09061 0.00002 -0.00242 0.00409 0.00167 2.09228 A81 2.09528 -0.00006 -0.00228 0.00367 0.00139 2.09667 A82 2.09277 0.00008 0.00070 -0.00101 -0.00031 2.09246 A83 2.09513 -0.00001 0.00158 -0.00266 -0.00108 2.09406 A84 3.14138 -0.00003 -0.00060 0.00002 -0.00059 3.14079 A85 3.14064 0.00002 0.00011 0.00044 0.00055 3.14119 D1 0.00358 0.00007 0.00112 0.00075 0.00187 0.00545 D2 -3.12415 0.00001 0.00578 -0.00934 -0.00356 -3.12772 D3 -0.00191 -0.00012 -0.00207 -0.00015 -0.00221 -0.00413 D4 3.12649 -0.00005 -0.00164 0.00116 -0.00048 3.12601 D5 -2.85152 0.00077 0.01357 -0.00681 0.00676 -2.84476 D6 -0.76563 0.00088 0.01238 -0.00650 0.00587 -0.75975 D7 1.34806 -0.00041 0.01319 -0.01204 0.00115 1.34921 D8 3.00168 0.00003 0.00070 0.00044 0.00115 3.00283 D9 0.01155 0.00014 0.00299 -0.00150 0.00151 0.01306 D10 -1.02528 -0.00005 0.00293 -0.00126 0.00167 -1.02361 D11 1.05025 0.00021 0.00173 0.00421 0.00594 1.05619 D12 3.11898 0.00032 0.00362 0.00194 0.00556 3.12454 D13 1.92966 -0.00014 -0.00014 0.00161 0.00148 1.93114 D14 -2.27799 0.00011 -0.00134 0.00708 0.00574 -2.27224 D15 -0.20926 0.00023 0.00056 0.00481 0.00537 -0.20390 D16 -0.01857 -0.00019 -0.00334 0.00132 -0.00201 -0.02058 D17 3.12701 0.00004 -0.00353 0.00623 0.00270 3.12971 D18 -2.98834 -0.00017 -0.00055 -0.00143 -0.00197 -2.99031 D19 0.15724 0.00006 -0.00074 0.00347 0.00274 0.15998 D20 -0.00417 -0.00000 0.00017 -0.00112 -0.00094 -0.00512 D21 3.12304 0.00006 -0.00463 0.00931 0.00468 3.12772 D22 0.00269 -0.00010 -0.00186 0.00103 -0.00084 0.00185 D23 -3.12575 -0.00003 0.00054 -0.00089 -0.00034 -3.12608 D24 -0.00110 -0.00007 -0.00186 0.00131 -0.00055 -0.00165 D25 3.13228 -0.00005 -0.00178 0.00191 0.00013 3.13241 D26 0.01655 0.00012 0.00200 -0.00045 0.00155 0.01810 D27 -3.12925 -0.00012 0.00221 -0.00563 -0.00342 -3.13266 D28 -0.00958 -0.00002 -0.00003 -0.00056 -0.00060 -0.01018 D29 3.14040 -0.00005 -0.00012 -0.00117 -0.00129 3.13912 D30 -0.94618 0.00004 0.02892 -0.01880 0.01013 -0.93605 D31 1.21191 -0.00014 0.02404 -0.01324 0.01080 1.22270 D32 -3.02166 -0.00017 0.02494 -0.01480 0.01014 -3.01152 D33 -3.01868 -0.00021 0.03097 -0.02127 0.00971 -3.00897 D34 -0.86059 -0.00039 0.02609 -0.01571 0.01038 -0.85022 D35 1.18903 -0.00041 0.02700 -0.01727 0.00972 1.19875 D36 1.15638 0.00097 0.03025 -0.01515 0.01510 1.17148 D37 -2.96872 0.00079 0.02537 -0.00960 0.01577 -2.95296 D38 -0.91910 0.00076 0.02627 -0.01116 0.01511 -0.90399 D39 1.22170 0.00084 0.01507 0.01415 0.02922 1.25092 D40 -0.85645 0.00045 0.01379 0.01206 0.02586 -0.83059 D41 -2.96518 0.00040 0.01481 0.00960 0.02441 -2.94077 D42 -3.00005 -0.00007 0.01179 0.01588 0.02766 -2.97238 D43 1.20500 -0.00046 0.01050 0.01380 0.02430 1.22929 D44 -0.90374 -0.00052 0.01152 0.01133 0.02285 -0.88088 D45 -0.90105 0.00056 0.01296 0.01540 0.02836 -0.87268 D46 -2.97919 0.00017 0.01168 0.01332 0.02500 -2.95419 D47 1.19526 0.00011 0.01270 0.01085 0.02355 1.21882 D48 -3.08468 0.00046 0.02989 0.02369 0.05358 -3.03109 D49 0.05235 0.00020 0.03014 0.01362 0.04376 0.09611 D50 1.12775 0.00076 0.03149 0.01986 0.05135 1.17910 D51 -2.01841 0.00050 0.03174 0.00979 0.04152 -1.97689 D52 -0.98195 0.00061 0.03037 0.02301 0.05337 -0.92857 D53 2.15508 0.00035 0.03061 0.01294 0.04355 2.19863 D54 1.12284 -0.00021 -0.00403 0.00079 -0.00324 1.11960 D55 -0.97507 -0.00022 -0.00318 -0.00071 -0.00389 -0.97896 D56 -3.06866 -0.00022 -0.00502 0.00234 -0.00268 -3.07134 D57 -1.04663 0.00005 0.00134 -0.00541 -0.00407 -1.05070 D58 3.13864 0.00004 0.00219 -0.00691 -0.00472 3.13393 D59 1.04505 0.00004 0.00035 -0.00387 -0.00351 1.04154 D60 -3.11678 0.00008 -0.00147 -0.00036 -0.00183 -3.11861 D61 1.06850 0.00008 -0.00062 -0.00185 -0.00247 1.06602 D62 -1.02509 0.00007 -0.00246 0.00119 -0.00127 -1.02636 D63 1.89156 0.00003 -0.00097 0.00016 -0.00081 1.89076 D64 -1.23457 -0.00004 0.00420 -0.01106 -0.00686 -1.24143 D65 -2.22557 -0.00005 -0.00612 0.00679 0.00067 -2.22490 D66 0.93149 -0.00012 -0.00095 -0.00443 -0.00538 0.92611 D67 -0.14072 -0.00005 -0.00187 0.00033 -0.00154 -0.14226 D68 3.01633 -0.00012 0.00330 -0.01090 -0.00759 3.00874 D69 -0.00553 0.00023 0.00278 -0.00142 0.00137 -0.00417 D70 3.13123 -0.00011 0.00065 -0.00560 -0.00493 3.12630 D71 3.14046 0.00048 0.00254 0.00827 0.01080 -3.13192 D72 -0.00596 0.00014 0.00042 0.00408 0.00450 -0.00146 D73 -3.13373 0.00011 -0.00075 0.00548 0.00474 -3.12899 D74 0.01170 0.00031 0.00151 0.00663 0.00816 0.01986 D75 0.00357 -0.00014 -0.00052 -0.00399 -0.00451 -0.00094 D76 -3.13419 0.00006 0.00174 -0.00283 -0.00109 -3.13527 D77 3.14077 -0.00038 -0.00239 -0.00539 -0.00778 3.13299 D78 0.00095 -0.00031 -0.00176 -0.00441 -0.00617 -0.00523 D79 0.00391 -0.00005 -0.00031 -0.00129 -0.00160 0.00232 D80 -3.13591 0.00003 0.00032 -0.00031 0.00001 -3.13590 D81 0.00063 0.00006 0.00052 0.00117 0.00169 0.00232 D82 3.14096 0.00009 0.00036 0.00206 0.00242 -3.13980 D83 3.13830 -0.00014 -0.00182 0.00001 -0.00179 3.13651 D84 -0.00456 -0.00011 -0.00197 0.00090 -0.00106 -0.00562 D85 0.00005 0.00015 0.00267 -0.00045 0.00222 0.00227 D86 -3.12700 0.00007 0.00218 -0.00185 0.00033 -3.12667 D87 3.12732 0.00007 -0.00001 0.00171 0.00170 3.12902 D88 0.00027 -0.00001 -0.00049 0.00030 -0.00019 0.00008 D89 -2.95357 -0.00005 -0.00066 -0.00060 -0.00126 -2.95483 D90 0.19168 -0.00007 -0.00072 -0.00122 -0.00194 0.18975 D91 0.20288 0.00003 0.00210 -0.00282 -0.00072 0.20217 D92 -2.93505 0.00001 0.00204 -0.00343 -0.00139 -2.93644 D93 -3.14092 -0.00000 -0.00048 0.00079 0.00030 -3.14061 D94 0.00071 -0.00004 0.00029 -0.00181 -0.00152 -0.00082 D95 -0.00111 -0.00008 -0.00111 -0.00020 -0.00131 -0.00242 D96 3.14051 -0.00012 -0.00034 -0.00280 -0.00314 3.13738 D97 3.13874 0.00000 0.00038 -0.00075 -0.00037 3.13837 D98 -0.00288 0.00004 -0.00039 0.00187 0.00147 -0.00141 D99 -0.00161 -0.00004 0.00053 -0.00162 -0.00109 -0.00270 D100 3.13995 0.00000 -0.00025 0.00100 0.00075 3.14071 D101 -3.12901 -0.00003 0.00046 -0.00147 -0.00101 -3.13002 D102 0.02622 -0.00002 0.00178 -0.00347 -0.00170 0.02452 D103 0.00893 -0.00000 0.00051 -0.00085 -0.00034 0.00859 D104 -3.11903 0.00001 0.00183 -0.00285 -0.00102 -3.12005 D105 3.13079 0.00003 -0.00072 0.00185 0.00113 3.13192 D106 -0.00717 0.00002 -0.00134 0.00275 0.00141 -0.00576 D107 -0.00724 0.00000 -0.00078 0.00126 0.00048 -0.00676 D108 3.13798 -0.00000 -0.00140 0.00216 0.00076 3.13874 D109 -0.00444 -0.00000 0.00012 -0.00022 -0.00011 -0.00455 D110 -3.13964 0.00001 0.00054 -0.00066 -0.00012 -3.13977 D111 3.12368 -0.00001 -0.00120 0.00178 0.00058 3.12426 D112 -0.01152 0.00000 -0.00078 0.00134 0.00056 -0.01096 D113 0.00110 0.00000 0.00042 -0.00059 -0.00018 0.00093 D114 -3.13783 -0.00001 -0.00018 0.00006 -0.00011 -3.13794 D115 3.13900 0.00001 0.00104 -0.00150 -0.00045 3.13855 D116 0.00007 -0.00000 0.00045 -0.00084 -0.00039 -0.00032 D117 -0.00183 0.00000 -0.00048 0.00089 0.00041 -0.00142 D118 -3.14111 0.00002 0.00015 0.00024 0.00039 -3.14072 D119 3.13341 -0.00001 -0.00089 0.00131 0.00042 3.13383 D120 -0.00587 0.00001 -0.00026 0.00065 0.00040 -0.00548 D121 0.00349 -0.00001 0.00022 -0.00049 -0.00027 0.00322 D122 -3.14042 -0.00002 -0.00042 0.00017 -0.00025 -3.14066 D123 -3.14074 0.00001 0.00081 -0.00115 -0.00034 -3.14108 D124 -0.00146 -0.00001 0.00017 -0.00049 -0.00032 -0.00178 Item Value Threshold Converged? Maximum Force 0.001775 0.000002 NO RMS Force 0.000343 0.000001 NO Maximum Displacement 0.248756 0.000006 NO RMS Displacement 0.044317 0.000004 NO Predicted change in Energy=-1.453492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765410 -1.649116 2.623211 2 9 0 -3.562227 -0.940795 1.765555 3 9 0 -6.954527 -0.892622 -1.467360 4 8 0 -0.764665 0.270629 -1.215083 5 7 0 -2.141774 1.982369 0.759537 6 7 0 1.557528 -1.070551 0.256287 7 7 0 -1.866862 2.701647 -0.350870 8 7 0 -3.748081 3.461459 0.630537 9 7 0 8.614271 0.948927 -1.730193 10 6 0 -1.491597 -0.214945 -0.110567 11 6 0 -0.872101 -1.583588 0.302329 12 6 0 -1.371694 0.797337 1.056764 13 6 0 -2.967716 -0.413953 -0.469423 14 6 0 -0.805940 -2.543757 -0.887098 15 6 0 0.490835 -1.410694 0.911069 16 6 0 -3.933040 -0.762956 0.475177 17 6 0 -3.413591 -0.233040 -1.780365 18 6 0 2.658487 -0.971939 1.076047 19 6 0 -5.274849 -0.929982 0.172516 20 6 0 -4.749532 -0.391423 -2.136792 21 6 0 -3.271062 2.437842 1.321482 22 6 0 2.416044 -1.249788 2.398675 23 6 0 -5.660267 -0.738029 -1.148068 24 6 0 3.945321 -0.575571 0.491306 25 6 0 -2.858911 3.577016 -0.383888 26 6 0 5.143720 -0.668641 1.216019 27 6 0 3.982102 -0.087190 -0.824671 28 6 0 6.346265 -0.276407 0.650261 29 6 0 5.179158 0.306182 -1.402069 30 6 0 6.368552 0.214718 -0.664425 31 6 0 7.605992 0.619286 -1.252296 32 1 0 -1.531904 -2.002514 1.068601 33 1 0 -0.322046 1.075932 1.175573 34 1 0 -1.742029 0.384924 1.993941 35 1 0 -0.132961 -2.150899 -1.650634 36 1 0 -1.797621 -2.677407 -1.327088 37 1 0 -0.435816 -3.519841 -0.563089 38 1 0 -0.969344 1.222535 -1.289993 39 1 0 -2.679828 0.032786 -2.533114 40 1 0 -5.991293 -1.196795 0.940907 41 1 0 -5.086184 -0.250327 -3.158256 42 1 0 -3.692155 2.005187 2.217928 43 1 0 3.101399 -1.230919 3.234826 44 1 0 -2.932354 4.322714 -1.163418 45 1 0 5.142606 -1.061835 2.227592 46 1 0 3.054899 -0.018892 -1.383201 47 1 0 7.269803 -0.352392 1.215187 48 1 0 5.201174 0.686135 -2.418586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468303 0.000000 3 F 8.769406 4.686338 0.000000 4 O 4.556209 4.263579 6.303269 0.000000 5 N 5.011256 3.402153 6.032184 2.953915 0.000000 6 N 2.562131 5.339159 8.686640 3.058803 4.822699 7 N 5.890938 4.541024 6.328480 2.805629 1.351274 8 N 7.103543 4.550017 5.800043 4.742203 2.187365 9 N 9.343799 12.808529 15.679537 9.417530 11.088701 10 C 3.824195 2.886901 5.669545 1.408605 2.451123 11 C 2.841167 3.129055 6.372216 2.398374 3.812763 12 C 3.606397 2.884774 6.355722 2.409812 1.444185 13 C 5.002623 2.371947 4.137592 2.424478 2.816893 14 C 3.948644 4.147670 6.392814 2.833733 4.998168 15 C 1.750333 4.168724 7.833182 2.987247 4.297264 16 C 5.241637 1.354328 3.594391 3.736828 3.290335 17 C 6.233843 3.618917 3.615419 2.755002 3.602313 18 C 2.536932 6.258887 9.944106 4.302466 5.645407 19 C 6.558032 2.339010 2.347745 4.869154 4.317701 20 C 7.392834 4.115800 2.358251 4.143311 4.563334 21 C 5.889892 3.420112 5.695397 4.172889 1.341092 22 C 1.713030 6.019638 10.143047 5.048547 5.823000 23 C 7.506127 3.596121 1.341997 4.998880 4.839351 24 C 3.976097 7.623672 11.078970 5.080530 6.608157 25 C 7.034970 5.052264 6.158381 4.001119 2.089163 26 C 4.702246 8.727518 12.394285 6.457670 7.766252 27 C 4.967354 8.022145 10.985064 4.776217 6.655423 28 C 6.076414 9.993173 13.482401 7.371844 8.784124 29 C 6.285478 9.380863 12.192937 5.946870 7.815254 30 C 6.758522 10.288847 13.393108 7.154658 8.807833 31 C 8.182833 11.673490 14.640384 8.377997 10.046114 32 H 2.796311 2.394828 6.088333 3.312257 4.043113 33 H 3.271712 3.861870 7.406086 2.561183 2.075121 34 H 3.289460 2.263363 6.386147 3.356507 2.058004 35 H 4.395976 4.989445 6.939065 2.540187 5.189236 36 H 4.819893 3.961577 5.458829 3.125773 5.117222 37 H 3.885236 4.674238 7.086154 3.860167 5.910495 38 H 5.154504 4.554055 6.350415 0.976540 2.480427 39 H 6.425429 4.495002 4.501696 2.337012 3.864185 40 H 6.977663 2.577973 2.611530 5.841170 4.995876 41 H 8.344047 5.200299 2.600458 4.766849 5.385498 42 H 5.778241 2.983343 5.711543 4.833679 2.128639 43 H 2.450674 6.829849 11.106153 6.082991 6.628962 44 H 7.979647 6.056414 6.593178 4.595753 3.130493 45 H 4.434102 8.717927 12.649978 6.965868 8.030228 46 H 4.893948 7.385860 10.047841 3.834208 5.966724 47 H 6.780203 10.861951 14.485147 8.417068 9.707549 48 H 7.109790 9.846376 12.294649 6.100188 8.105528 6 7 8 9 10 6 N 0.000000 7 N 5.130747 0.000000 8 N 6.987751 2.253765 0.000000 9 N 7.604079 10.715816 12.834080 0.000000 10 C 3.188073 2.950437 4.376860 10.300794 0.000000 11 C 2.483632 4.447410 5.816483 10.026766 1.558025 12 C 3.565124 2.419302 3.595335 10.368684 1.549759 13 C 4.629861 3.306493 4.103377 11.729851 1.532093 14 C 3.010590 5.378416 6.857261 10.082164 2.548822 15 C 1.297024 4.905362 6.464131 8.861958 2.530532 16 C 5.503533 4.117635 4.231316 12.854152 2.569836 17 C 5.437040 3.612231 4.424213 12.085902 2.546097 18 C 1.376168 6.000842 7.803692 6.858285 4.382270 19 C 6.834337 5.007697 4.671783 14.144195 3.860623 20 C 6.779900 4.589813 4.848270 13.437004 3.840686 21 C 6.062899 2.199575 1.323912 12.360855 3.500648 22 C 2.314951 6.443379 7.957299 7.765302 4.757821 23 C 7.360662 5.182356 4.945260 14.385657 4.327567 24 C 2.449856 6.725392 8.689386 5.390570 5.482005 25 C 6.443186 1.323451 1.353896 11.847080 4.040200 26 C 3.734085 7.934876 9.821642 4.831295 6.781822 27 C 2.830906 6.497114 8.629384 4.832236 5.521562 28 C 4.870101 8.793551 10.764194 3.508825 7.874943 29 C 4.214468 7.515961 9.684155 3.510098 6.814582 30 C 5.064146 8.608437 10.703481 2.591945 7.891344 31 C 6.458737 9.740829 11.854871 1.163476 9.206824 32 H 3.327612 4.925061 5.912558 10.931108 2.141837 33 H 2.997544 2.712828 4.210169 9.397732 2.165264 34 H 4.003114 3.298625 3.917676 11.019992 2.202615 35 H 2.767897 5.314415 7.054885 9.280588 2.822343 36 H 4.043030 5.467360 6.732182 11.032692 2.763566 37 H 3.262487 6.387475 7.818848 10.160517 3.498826 38 H 3.746239 1.968570 4.052481 9.597620 1.931358 39 H 5.191657 3.542022 4.785985 11.359607 2.709612 40 H 7.580854 5.820435 5.179543 15.002047 4.724076 41 H 7.514705 5.192264 5.470177 13.826788 4.712825 42 H 6.392759 3.227301 2.154917 12.967323 3.897862 43 H 3.358712 7.280516 8.701500 7.732716 5.772302 44 H 7.159743 2.103180 2.150685 12.042767 4.875923 45 H 4.091320 8.363307 10.102232 5.635573 7.084974 46 H 2.456833 5.717585 7.902438 5.653645 4.725321 47 H 5.836551 9.760038 11.673947 3.489454 8.862203 48 H 4.849438 7.635108 9.853362 3.491730 7.136672 11 12 13 14 15 11 C 0.000000 12 C 2.547071 0.000000 13 C 2.520962 2.518682 0.000000 14 C 1.530045 3.906608 3.063298 0.000000 15 C 1.502682 2.892342 3.854974 2.489751 0.000000 16 C 3.173746 3.055038 1.394964 3.847831 4.492242 17 C 3.552571 3.644218 1.396461 3.596829 4.886228 18 C 3.665761 4.401484 5.861227 4.280981 2.217755 19 C 4.452891 4.358916 2.449742 4.868079 5.832637 20 C 4.733395 4.798097 2.440388 4.663281 6.147342 21 C 4.792242 2.523674 3.381138 5.980884 5.397364 22 C 3.913821 4.509812 6.157068 4.780360 2.438297 23 C 5.073968 5.060681 2.795606 5.185870 6.521394 24 C 4.925380 5.520440 6.981347 5.324306 3.578702 25 C 5.572265 3.466109 3.993368 6.475475 6.146134 26 C 6.153216 6.680200 8.288606 6.583132 4.721544 27 C 5.203136 5.743284 6.966559 5.381818 4.117451 28 C 7.344018 7.802888 9.382050 7.658877 5.969983 29 C 6.564597 7.014325 8.231645 6.648966 5.502603 30 C 7.523003 7.950682 9.359442 7.689740 6.298547 31 C 8.896492 9.271585 10.652876 8.994377 7.708853 32 H 1.094537 2.804456 2.636399 2.155162 2.113419 33 H 2.852746 1.092470 3.453308 4.194152 2.629458 34 H 2.737401 1.088822 2.865079 4.213528 3.063093 35 H 2.163847 4.190055 3.528184 1.090975 2.738493 36 H 2.169799 4.235329 2.688482 1.093108 3.442519 37 H 2.165264 4.705084 4.008220 1.093029 2.735018 38 H 3.227889 2.418666 2.710151 3.791303 3.729704 39 H 3.730988 3.896534 2.131026 3.586000 4.898891 40 H 5.173347 5.032960 3.426936 5.660724 6.485725 41 H 5.613531 5.715019 3.427026 5.360828 7.000643 42 H 4.949902 2.862122 3.687670 6.218064 5.556395 43 H 4.951022 5.372740 7.157028 5.829331 3.499601 44 H 6.424754 4.448950 4.787368 7.193498 6.992403 45 H 6.336842 6.874843 8.571521 6.876234 4.847052 46 H 4.550892 5.119998 6.104339 4.639735 3.711497 47 H 8.284912 8.719085 10.375379 8.627822 6.867816 48 H 7.031336 7.435927 8.469958 6.990213 6.137637 16 17 18 19 20 16 C 0.000000 17 C 2.374470 0.000000 18 C 6.622156 6.750939 0.000000 19 C 1.385623 2.786351 7.984732 0.000000 20 C 2.761716 1.391712 8.095558 2.428766 0.000000 21 C 3.376323 4.095776 6.844442 4.083812 4.706407 22 C 6.651897 7.244501 1.373071 8.012983 8.523657 23 C 2.370413 2.387963 8.614120 1.389005 1.388218 24 C 7.880606 7.709176 1.467982 9.232484 9.085223 25 C 4.552703 4.095650 7.298361 5.143867 4.732402 26 C 9.107433 9.077204 2.507582 10.473958 10.449623 27 C 8.049580 7.458612 2.479408 9.348573 8.834911 28 C 10.292304 10.058062 3.776873 11.649279 11.441049 29 C 9.364789 8.617958 3.758781 10.643950 9.980248 30 C 10.410444 9.855766 4.266378 11.729433 11.231521 31 C 11.749213 11.065103 5.694820 13.051681 12.428307 32 H 2.766607 3.845568 4.315265 3.995364 4.819054 33 H 4.112341 4.473100 3.617631 5.436917 5.720797 34 H 2.902552 4.173894 4.695545 4.186572 5.168244 35 H 4.570128 3.802308 4.076385 5.590486 4.964356 36 H 3.387226 2.965088 5.342338 4.170542 3.820356 37 H 4.572634 4.599126 4.330506 5.537574 5.556228 38 H 3.980138 2.886781 4.855410 5.030868 4.196636 39 H 3.354633 1.084298 6.521742 3.870593 2.149581 40 H 2.154420 3.870232 8.653757 1.083931 3.415088 41 H 3.846345 2.167130 8.856070 3.404639 1.084727 42 H 3.279912 4.590600 7.106182 3.912014 5.081867 43 H 7.570864 8.282088 2.218912 8.923555 9.549667 44 H 5.436029 4.622457 8.019106 5.904474 5.145161 45 H 9.248116 9.484678 2.739523 10.619044 10.832898 46 H 7.269009 6.484208 2.667085 8.522619 7.849574 47 H 11.234762 11.096057 4.654829 12.601153 12.478048 48 H 9.690594 8.687139 4.628922 10.912044 10.012846 21 22 23 24 25 21 C 0.000000 22 C 6.863100 0.000000 23 C 4.679010 8.835615 0.000000 24 C 7.864225 2.536003 9.745833 0.000000 25 C 2.091858 7.672409 5.201075 8.019197 0.000000 26 C 8.970503 3.029294 11.059831 1.403578 9.199316 27 C 7.974343 3.767510 9.669718 1.404159 7.773041 28 C 10.015522 4.410336 12.149234 2.424727 10.032627 29 C 9.130603 4.949898 10.892567 2.425842 8.737597 30 C 10.090008 5.210535 12.076180 2.798628 9.824959 31 C 11.324388 6.615027 13.335921 4.227096 10.909468 32 H 4.775498 4.233437 4.853444 5.689414 5.916234 33 H 3.251582 3.795009 6.098062 4.626673 3.888833 34 H 2.646624 4.486164 5.146439 5.960403 4.134120 35 H 6.303784 4.868915 5.727119 4.868465 6.468730 36 H 5.945731 5.802963 4.325883 6.380099 6.413562 37 H 6.861793 4.696626 5.947735 5.382828 7.501258 38 H 3.687096 5.583861 5.086130 5.528122 3.151995 39 H 4.581676 7.206626 3.375726 7.308202 4.148832 40 H 4.555775 8.532949 2.164223 9.966161 5.861414 41 H 5.530730 9.389454 2.146691 9.746444 5.225554 42 H 1.080799 6.923701 4.767456 8.244548 3.151886 43 H 7.597957 1.081302 9.809153 2.944246 8.469747 44 H 3.137227 8.505684 5.749162 8.604285 1.081262 45 H 9.157433 2.738382 11.322632 2.164401 9.610569 46 H 7.305384 4.028130 8.747946 2.148609 6.993020 47 H 10.904427 5.075917 13.149920 3.409691 10.981263 48 H 9.425251 5.891583 11.027845 3.411237 8.801259 26 27 28 29 30 26 C 0.000000 27 C 2.419061 0.000000 28 C 1.385656 2.792937 0.000000 29 C 2.793908 1.386028 2.431791 0.000000 30 C 2.411763 2.410803 1.403602 1.402549 0.000000 31 C 3.716734 3.716793 2.451305 2.451528 1.428469 32 H 6.809179 6.136547 8.075891 7.514828 8.386698 33 H 5.737575 4.886667 6.824306 6.123724 6.992237 34 H 7.009187 6.397901 8.225773 7.709858 8.536826 35 H 6.185318 4.677056 7.126585 5.858126 6.988449 36 H 7.660598 6.353491 8.717660 7.588338 8.688492 37 H 6.513509 5.600849 7.615032 6.846187 7.762514 38 H 6.872132 5.142832 7.715539 6.217422 7.433152 39 H 8.703787 6.878552 9.576003 7.944663 9.241119 40 H 11.150927 10.189068 12.375255 11.512057 12.543334 41 H 11.133743 9.365151 12.050162 10.429341 11.732282 42 H 9.285788 8.516435 10.413123 9.730940 10.617512 43 H 2.926229 4.308511 4.256786 5.308536 5.288507 44 H 9.787662 8.208028 10.513522 9.054619 10.179955 45 H 1.085303 3.407786 2.133931 3.879077 3.390617 46 H 3.397248 1.084586 3.877419 2.149071 3.398751 47 H 2.149475 3.878186 1.085282 3.413875 2.160279 48 H 3.879313 2.150519 3.414021 1.085429 2.159186 31 32 33 34 35 31 C 0.000000 32 H 9.785782 0.000000 33 H 8.304026 3.309385 0.000000 34 H 9.898407 2.569099 1.778642 0.000000 35 H 8.229458 3.061584 4.293674 4.722545 0.000000 36 H 9.965025 2.503080 4.746387 4.517765 1.775665 37 H 9.070725 2.483163 4.914978 4.846832 1.774394 38 H 8.596610 4.034895 2.553331 3.476040 3.494232 39 H 10.381838 4.293312 4.516818 4.636561 3.468975 40 H 13.892244 4.533392 6.112342 4.654779 6.476609 41 H 12.863913 5.793910 6.575565 6.175116 5.515390 42 H 11.900054 4.695669 3.647966 2.545273 6.701245 43 H 6.621848 5.172561 4.613248 5.254477 5.930865 44 H 11.170498 6.852130 4.777676 5.185748 7.069771 45 H 4.583017 6.839388 5.961477 7.038885 6.637643 46 H 4.597483 5.566404 4.376039 5.880363 3.844402 47 H 2.673135 8.956251 7.725144 9.075417 8.139316 48 H 2.673546 8.045101 6.601203 8.232204 6.090280 36 37 38 39 40 36 H 0.000000 37 H 1.774232 0.000000 38 H 3.987100 4.827335 0.000000 39 H 3.094824 4.640877 2.426233 0.000000 40 H 4.992284 6.206599 6.004169 4.954442 0.000000 41 H 4.478677 6.249043 4.754798 2.502301 4.303273 42 H 6.171150 6.990260 4.509075 5.242859 4.143611 43 H 6.848633 5.672319 6.562344 8.263695 9.377648 44 H 7.093385 8.252197 3.671586 4.510357 6.652088 45 H 7.963202 6.704364 7.412670 9.222418 11.208813 46 H 5.533336 5.011419 4.212405 5.849108 9.413954 47 H 9.699847 8.518895 8.754419 10.639233 13.290783 48 H 7.841424 7.273841 6.295771 7.908867 11.836509 41 42 43 44 45 41 H 0.000000 42 H 5.994499 0.000000 43 H 10.434058 7.593341 0.000000 44 H 5.434249 4.169140 9.305567 0.000000 45 H 11.588531 9.351990 2.282463 10.280919 0.000000 46 H 8.335564 7.911243 4.774656 7.398990 4.299311 47 H 13.107549 11.257361 4.714482 11.471634 2.460333 48 H 10.356342 10.115753 6.328129 8.997468 4.964453 46 47 48 46 H 0.000000 47 H 4.962687 0.000000 48 H 2.485072 4.308372 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2877905 0.0627893 0.0601633 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0431450343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9887372441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.003331 0.007638 0.004091 Rot= 1.000000 -0.000210 -0.000090 0.000510 Ang= -0.06 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1299 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2816 2470. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25851311 A.U. after 10 cycles NFock= 10 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 -0.000259103 -0.000010388 0.000056907 2 9 -0.000278103 -0.000509747 0.000186181 3 9 0.000053136 -0.000045041 0.000044157 4 8 -0.000135874 0.000121425 0.000022247 5 7 0.000522092 0.000900709 -0.000586524 6 7 0.000281421 0.000202399 0.000140546 7 7 0.000919120 -0.001024287 -0.000431262 8 7 -0.000708498 0.000240042 0.000430784 9 7 -0.000308938 -0.000085542 0.000129288 10 6 -0.000145992 -0.000113816 0.000299678 11 6 -0.000023171 0.000457088 -0.000552566 12 6 0.000374035 0.000254922 0.000040475 13 6 0.000035787 0.000164319 -0.000564950 14 6 0.000088933 0.000202597 0.000089995 15 6 0.000410981 0.000052592 0.000059557 16 6 -0.000020075 -0.000104008 -0.000311681 17 6 0.000332063 -0.000302392 0.000426993 18 6 -0.000235354 -0.000045691 -0.000523912 19 6 -0.000118981 -0.000005252 -0.000186685 20 6 -0.000169049 -0.000096892 0.000190901 21 6 -0.000006951 0.001109234 -0.001052244 22 6 -0.000104029 -0.000034889 0.000100873 23 6 0.000029539 0.000113526 -0.000019827 24 6 -0.000038074 0.000099312 -0.000293408 25 6 -0.000159060 -0.001249822 0.001688460 26 6 -0.000242862 0.000139485 -0.000375467 27 6 -0.000234667 -0.000317586 0.000699675 28 6 -0.000230215 0.000136042 -0.000442760 29 6 0.000315500 -0.000092106 0.000453242 30 6 0.000000362 -0.000033104 0.000141846 31 6 0.000675747 0.000166240 -0.000269010 32 1 -0.000452110 -0.000061581 0.000271715 33 1 0.000110022 -0.000068997 -0.000083477 34 1 0.000258988 0.000137907 -0.000100271 35 1 0.000047280 0.000106712 0.000053455 36 1 -0.000072891 0.000025006 0.000010311 37 1 0.000088027 -0.000047702 -0.000019259 38 1 -0.000385903 -0.000421034 0.000217620 39 1 0.000196045 0.000083073 0.000049329 40 1 0.000024934 0.000034786 -0.000078806 41 1 0.000002528 0.000002007 0.000117138 42 1 -0.000165371 0.000054350 -0.000138539 43 1 -0.000133968 0.000044180 -0.000070228 44 1 -0.000040302 -0.000062739 0.000162815 45 1 -0.000026775 -0.000067705 0.000046646 46 1 -0.000247991 -0.000084917 0.000046977 47 1 0.000062400 0.000059141 -0.000158672 48 1 0.000115363 -0.000021853 0.000081736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688460 RMS 0.000347784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434403 RMS 0.000340119 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= -5.71D-05 DEPred=-1.45D-04 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.50D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00246 0.00267 0.00374 0.00668 0.00741 Eigenvalues --- 0.01106 0.01191 0.01260 0.01434 0.01687 Eigenvalues --- 0.01694 0.01695 0.01734 0.01782 0.01797 Eigenvalues --- 0.01983 0.02052 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02173 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02297 0.02361 0.02429 Eigenvalues --- 0.02498 0.02556 0.02565 0.03920 0.04681 Eigenvalues --- 0.04800 0.05412 0.05448 0.05647 0.05684 Eigenvalues --- 0.05857 0.06355 0.07035 0.09064 0.12512 Eigenvalues --- 0.13704 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16177 0.16774 Eigenvalues --- 0.16847 0.18106 0.19987 0.21516 0.21999 Eigenvalues --- 0.22269 0.22546 0.23328 0.23627 0.23854 Eigenvalues --- 0.23920 0.24463 0.24635 0.24692 0.24809 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26518 0.27011 0.28159 0.29234 0.29376 Eigenvalues --- 0.29483 0.31222 0.32371 0.32917 0.34355 Eigenvalues --- 0.34436 0.34456 0.34493 0.34722 0.35146 Eigenvalues --- 0.35260 0.35336 0.35346 0.35398 0.35457 Eigenvalues --- 0.35504 0.35563 0.35878 0.35882 0.35929 Eigenvalues --- 0.36115 0.39098 0.40996 0.41516 0.42203 Eigenvalues --- 0.42522 0.42935 0.43942 0.45244 0.45612 Eigenvalues --- 0.46548 0.46887 0.47237 0.47334 0.47433 Eigenvalues --- 0.47645 0.47870 0.48179 0.49597 0.51847 Eigenvalues --- 0.52253 0.52784 0.55417 0.55962 0.59571 Eigenvalues --- 0.61259 0.65002 1.25755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.22620329D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28970 0.34069 0.36961 Iteration 1 RMS(Cart)= 0.02497445 RMS(Int)= 0.00009311 Iteration 2 RMS(Cart)= 0.00021124 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30765 -0.00013 0.00181 -0.00230 -0.00049 3.30716 R2 3.23716 0.00003 0.00191 -0.00212 -0.00021 3.23695 R3 2.55931 0.00017 0.00198 -0.00213 -0.00015 2.55916 R4 2.53601 -0.00006 -0.00255 0.00288 0.00033 2.53634 R5 2.66188 -0.00056 -0.00289 0.00265 -0.00024 2.66164 R6 1.84539 -0.00035 -0.00025 0.00007 -0.00018 1.84522 R7 2.55354 -0.00118 -0.00094 -0.00009 -0.00104 2.55250 R8 2.72911 -0.00023 -0.00133 0.00146 0.00014 2.72925 R9 2.53430 0.00048 0.00193 -0.00164 0.00028 2.53458 R10 2.45102 -0.00023 -0.00210 0.00221 0.00011 2.45113 R11 2.60058 -0.00068 -0.00143 0.00083 -0.00059 2.59999 R12 2.50096 0.00028 0.00053 -0.00029 0.00024 2.50120 R13 2.50183 -0.00114 -0.00299 0.00235 -0.00064 2.50119 R14 2.55849 -0.00035 -0.00129 0.00096 -0.00033 2.55816 R15 2.19865 -0.00035 -0.00060 0.00054 -0.00006 2.19859 R16 2.94424 -0.00098 -0.00059 -0.00119 -0.00178 2.94246 R17 2.92862 0.00021 -0.00015 0.00025 0.00010 2.92873 R18 2.89524 0.00004 -0.00046 0.00065 0.00019 2.89543 R19 2.89137 -0.00028 -0.00043 0.00001 -0.00042 2.89095 R20 2.83966 -0.00023 -0.00074 0.00036 -0.00039 2.83927 R21 2.06838 0.00049 0.00135 -0.00100 0.00035 2.06873 R22 2.06447 0.00008 0.00031 -0.00022 0.00009 2.06456 R23 2.05758 -0.00023 0.00013 -0.00027 -0.00013 2.05744 R24 2.63610 0.00040 -0.00064 0.00118 0.00054 2.63664 R25 2.63893 -0.00062 -0.00075 0.00021 -0.00055 2.63838 R26 2.06164 0.00003 -0.00021 0.00035 0.00013 2.06178 R27 2.06567 0.00006 0.00021 -0.00018 0.00003 2.06570 R28 2.06553 0.00007 0.00014 -0.00005 0.00009 2.06561 R29 2.61845 0.00010 -0.00028 0.00047 0.00019 2.61864 R30 2.62996 0.00006 -0.00042 0.00053 0.00012 2.63007 R31 2.04903 0.00012 0.00029 -0.00022 0.00007 2.04910 R32 2.59473 0.00023 -0.00004 0.00032 0.00028 2.59500 R33 2.77408 -0.00020 -0.00023 -0.00007 -0.00030 2.77378 R34 2.62484 -0.00031 0.00015 -0.00054 -0.00039 2.62445 R35 2.04833 -0.00008 -0.00017 0.00007 -0.00010 2.04823 R36 2.62335 -0.00032 -0.00002 -0.00037 -0.00038 2.62297 R37 2.04984 -0.00011 -0.00013 -0.00003 -0.00016 2.04968 R38 2.04241 -0.00007 0.00013 -0.00028 -0.00015 2.04227 R39 2.04337 -0.00014 -0.00028 0.00011 -0.00018 2.04319 R40 2.65238 -0.00027 -0.00131 0.00118 -0.00014 2.65224 R41 2.65348 -0.00084 -0.00121 0.00031 -0.00090 2.65258 R42 2.04329 -0.00016 -0.00022 -0.00002 -0.00024 2.04305 R43 2.61851 0.00022 0.00008 0.00019 0.00026 2.61877 R44 2.05092 0.00007 0.00061 -0.00059 0.00001 2.05094 R45 2.61921 0.00038 0.00026 0.00015 0.00041 2.61962 R46 2.04957 0.00018 0.00053 -0.00031 0.00022 2.04979 R47 2.65242 -0.00053 -0.00105 0.00054 -0.00051 2.65192 R48 2.05089 -0.00003 0.00014 -0.00021 -0.00007 2.05081 R49 2.65043 -0.00029 -0.00076 0.00053 -0.00024 2.65020 R50 2.05116 -0.00008 0.00011 -0.00026 -0.00015 2.05101 R51 2.69942 0.00040 0.00118 -0.00081 0.00037 2.69978 A1 1.56198 -0.00034 -0.00157 0.00116 -0.00041 1.56157 A2 1.86294 -0.00080 -0.00003 -0.00225 -0.00229 1.86065 A3 2.09142 -0.00070 -0.00125 0.00027 -0.00098 2.09044 A4 1.91225 0.00032 -0.00067 0.00109 0.00041 1.91267 A5 2.26719 0.00037 0.00170 -0.00150 0.00021 2.26740 A6 1.95629 -0.00008 0.00118 -0.00171 -0.00053 1.95576 A7 1.79269 -0.00115 -0.00169 -0.00063 -0.00232 1.79037 A8 1.79302 -0.00117 -0.00163 -0.00136 -0.00299 1.79003 A9 1.88118 0.00053 -0.00042 -0.00080 -0.00122 1.87996 A10 1.90237 -0.00059 -0.00147 -0.00068 -0.00214 1.90023 A11 1.93727 -0.00053 -0.00087 -0.00055 -0.00141 1.93586 A12 1.92134 -0.00032 0.00080 -0.00075 0.00004 1.92138 A13 1.90822 -0.00047 -0.00244 0.00354 0.00111 1.90933 A14 1.91327 0.00137 0.00431 -0.00078 0.00353 1.91679 A15 1.94168 0.00005 -0.00206 0.00190 -0.00016 1.94152 A16 1.94650 -0.00021 -0.00152 0.00008 -0.00142 1.94507 A17 1.85674 -0.00004 -0.00004 0.00042 0.00037 1.85711 A18 1.92613 0.00001 -0.00069 0.00013 -0.00055 1.92558 A19 1.90722 0.00008 0.00301 -0.00179 0.00122 1.90844 A20 1.88303 0.00011 0.00155 -0.00088 0.00067 1.88370 A21 1.91739 -0.00012 0.00102 -0.00136 -0.00035 1.91705 A22 1.90229 -0.00008 -0.00003 -0.00079 -0.00083 1.90147 A23 1.88240 0.00022 0.00180 -0.00057 0.00124 1.88363 A24 1.89951 -0.00020 -0.00358 0.00244 -0.00114 1.89837 A25 1.95477 0.00024 0.00047 0.00077 0.00124 1.95601 A26 1.90686 -0.00005 0.00036 -0.00057 -0.00020 1.90666 A27 2.14197 0.00143 0.00259 -0.00074 0.00186 2.14383 A28 2.10677 -0.00128 -0.00245 0.00088 -0.00156 2.10521 A29 2.03437 -0.00015 -0.00009 -0.00018 -0.00027 2.03410 A30 1.92278 -0.00019 -0.00385 0.00366 -0.00019 1.92259 A31 1.92880 -0.00004 0.00010 -0.00013 -0.00003 1.92877 A32 1.92261 0.00008 0.00097 -0.00076 0.00021 1.92282 A33 1.89858 0.00010 0.00115 -0.00115 0.00000 1.89859 A34 1.89668 0.00003 0.00066 -0.00084 -0.00018 1.89650 A35 1.89371 0.00003 0.00105 -0.00086 0.00018 1.89390 A36 1.98289 0.00035 0.00042 0.00026 0.00069 1.98358 A37 2.12101 -0.00007 0.00097 -0.00137 -0.00038 2.12063 A38 2.17925 -0.00028 -0.00148 0.00115 -0.00031 2.17893 A39 2.08123 0.00059 0.00043 0.00053 0.00097 2.08220 A40 2.04590 -0.00047 -0.00035 -0.00046 -0.00081 2.04508 A41 2.15600 -0.00012 -0.00006 -0.00008 -0.00014 2.15586 A42 2.13196 0.00017 -0.00009 0.00037 0.00028 2.13224 A43 2.05715 -0.00026 -0.00329 0.00330 0.00001 2.05716 A44 2.09405 0.00009 0.00339 -0.00368 -0.00029 2.09376 A45 2.00208 -0.00001 -0.00067 0.00075 0.00008 2.00217 A46 2.07529 -0.00045 -0.00214 0.00138 -0.00076 2.07454 A47 2.20572 0.00046 0.00278 -0.00213 0.00065 2.20637 A48 2.04847 0.00011 0.00084 -0.00070 0.00014 2.04861 A49 2.11168 -0.00002 0.00044 -0.00051 -0.00007 2.11162 A50 2.12303 -0.00009 -0.00128 0.00122 -0.00007 2.12296 A51 2.06663 0.00008 0.00099 -0.00099 0.00000 2.06663 A52 2.12267 -0.00001 0.00091 -0.00102 -0.00011 2.12257 A53 2.09388 -0.00007 -0.00191 0.00201 0.00011 2.09399 A54 1.92550 0.00059 0.00155 -0.00001 0.00154 1.92704 A55 2.14084 -0.00013 -0.00045 0.00033 -0.00011 2.14073 A56 2.21681 -0.00047 -0.00108 -0.00036 -0.00144 2.21537 A57 1.92151 0.00007 0.00064 -0.00047 0.00017 1.92168 A58 2.10999 -0.00008 0.00081 -0.00124 -0.00043 2.10956 A59 2.25161 0.00001 -0.00146 0.00173 0.00027 2.25188 A60 2.06905 -0.00000 0.00056 -0.00063 -0.00006 2.06898 A61 2.08520 0.00010 0.00104 -0.00096 0.00008 2.08528 A62 2.12893 -0.00009 -0.00160 0.00159 -0.00001 2.12892 A63 2.12337 0.00054 0.00212 -0.00114 0.00098 2.12435 A64 2.08310 -0.00041 -0.00211 0.00147 -0.00064 2.08246 A65 2.07671 -0.00014 -0.00002 -0.00032 -0.00034 2.07637 A66 2.00110 0.00141 0.00243 0.00086 0.00329 2.00439 A67 2.12358 -0.00062 -0.00073 -0.00070 -0.00143 2.12215 A68 2.15848 -0.00078 -0.00171 -0.00015 -0.00186 2.15662 A69 2.10761 0.00011 0.00014 0.00007 0.00021 2.10782 A70 2.09949 -0.00009 -0.00106 0.00099 -0.00007 2.09941 A71 2.07602 -0.00002 0.00090 -0.00105 -0.00014 2.07588 A72 2.10803 -0.00002 -0.00111 0.00119 0.00009 2.10811 A73 2.07389 -0.00019 -0.00247 0.00217 -0.00030 2.07359 A74 2.10126 0.00021 0.00357 -0.00336 0.00021 2.10147 A75 2.08893 0.00017 0.00114 -0.00091 0.00023 2.08916 A76 2.10152 0.00010 0.00156 -0.00136 0.00020 2.10172 A77 2.09272 -0.00026 -0.00270 0.00227 -0.00044 2.09228 A78 2.08840 0.00030 0.00222 -0.00182 0.00041 2.08881 A79 2.10250 -0.00003 0.00045 -0.00047 -0.00001 2.10249 A80 2.09228 -0.00027 -0.00268 0.00229 -0.00039 2.09189 A81 2.09667 -0.00042 -0.00239 0.00179 -0.00060 2.09607 A82 2.09246 0.00017 0.00065 -0.00035 0.00030 2.09276 A83 2.09406 0.00025 0.00174 -0.00144 0.00030 2.09436 A84 3.14079 0.00004 0.00005 0.00064 0.00069 3.14148 A85 3.14119 -0.00001 -0.00032 0.00013 -0.00019 3.14100 D1 0.00545 -0.00001 -0.00063 0.00099 0.00036 0.00581 D2 -3.12772 0.00006 0.00610 -0.00458 0.00150 -3.12621 D3 -0.00413 -0.00002 0.00030 -0.00170 -0.00140 -0.00553 D4 3.12601 -0.00003 -0.00067 -0.00027 -0.00093 3.12508 D5 -2.84476 -0.00020 0.00357 -0.00429 -0.00072 -2.84548 D6 -0.75975 -0.00062 0.00347 -0.00604 -0.00257 -0.76232 D7 1.34921 0.00036 0.00732 -0.00780 -0.00048 1.34873 D8 3.00283 0.00007 -0.00038 0.00108 0.00069 3.00352 D9 0.01306 0.00009 0.00078 0.00206 0.00284 0.01590 D10 -1.02361 0.00032 0.00062 0.00568 0.00631 -1.01731 D11 1.05619 -0.00004 -0.00315 0.00737 0.00422 1.06041 D12 3.12454 -0.00003 -0.00171 0.00593 0.00421 3.12875 D13 1.93114 0.00026 -0.00113 0.00478 0.00365 1.93478 D14 -2.27224 -0.00011 -0.00491 0.00646 0.00156 -2.27069 D15 -0.20390 -0.00010 -0.00347 0.00502 0.00155 -0.20234 D16 -0.02058 -0.00010 -0.00063 -0.00222 -0.00285 -0.02343 D17 3.12971 -0.00015 -0.00410 0.00212 -0.00198 3.12773 D18 -2.99031 0.00005 0.00106 -0.00134 -0.00028 -2.99060 D19 0.15998 0.00000 -0.00240 0.00299 0.00059 0.16057 D20 -0.00512 0.00004 0.00078 0.00003 0.00081 -0.00431 D21 3.12772 -0.00003 -0.00618 0.00581 -0.00038 3.12734 D22 0.00185 -0.00006 -0.00055 -0.00142 -0.00197 -0.00012 D23 -3.12608 -0.00003 0.00057 -0.00108 -0.00050 -3.12659 D24 -0.00165 -0.00007 -0.00076 -0.00129 -0.00205 -0.00370 D25 3.13241 -0.00005 -0.00119 0.00016 -0.00103 3.13138 D26 0.01810 0.00003 0.00014 0.00129 0.00142 0.01953 D27 -3.13266 0.00008 0.00379 -0.00327 0.00052 -3.13215 D28 -0.01018 0.00002 0.00041 0.00005 0.00045 -0.00972 D29 3.13912 -0.00000 0.00084 -0.00144 -0.00059 3.13852 D30 -0.93605 0.00014 0.01065 0.00759 0.01824 -0.91781 D31 1.22270 0.00003 0.00717 0.00921 0.01637 1.23907 D32 -3.01152 0.00003 0.00819 0.00845 0.01664 -2.99488 D33 -3.00897 0.00072 0.01222 0.00930 0.02152 -2.98744 D34 -0.85022 0.00062 0.00873 0.01092 0.01965 -0.83056 D35 1.19875 0.00062 0.00975 0.01016 0.01992 1.21867 D36 1.17148 -0.00047 0.00794 0.00851 0.01645 1.18792 D37 -2.95296 -0.00057 0.00445 0.01012 0.01458 -2.93838 D38 -0.90399 -0.00057 0.00548 0.00936 0.01484 -0.88915 D39 1.25092 -0.00043 -0.01146 -0.00265 -0.01411 1.23681 D40 -0.83059 -0.00013 -0.00985 -0.00235 -0.01221 -0.84280 D41 -2.94077 -0.00008 -0.00820 -0.00378 -0.01198 -2.95275 D42 -2.97238 -0.00033 -0.01238 -0.00447 -0.01684 -2.98922 D43 1.22929 -0.00004 -0.01078 -0.00417 -0.01495 1.21435 D44 -0.88088 0.00002 -0.00912 -0.00560 -0.01471 -0.89560 D45 -0.87268 -0.00025 -0.01215 -0.00106 -0.01321 -0.88589 D46 -2.95419 0.00005 -0.01055 -0.00076 -0.01132 -2.96551 D47 1.21882 0.00010 -0.00890 -0.00219 -0.01109 1.20773 D48 -3.03109 -0.00033 -0.01961 -0.00131 -0.02093 -3.05202 D49 0.09611 -0.00012 -0.01249 -0.00500 -0.01748 0.07863 D50 1.17910 -0.00036 -0.01704 -0.00222 -0.01926 1.15984 D51 -1.97689 -0.00015 -0.00991 -0.00591 -0.01581 -1.99270 D52 -0.92857 -0.00051 -0.01917 -0.00302 -0.02220 -0.95077 D53 2.19863 -0.00031 -0.01205 -0.00670 -0.01875 2.17988 D54 1.11960 -0.00010 -0.00018 -0.00370 -0.00388 1.11571 D55 -0.97896 -0.00007 0.00080 -0.00455 -0.00375 -0.98271 D56 -3.07134 -0.00013 -0.00119 -0.00290 -0.00409 -3.07544 D57 -1.05070 0.00013 0.00372 -0.00526 -0.00154 -1.05224 D58 3.13393 0.00016 0.00470 -0.00611 -0.00140 3.13253 D59 1.04154 0.00009 0.00271 -0.00446 -0.00175 1.03979 D60 -3.11861 -0.00006 0.00039 -0.00316 -0.00277 -3.12138 D61 1.06602 -0.00003 0.00138 -0.00401 -0.00264 1.06339 D62 -1.02636 -0.00010 -0.00062 -0.00237 -0.00298 -1.02934 D63 1.89076 -0.00008 -0.00002 -0.00341 -0.00344 1.88732 D64 -1.24143 -0.00001 0.00746 -0.00963 -0.00217 -1.24360 D65 -2.22490 -0.00015 -0.00425 -0.00081 -0.00506 -2.22996 D66 0.92611 -0.00008 0.00324 -0.00703 -0.00379 0.92231 D67 -0.14226 0.00002 -0.00006 -0.00344 -0.00350 -0.14576 D68 3.00874 0.00009 0.00743 -0.00966 -0.00223 3.00651 D69 -0.00417 -0.00016 0.00074 -0.00173 -0.00099 -0.00516 D70 3.12630 0.00005 0.00391 -0.00289 0.00101 3.12731 D71 -3.13192 -0.00034 -0.00610 0.00180 -0.00430 -3.13622 D72 -0.00146 -0.00013 -0.00294 0.00064 -0.00230 -0.00376 D73 -3.12899 -0.00005 -0.00383 0.00332 -0.00052 -3.12951 D74 0.01986 -0.00014 -0.00487 0.00374 -0.00114 0.01872 D75 -0.00094 0.00016 0.00288 -0.00015 0.00274 0.00180 D76 -3.13527 0.00007 0.00185 0.00027 0.00212 -3.13315 D77 3.13299 0.00024 0.00405 -0.00167 0.00238 3.13537 D78 -0.00523 0.00019 0.00330 -0.00148 0.00182 -0.00341 D79 0.00232 0.00002 0.00094 -0.00054 0.00041 0.00272 D80 -3.13590 -0.00002 0.00019 -0.00034 -0.00015 -3.13605 D81 0.00232 -0.00007 -0.00088 -0.00042 -0.00131 0.00102 D82 -3.13980 -0.00007 -0.00149 0.00064 -0.00085 -3.14065 D83 3.13651 0.00002 0.00015 -0.00082 -0.00068 3.13583 D84 -0.00562 0.00002 -0.00046 0.00024 -0.00022 -0.00584 D85 0.00227 0.00005 0.00007 0.00213 0.00220 0.00447 D86 -3.12667 0.00006 0.00111 0.00057 0.00169 -3.12498 D87 3.12902 0.00001 -0.00121 0.00180 0.00059 3.12961 D88 0.00008 0.00001 -0.00017 0.00024 0.00008 0.00015 D89 -2.95483 -0.00002 0.00049 -0.00182 -0.00133 -2.95617 D90 0.18975 -0.00005 0.00093 -0.00305 -0.00212 0.18763 D91 0.20217 0.00002 0.00180 -0.00148 0.00033 0.20249 D92 -2.93644 -0.00000 0.00225 -0.00270 -0.00046 -2.93689 D93 -3.14061 -0.00003 -0.00051 -0.00005 -0.00056 -3.14118 D94 -0.00082 0.00007 0.00126 -0.00008 0.00118 0.00036 D95 -0.00242 0.00002 0.00025 -0.00025 -0.00000 -0.00242 D96 3.13738 0.00012 0.00202 -0.00028 0.00174 3.13912 D97 3.13837 0.00005 0.00050 0.00051 0.00101 3.13938 D98 -0.00141 -0.00005 -0.00129 0.00054 -0.00075 -0.00216 D99 -0.00270 0.00004 0.00110 -0.00053 0.00057 -0.00213 D100 3.14071 -0.00005 -0.00069 -0.00050 -0.00119 3.13952 D101 -3.13002 -0.00001 0.00100 -0.00163 -0.00063 -3.13065 D102 0.02452 0.00001 0.00230 -0.00253 -0.00023 0.02429 D103 0.00859 0.00001 0.00056 -0.00040 0.00015 0.00874 D104 -3.12005 0.00003 0.00186 -0.00130 0.00055 -3.11950 D105 3.13192 0.00001 -0.00125 0.00179 0.00055 3.13247 D106 -0.00576 -0.00000 -0.00183 0.00214 0.00031 -0.00545 D107 -0.00676 -0.00001 -0.00082 0.00060 -0.00022 -0.00698 D108 3.13874 -0.00002 -0.00141 0.00095 -0.00046 3.13828 D109 -0.00455 -0.00000 0.00015 -0.00019 -0.00005 -0.00460 D110 -3.13977 0.00001 0.00042 -0.00015 0.00027 -3.13950 D111 3.12426 -0.00002 -0.00115 0.00071 -0.00044 3.12382 D112 -0.01096 -0.00001 -0.00088 0.00075 -0.00013 -0.01108 D113 0.00093 0.00001 0.00038 -0.00020 0.00018 0.00111 D114 -3.13794 -0.00001 -0.00003 -0.00020 -0.00023 -3.13817 D115 3.13855 0.00002 0.00097 -0.00054 0.00043 3.13897 D116 -0.00032 0.00000 0.00055 -0.00054 0.00001 -0.00031 D117 -0.00142 -0.00000 -0.00059 0.00060 0.00001 -0.00141 D118 -3.14072 0.00002 -0.00018 0.00068 0.00050 -3.14022 D119 3.13383 -0.00001 -0.00085 0.00054 -0.00030 3.13352 D120 -0.00548 0.00000 -0.00044 0.00063 0.00019 -0.00529 D121 0.00322 -0.00000 0.00033 -0.00040 -0.00007 0.00315 D122 -3.14066 -0.00002 -0.00008 -0.00049 -0.00057 -3.14123 D123 -3.14108 0.00002 0.00074 -0.00040 0.00034 -3.14075 D124 -0.00178 -0.00000 0.00033 -0.00049 -0.00016 -0.00194 Item Value Threshold Converged? Maximum Force 0.001434 0.000002 NO RMS Force 0.000340 0.000001 NO Maximum Displacement 0.101287 0.000006 NO RMS Displacement 0.024979 0.000004 NO Predicted change in Energy=-6.104828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751814 -1.657880 2.616486 2 9 0 -3.550302 -0.992056 1.767029 3 9 0 -6.972449 -0.895023 -1.432271 4 8 0 -0.780942 0.255430 -1.231491 5 7 0 -2.112381 1.984786 0.743206 6 7 0 1.551691 -1.073003 0.253324 7 7 0 -1.833707 2.689516 -0.374895 8 7 0 -3.697199 3.488398 0.614637 9 7 0 8.606327 0.968970 -1.712061 10 6 0 -1.497544 -0.225755 -0.118499 11 6 0 -0.876093 -1.593853 0.289683 12 6 0 -1.359239 0.789740 1.044069 13 6 0 -2.977372 -0.421864 -0.463849 14 6 0 -0.800734 -2.546789 -0.904719 15 6 0 0.483853 -1.418076 0.903756 16 6 0 -3.932969 -0.790070 0.483769 17 6 0 -3.435935 -0.222093 -1.767346 18 6 0 2.648787 -0.972437 1.077486 19 6 0 -5.277227 -0.955368 0.190733 20 6 0 -4.774935 -0.377353 -2.113768 21 6 0 -3.231360 2.461851 1.308206 22 6 0 2.401563 -1.251454 2.399135 23 6 0 -5.675532 -0.741850 -1.122478 24 6 0 3.936141 -0.571178 0.497649 25 6 0 -2.811979 3.580535 -0.405391 26 6 0 5.132845 -0.659554 1.225602 27 6 0 3.975163 -0.083410 -0.817985 28 6 0 6.335722 -0.263107 0.663154 29 6 0 5.172662 0.314236 -1.392051 30 6 0 6.360379 0.227565 -0.651371 31 6 0 7.598262 0.635930 -1.236149 32 1 0 -1.537458 -2.018855 1.051515 33 1 0 -0.305096 1.053743 1.156661 34 1 0 -1.730894 0.387466 1.985042 35 1 0 -0.128094 -2.145287 -1.664149 36 1 0 -1.790375 -2.684041 -1.348216 37 1 0 -0.425181 -3.522393 -0.585388 38 1 0 -0.986030 1.207244 -1.305211 39 1 0 -2.709894 0.056880 -2.522876 40 1 0 -5.985648 -1.237676 0.960948 41 1 0 -5.121257 -0.220672 -3.129625 42 1 0 -3.653878 2.042180 2.210044 43 1 0 3.082885 -1.230208 3.238396 44 1 0 -2.878755 4.321662 -1.189688 45 1 0 5.130419 -1.052752 2.237179 46 1 0 3.049217 -0.019124 -1.379293 47 1 0 7.257994 -0.335710 1.230511 48 1 0 5.196333 0.693578 -2.408671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435438 0.000000 3 F 8.754349 4.685725 0.000000 4 O 4.562568 4.268103 6.300683 0.000000 5 N 4.998181 3.460841 6.053616 2.943269 0.000000 6 N 2.562503 5.322423 8.691022 3.067668 4.797445 7 N 5.876490 4.592223 6.354025 2.786907 1.350724 8 N 7.091213 4.628613 5.842215 4.729147 2.188385 9 N 9.345054 12.795832 15.692386 9.426606 11.043139 10 C 3.819783 2.890718 5.669964 1.408477 2.450929 11 C 2.840457 3.113857 6.373307 2.396428 3.813233 12 C 3.594424 2.915172 6.362296 2.407922 1.444257 13 C 4.992297 2.372800 4.137917 2.423285 2.827925 14 C 3.949614 4.137095 6.410671 2.821276 4.997124 15 C 1.750073 4.147426 7.831158 2.993260 4.283185 16 C 5.220035 1.354248 3.594533 3.737708 3.328914 17 C 6.230306 3.619078 3.615527 2.750302 3.595134 18 C 2.537097 6.237352 9.943493 4.313012 5.614769 19 C 6.536600 2.338445 2.347671 4.868812 4.354996 20 C 7.386475 4.115601 2.358280 4.138938 4.564121 21 C 5.877879 3.498816 5.724907 4.162080 1.341242 22 C 1.712920 5.990956 10.133055 5.057715 5.795778 23 C 7.491979 3.595616 1.342172 4.996345 4.859153 24 C 3.976221 7.604952 11.082724 5.091569 6.570986 25 C 7.019498 5.115966 6.196338 3.982948 2.086894 26 C 4.703684 8.706363 12.395881 6.468955 7.727777 27 C 4.966340 8.008781 10.994829 4.786057 6.616113 28 C 6.077904 9.974135 13.486939 7.382781 8.742418 29 C 6.285022 9.368900 12.205229 5.956058 7.773153 30 C 6.759423 10.274130 13.402772 7.164899 8.764721 31 C 8.184022 11.660185 14.652232 8.387840 10.001692 32 H 2.796463 2.370194 6.080404 3.310106 4.056443 33 H 3.255926 3.884483 7.413087 2.562617 2.074624 34 H 3.278110 2.293656 6.387229 3.356476 2.058912 35 H 4.397231 4.981409 6.961474 2.525241 5.175931 36 H 4.820228 3.957892 5.482840 3.110156 5.125981 37 H 3.887637 4.658632 7.105420 3.849150 5.911077 38 H 5.158367 4.566297 6.346091 0.976446 2.463585 39 H 6.429376 4.495535 4.501656 2.329798 3.839420 40 H 6.950595 2.577014 2.611261 5.841670 5.043200 41 H 8.341242 5.200014 2.600513 4.761084 5.377379 42 H 5.767648 3.068156 5.736422 4.826013 2.128643 43 H 2.450218 6.798589 11.092214 6.092304 6.599466 44 H 7.963852 6.117904 6.635584 4.575677 3.128003 45 H 4.436466 8.693655 12.647890 6.977621 7.994794 46 H 4.891813 7.375608 10.060009 3.842829 5.929818 47 H 6.782288 10.841490 14.488227 8.428249 9.665717 48 H 7.108819 9.837757 12.310819 6.107826 8.063427 6 7 8 9 10 6 N 0.000000 7 N 5.100209 0.000000 8 N 6.963316 2.256100 0.000000 9 N 7.602649 10.665017 12.772540 0.000000 10 C 3.186521 2.945768 4.378459 10.298302 0.000000 11 C 2.483293 4.439137 5.821813 10.024536 1.557082 12 C 3.545222 2.418208 3.596280 10.341222 1.549815 13 C 4.631494 3.316108 4.119640 11.733479 1.532193 14 C 3.007825 5.363454 6.864505 10.074976 2.547721 15 C 1.297080 4.886547 6.452772 8.860873 2.528353 16 C 5.496785 4.153519 4.286957 12.851063 2.571472 17 C 5.448263 3.603266 4.416995 12.101147 2.544812 18 C 1.375855 5.967585 7.770767 6.858783 4.379496 19 C 6.830218 5.046083 4.735319 14.144850 3.861860 20 C 6.790674 4.591317 4.852808 13.454818 3.839970 21 C 6.040327 2.199567 1.323572 12.307784 3.502118 22 C 2.314872 6.415918 7.927518 7.767323 4.753271 23 C 7.364459 5.205072 4.982607 14.396041 4.327806 24 C 2.448902 6.684654 8.646486 5.391244 5.479406 25 C 6.413340 1.323579 1.353720 11.785812 4.037064 26 C 3.733755 7.893714 9.774890 4.831877 6.779149 27 C 2.828465 6.452009 8.583436 4.832655 5.519065 28 C 4.869378 8.748434 10.711472 3.509317 7.872257 29 C 4.212258 7.467647 9.632057 3.510148 6.812134 30 C 5.062947 8.560414 10.648507 2.592108 7.889006 31 C 6.457554 9.691285 11.796162 1.163444 9.204637 32 H 3.327850 4.928607 5.931710 10.929813 2.141432 33 H 2.964241 2.712576 4.210428 9.362169 2.164505 34 H 3.988381 3.298380 3.919202 10.993855 2.203493 35 H 2.765533 5.286456 7.047680 9.273133 2.819403 36 H 4.041012 5.461167 6.751872 11.025801 2.764258 37 H 3.257449 6.373073 7.829263 10.149377 3.497966 38 H 3.750812 1.944524 4.029878 9.603937 1.929616 39 H 5.210090 3.508889 4.753323 11.381836 2.707527 40 H 7.572273 5.869065 5.262386 14.997999 4.725702 41 H 7.529877 5.183215 5.459362 13.851761 4.711496 42 H 6.374250 3.227070 2.153776 12.916939 3.900695 43 H 3.358559 7.252103 8.667116 7.736395 5.766976 44 H 7.128363 2.102359 2.149364 11.975831 4.871775 45 H 4.091867 8.326256 10.058903 5.636115 7.082587 46 H 2.453300 5.673490 7.860826 5.654073 4.722852 47 H 5.836127 9.715366 11.619783 3.489831 8.859535 48 H 4.846694 7.585610 9.800323 3.491298 7.134288 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.521258 2.521935 0.000000 14 C 1.529824 3.904117 3.073667 0.000000 15 C 1.502477 2.879431 3.852643 2.488923 0.000000 16 C 3.166737 3.071452 1.395249 3.850306 4.480970 17 C 3.558916 3.638754 1.396171 3.618373 4.891819 18 C 3.664911 4.378431 5.859395 4.278658 2.217142 19 C 4.448307 4.373125 2.449987 4.875616 5.823448 20 C 4.738926 4.795939 2.440379 4.686419 6.151699 21 C 4.799313 2.523997 3.394186 5.990948 5.387042 22 C 3.912807 4.488464 6.149621 4.779963 2.437526 23 C 5.074911 5.066566 2.795756 5.202776 6.519274 24 C 4.924095 5.494699 6.981650 5.320493 3.577772 25 C 5.568219 3.464091 4.006241 6.468271 6.128823 26 C 6.152739 6.654364 8.287724 6.580827 4.721448 27 C 5.200294 5.717122 6.969772 5.374472 4.115212 28 C 7.343067 7.775988 9.382380 7.655222 5.969607 29 C 6.561743 6.987597 8.235682 6.641115 5.500596 30 C 7.521282 7.923576 9.362186 7.683929 6.297628 31 C 8.894650 9.244451 10.656426 8.987918 7.707980 32 H 1.094723 2.814254 2.630600 2.155998 2.113875 33 H 2.843845 1.092516 3.456086 4.178370 2.606969 34 H 2.744185 1.088752 2.864575 4.222058 3.055203 35 H 2.163572 4.179061 3.539675 1.091046 2.738147 36 H 2.169594 4.239819 2.703426 1.093123 3.441825 37 H 2.165257 4.703412 4.017677 1.093076 2.733504 38 H 3.225200 2.415101 2.706904 3.779880 3.732613 39 H 3.741422 3.883872 2.130806 3.611429 4.910939 40 H 5.165753 5.051830 3.427144 5.663728 6.472268 41 H 5.621272 5.709066 3.426818 5.387759 7.008508 42 H 4.962319 2.862424 3.698496 6.237052 5.549826 43 H 4.949814 5.350488 7.147500 5.829346 3.498686 44 H 6.418139 4.446693 4.799751 7.181574 6.973825 45 H 6.337485 6.850835 8.569121 6.876208 4.847891 46 H 4.546791 5.095235 6.109011 4.629949 3.708162 47 H 8.284410 8.692416 10.375018 8.625031 6.867843 48 H 7.027647 7.409871 8.475612 6.980448 6.135041 16 17 18 19 20 16 C 0.000000 17 C 2.374270 0.000000 18 C 6.610996 6.758693 0.000000 19 C 1.385722 2.786058 7.975483 0.000000 20 C 2.761602 1.391774 8.102461 2.428399 0.000000 21 C 3.427381 4.087105 6.813494 4.136630 4.706762 22 C 6.633837 7.245380 1.373217 7.995532 8.522469 23 C 2.370418 2.387843 8.613205 1.388798 1.388016 24 C 7.872165 7.720075 1.467821 9.226481 9.096148 25 C 4.598848 4.087080 7.262812 5.196847 4.736732 26 C 9.097050 9.086975 2.508062 10.465566 10.459213 27 C 8.045650 7.472945 2.478397 9.347971 8.850406 28 C 10.283767 10.069473 3.777341 11.643152 11.452993 29 C 9.362195 8.633449 3.758202 10.645059 9.997692 30 C 10.405630 9.869923 4.266716 11.727845 11.247211 31 C 11.745675 11.080248 5.695353 13.051684 12.445600 32 H 2.751494 3.844287 4.315126 3.982188 4.816098 33 H 4.124790 4.469869 3.582890 5.449003 5.720420 34 H 2.913682 4.166431 4.674891 4.195143 5.162497 35 H 4.574630 3.827681 4.074703 5.600899 4.992082 36 H 3.396175 2.990773 5.340391 4.185070 3.848958 37 H 4.573102 4.621000 4.326280 5.543856 5.581002 38 H 3.984239 2.873780 4.862114 5.032804 4.185751 39 H 3.354572 1.084337 6.537398 3.870338 2.149493 40 H 2.154424 3.869887 8.639294 1.083877 3.414653 41 H 3.846148 2.167052 8.867836 3.404244 1.084644 42 H 3.328596 4.581928 7.077725 3.962092 5.079987 43 H 7.550092 8.280626 2.219103 8.902543 9.545594 44 H 5.481024 4.614093 7.982562 5.958631 5.150745 45 H 9.235174 9.492556 2.740407 10.607380 10.839877 46 H 7.267480 6.499921 2.665504 8.524740 7.866710 47 H 11.225048 11.106762 4.655494 12.593525 12.489088 48 H 9.690798 8.704356 4.628055 10.916565 10.032948 21 22 23 24 25 21 C 0.000000 22 C 6.834368 0.000000 23 C 4.705943 8.826150 0.000000 24 C 7.824918 2.536405 9.748753 0.000000 25 C 2.088958 7.641629 5.234230 7.974291 0.000000 26 C 8.928042 3.031076 11.060799 1.403506 9.151979 27 C 7.933034 3.767015 9.677923 1.403685 7.723991 28 C 9.968477 4.412262 12.152691 2.424931 9.979769 29 C 9.084669 4.950097 10.902811 2.425676 8.683127 30 C 10.041586 5.212035 12.084075 2.799137 9.769087 31 C 11.273351 6.616886 13.345592 4.227800 10.850529 32 H 4.797074 4.233305 4.845683 5.688833 5.924537 33 H 3.250962 3.766123 6.104115 4.589417 3.887048 34 H 2.648127 4.464834 5.147058 5.936887 4.132626 35 H 6.300070 4.869125 5.747792 4.865099 6.447693 36 H 5.967682 5.802352 4.349426 6.376863 6.416970 37 H 6.875428 4.696277 5.965406 5.376222 7.495384 38 H 3.666810 5.589559 5.081711 5.535418 3.126703 39 H 4.553351 7.215603 3.375514 7.327197 4.112215 40 H 4.625277 8.509634 2.163950 9.954936 5.929098 41 H 5.519237 9.392684 2.146505 9.763013 5.215687 42 H 1.080721 6.895807 4.789949 8.207942 3.148940 43 H 7.564829 1.081208 9.796203 2.945176 8.436223 44 H 3.134119 8.474730 5.784949 8.557441 1.081135 45 H 9.117827 2.740869 11.320447 2.164296 9.567246 46 H 7.267980 4.026737 8.758398 2.148094 6.946916 47 H 10.856285 5.078305 13.152095 3.409874 10.927831 48 H 9.379125 5.891425 11.041386 3.410922 8.745326 26 27 28 29 30 26 C 0.000000 27 C 2.418350 0.000000 28 C 1.385796 2.792543 0.000000 29 C 2.793199 1.386245 2.431029 0.000000 30 C 2.411815 2.411166 1.403333 1.402424 0.000000 31 C 3.717093 3.717412 2.451454 2.451802 1.428664 32 H 6.809622 6.134327 8.075917 7.512658 8.385825 33 H 5.701872 4.849017 6.788085 6.086758 6.955581 34 H 6.984549 6.374777 8.200056 7.685649 8.511460 35 H 6.183489 4.669480 7.123191 5.849897 6.982580 36 H 7.658594 6.347114 8.714355 7.581257 8.683193 37 H 6.509008 5.589609 7.608653 6.834198 7.753087 38 H 6.879723 5.149429 7.722982 6.223704 7.440229 39 H 8.721980 6.900459 9.595642 7.967414 9.262912 40 H 11.136658 10.184041 12.363438 11.508818 12.536781 41 H 11.149315 9.386553 12.068526 10.453231 11.754600 42 H 9.245269 8.478760 10.368188 9.688585 10.571938 43 H 2.929048 4.308774 4.260059 5.309756 5.291253 44 H 9.738167 8.155920 10.457520 8.995873 10.119932 45 H 1.085310 3.407090 2.133975 3.878369 3.390536 46 H 3.396636 1.084701 3.877142 2.149491 3.399195 47 H 2.149687 3.877753 1.085242 3.413044 2.159739 48 H 3.878523 2.150639 3.413146 1.085347 2.158767 31 32 33 34 35 31 C 0.000000 32 H 9.784818 0.000000 33 H 8.268202 3.312195 0.000000 34 H 9.872738 2.588295 1.778494 0.000000 35 H 8.222830 3.062209 4.268734 4.722331 0.000000 36 H 9.958979 2.503028 4.738301 4.533024 1.775739 37 H 9.060396 2.485405 4.897977 4.857880 1.774375 38 H 8.603560 4.033106 2.558915 3.471689 3.479132 39 H 10.404281 4.296458 4.507304 4.624831 3.500378 40 H 13.887413 4.517171 6.128424 4.668274 6.482733 41 H 12.888180 5.793013 6.572046 6.166377 5.548283 42 H 11.851769 4.723709 3.647049 2.546874 6.706371 43 H 6.625153 5.172232 4.585681 5.230702 5.931501 44 H 11.106515 6.857422 4.775811 5.184052 7.043627 45 H 4.583220 6.841033 5.928715 7.015370 6.638218 46 H 4.598195 5.562853 4.339760 5.859482 3.833668 47 H 2.672878 8.956840 7.690017 9.049442 8.136825 48 H 2.673461 8.042022 6.565595 8.208831 6.079719 36 37 38 39 40 36 H 0.000000 37 H 1.774400 0.000000 38 H 3.973779 4.816862 0.000000 39 H 3.120576 4.667437 2.403696 0.000000 40 H 5.002452 6.207244 6.009100 4.954136 0.000000 41 H 4.509587 6.279142 4.739993 2.501969 4.302819 42 H 6.202502 7.014513 4.491275 5.218530 4.213650 43 H 6.848307 5.672915 6.568228 8.270741 9.350140 44 H 7.091515 8.241020 3.646279 4.471496 6.721924 45 H 7.963262 6.703036 7.420718 9.239043 11.190616 46 H 5.524889 4.997461 4.218138 5.872046 9.412245 47 H 9.697292 8.513730 8.762107 10.658369 13.277057 48 H 7.832430 7.259489 6.301039 7.932645 11.837262 41 42 43 44 45 41 H 0.000000 42 H 5.982120 0.000000 43 H 10.434500 7.559763 0.000000 44 H 5.424479 4.165937 9.272128 0.000000 45 H 11.601370 9.313603 2.286114 10.235947 0.000000 46 H 8.358285 7.878057 4.773982 7.349777 4.298681 47 H 13.125161 11.210833 4.718396 11.414997 2.460509 48 H 10.383077 10.073604 6.329059 8.936217 4.963662 46 47 48 46 H 0.000000 47 H 4.962369 0.000000 48 H 2.485493 4.307381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2873243 0.0629976 0.0602093 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2312530034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1769611384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.001101 -0.003179 0.001790 Rot= 1.000000 0.000056 -0.000037 -0.000082 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1335 231. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 812 242. Error on total polarization charges = 0.00848 SCF Done: E(RAPFD) = -1794.25856380 A.U. after 10 cycles NFock= 10 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 -0.000186657 0.000019693 0.000016425 2 9 0.000189568 -0.000012362 0.000069607 3 9 0.000153631 0.000015535 0.000064451 4 8 0.000058690 -0.000382029 0.000187120 5 7 -0.000040532 -0.000252952 -0.000044656 6 7 0.000015219 -0.000016024 0.000219604 7 7 -0.000024064 0.000160318 0.000217763 8 7 0.000182873 -0.000183424 -0.000097235 9 7 -0.000247538 -0.000085334 0.000128644 10 6 0.000035042 -0.000099440 -0.000085065 11 6 0.000055155 0.000242003 -0.000275078 12 6 -0.000077116 0.000154000 -0.000164447 13 6 0.000070659 0.000001824 -0.000155968 14 6 -0.000018581 0.000105092 -0.000018993 15 6 0.000329756 -0.000260515 -0.000029656 16 6 0.000028105 0.000061189 -0.000042220 17 6 0.000102443 -0.000059970 0.000164480 18 6 -0.000100114 0.000191379 -0.000176224 19 6 0.000011854 0.000023020 -0.000111149 20 6 -0.000063286 -0.000063790 0.000117875 21 6 0.000139863 0.000470216 -0.000175889 22 6 0.000072679 -0.000097535 0.000007010 23 6 -0.000199460 0.000004548 -0.000134485 24 6 0.000086438 0.000013669 -0.000113405 25 6 -0.000340320 -0.000035340 0.000175535 26 6 -0.000116687 0.000112079 -0.000263382 27 6 -0.000098204 -0.000106915 0.000241459 28 6 -0.000253571 0.000035868 -0.000212547 29 6 0.000145470 -0.000100820 0.000358379 30 6 0.000022689 -0.000010106 0.000033975 31 6 0.000460437 0.000154454 -0.000227888 32 1 -0.000090710 -0.000082711 0.000140725 33 1 0.000017722 -0.000047150 -0.000037448 34 1 -0.000127583 -0.000084746 0.000028350 35 1 -0.000037686 0.000053129 0.000135084 36 1 -0.000129061 0.000048102 -0.000024743 37 1 0.000004346 -0.000033175 0.000016400 38 1 0.000039371 0.000177113 -0.000023105 39 1 0.000092047 -0.000015618 0.000042083 40 1 0.000015386 0.000010006 -0.000039996 41 1 -0.000016803 -0.000001013 0.000060039 42 1 -0.000075373 0.000008778 0.000020066 43 1 -0.000023263 0.000017770 -0.000057196 44 1 -0.000022891 0.000021758 0.000025482 45 1 -0.000036453 -0.000056567 0.000063922 46 1 -0.000137780 -0.000056958 0.000044349 47 1 0.000057110 0.000039489 -0.000088569 48 1 0.000077183 0.000003462 0.000020520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470216 RMS 0.000136916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428632 RMS 0.000117540 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= -5.07D-05 DEPred=-6.10D-05 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 2.5227D-01 2.5349D-01 Trust test= 8.30D-01 RLast= 8.45D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00246 0.00338 0.00393 0.00687 0.00745 Eigenvalues --- 0.01076 0.01190 0.01282 0.01444 0.01689 Eigenvalues --- 0.01694 0.01699 0.01751 0.01790 0.01800 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02166 0.02169 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02332 0.02378 0.02441 Eigenvalues --- 0.02500 0.02564 0.02587 0.03947 0.04654 Eigenvalues --- 0.04826 0.05414 0.05520 0.05643 0.05684 Eigenvalues --- 0.05954 0.06371 0.07158 0.09119 0.12561 Eigenvalues --- 0.14610 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16026 0.16114 0.16832 Eigenvalues --- 0.17041 0.18405 0.20050 0.21851 0.22129 Eigenvalues --- 0.22402 0.22631 0.23306 0.23639 0.23899 Eigenvalues --- 0.24066 0.24179 0.24644 0.24756 0.24895 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25171 Eigenvalues --- 0.25887 0.26823 0.27891 0.29292 0.29365 Eigenvalues --- 0.29553 0.31970 0.32672 0.33155 0.34322 Eigenvalues --- 0.34446 0.34467 0.34497 0.34783 0.35263 Eigenvalues --- 0.35293 0.35328 0.35346 0.35382 0.35451 Eigenvalues --- 0.35508 0.35550 0.35881 0.35887 0.35929 Eigenvalues --- 0.36033 0.39181 0.41069 0.41530 0.42254 Eigenvalues --- 0.42854 0.43018 0.44044 0.45284 0.45552 Eigenvalues --- 0.46495 0.46637 0.47092 0.47364 0.47592 Eigenvalues --- 0.47699 0.47908 0.48040 0.49266 0.51795 Eigenvalues --- 0.52496 0.52911 0.55089 0.56245 0.59048 Eigenvalues --- 0.61248 0.65000 1.25961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.28869434D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37466 0.35596 0.19438 0.07500 Iteration 1 RMS(Cart)= 0.01646835 RMS(Int)= 0.00002505 Iteration 2 RMS(Cart)= 0.00008415 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30716 -0.00005 0.00085 -0.00095 -0.00010 3.30706 R2 3.23695 0.00016 0.00070 -0.00035 0.00035 3.23730 R3 2.55916 0.00012 0.00068 -0.00048 0.00020 2.55935 R4 2.53634 -0.00017 -0.00096 0.00073 -0.00022 2.53611 R5 2.66164 -0.00015 -0.00068 0.00029 -0.00039 2.66125 R6 1.84522 0.00017 0.00001 0.00011 0.00013 1.84534 R7 2.55250 -0.00004 0.00043 -0.00072 -0.00029 2.55221 R8 2.72925 0.00023 -0.00053 0.00082 0.00029 2.72954 R9 2.53458 0.00009 0.00035 -0.00010 0.00025 2.53483 R10 2.45113 -0.00021 -0.00068 0.00040 -0.00027 2.45085 R11 2.59999 -0.00029 -0.00001 -0.00053 -0.00054 2.59945 R12 2.50120 0.00012 -0.00002 0.00022 0.00019 2.50139 R13 2.50119 -0.00025 -0.00042 -0.00011 -0.00054 2.50065 R14 2.55816 -0.00037 -0.00012 -0.00041 -0.00053 2.55763 R15 2.19859 -0.00029 -0.00013 -0.00004 -0.00017 2.19842 R16 2.94246 -0.00019 0.00100 -0.00179 -0.00079 2.94167 R17 2.92873 0.00005 -0.00004 0.00016 0.00012 2.92885 R18 2.89543 -0.00037 -0.00027 -0.00043 -0.00070 2.89473 R19 2.89095 -0.00020 0.00015 -0.00064 -0.00050 2.89045 R20 2.83927 0.00003 0.00007 -0.00013 -0.00006 2.83920 R21 2.06873 0.00019 0.00021 0.00024 0.00045 2.06917 R22 2.06456 0.00000 0.00003 0.00001 0.00004 2.06459 R23 2.05744 0.00010 0.00007 0.00007 0.00014 2.05758 R24 2.63664 -0.00022 -0.00054 0.00035 -0.00019 2.63645 R25 2.63838 -0.00029 0.00013 -0.00065 -0.00052 2.63786 R26 2.06178 -0.00010 -0.00016 0.00002 -0.00014 2.06164 R27 2.06570 0.00012 0.00005 0.00016 0.00021 2.06592 R28 2.06561 0.00004 -0.00002 0.00010 0.00009 2.06570 R29 2.61864 0.00003 -0.00021 0.00026 0.00005 2.61869 R30 2.63007 0.00008 -0.00020 0.00030 0.00009 2.63017 R31 2.04910 0.00003 0.00005 0.00003 0.00008 2.04918 R32 2.59500 0.00005 -0.00020 0.00032 0.00012 2.59512 R33 2.77378 -0.00005 0.00014 -0.00030 -0.00016 2.77362 R34 2.62445 -0.00004 0.00031 -0.00042 -0.00011 2.62434 R35 2.04823 -0.00004 0.00002 -0.00012 -0.00010 2.04813 R36 2.62297 -0.00009 0.00025 -0.00042 -0.00017 2.62280 R37 2.04968 -0.00005 0.00007 -0.00019 -0.00012 2.04956 R38 2.04227 0.00004 0.00014 -0.00010 0.00004 2.04231 R39 2.04319 -0.00006 0.00004 -0.00018 -0.00014 2.04304 R40 2.65224 -0.00022 -0.00029 -0.00008 -0.00037 2.65188 R41 2.65258 -0.00038 0.00026 -0.00098 -0.00071 2.65187 R42 2.04305 -0.00000 0.00010 -0.00017 -0.00006 2.04299 R43 2.61877 0.00006 -0.00016 0.00028 0.00012 2.61890 R44 2.05094 0.00008 0.00017 -0.00000 0.00016 2.05110 R45 2.61962 0.00017 -0.00020 0.00050 0.00030 2.61992 R46 2.04979 0.00009 0.00000 0.00021 0.00022 2.05000 R47 2.65192 -0.00026 0.00004 -0.00053 -0.00049 2.65143 R48 2.05081 0.00000 0.00009 -0.00010 -0.00001 2.05080 R49 2.65020 -0.00018 -0.00006 -0.00025 -0.00031 2.64988 R50 2.05101 -0.00002 0.00014 -0.00019 -0.00005 2.05095 R51 2.69978 0.00024 0.00009 0.00038 0.00047 2.70025 A1 1.56157 -0.00013 -0.00017 -0.00020 -0.00037 1.56120 A2 1.86065 0.00010 0.00143 -0.00156 -0.00013 1.86052 A3 2.09044 0.00032 0.00018 0.00031 0.00049 2.09093 A4 1.91267 -0.00026 -0.00041 -0.00003 -0.00043 1.91224 A5 2.26740 -0.00005 0.00041 -0.00034 0.00007 2.26748 A6 1.95576 0.00011 0.00071 -0.00061 0.00010 1.95586 A7 1.79037 0.00006 0.00107 -0.00144 -0.00036 1.79001 A8 1.79003 0.00001 0.00162 -0.00244 -0.00082 1.78921 A9 1.87996 -0.00019 0.00089 -0.00187 -0.00098 1.87898 A10 1.90023 0.00006 0.00086 -0.00056 0.00030 1.90053 A11 1.93586 0.00017 0.00033 -0.00014 0.00019 1.93605 A12 1.92138 0.00030 0.00021 0.00082 0.00104 1.92242 A13 1.90933 -0.00017 -0.00169 0.00071 -0.00098 1.90835 A14 1.91679 -0.00017 -0.00056 0.00099 0.00043 1.91722 A15 1.94152 -0.00033 -0.00047 -0.00096 -0.00143 1.94010 A16 1.94507 0.00021 0.00057 -0.00032 0.00026 1.94533 A17 1.85711 0.00007 -0.00038 0.00079 0.00040 1.85752 A18 1.92558 0.00006 0.00023 -0.00038 -0.00015 1.92543 A19 1.90844 0.00005 -0.00001 0.00024 0.00023 1.90867 A20 1.88370 -0.00004 0.00004 0.00074 0.00077 1.88447 A21 1.91705 0.00043 0.00053 0.00056 0.00110 1.91814 A22 1.90147 -0.00001 0.00030 0.00030 0.00061 1.90207 A23 1.88363 -0.00021 -0.00008 -0.00059 -0.00067 1.88296 A24 1.89837 -0.00014 -0.00041 -0.00011 -0.00051 1.89786 A25 1.95601 -0.00017 -0.00051 -0.00013 -0.00064 1.95537 A26 1.90666 0.00011 0.00018 -0.00002 0.00016 1.90682 A27 2.14383 -0.00026 -0.00029 0.00026 -0.00002 2.14380 A28 2.10521 0.00013 0.00014 -0.00029 -0.00015 2.10506 A29 2.03410 0.00013 0.00015 0.00004 0.00019 2.03429 A30 1.92259 -0.00016 -0.00100 0.00014 -0.00086 1.92174 A31 1.92877 -0.00007 0.00004 -0.00028 -0.00024 1.92853 A32 1.92282 0.00004 0.00014 0.00017 0.00031 1.92313 A33 1.89859 0.00009 0.00034 -0.00012 0.00022 1.89881 A34 1.89650 0.00006 0.00032 -0.00010 0.00023 1.89673 A35 1.89390 0.00004 0.00018 0.00018 0.00036 1.89426 A36 1.98358 0.00007 -0.00035 0.00064 0.00029 1.98387 A37 2.12063 0.00014 0.00056 -0.00028 0.00029 2.12092 A38 2.17893 -0.00021 -0.00023 -0.00038 -0.00061 2.17832 A39 2.08220 -0.00018 -0.00047 0.00030 -0.00017 2.08204 A40 2.04508 0.00023 0.00040 -0.00008 0.00032 2.04541 A41 2.15586 -0.00004 0.00007 -0.00021 -0.00015 2.15572 A42 2.13224 -0.00006 -0.00020 0.00008 -0.00012 2.13213 A43 2.05716 -0.00007 -0.00103 0.00060 -0.00043 2.05673 A44 2.09376 0.00013 0.00122 -0.00068 0.00054 2.09431 A45 2.00217 -0.00005 -0.00025 0.00011 -0.00015 2.00202 A46 2.07454 -0.00017 -0.00009 -0.00055 -0.00064 2.07390 A47 2.20637 0.00022 0.00035 0.00043 0.00079 2.20716 A48 2.04861 0.00002 0.00016 -0.00003 0.00013 2.04874 A49 2.11162 0.00001 0.00017 -0.00013 0.00004 2.11166 A50 2.12296 -0.00002 -0.00033 0.00016 -0.00017 2.12279 A51 2.06663 0.00004 0.00027 -0.00011 0.00017 2.06680 A52 2.12257 0.00001 0.00034 -0.00026 0.00008 2.12265 A53 2.09399 -0.00005 -0.00062 0.00037 -0.00025 2.09374 A54 1.92704 0.00019 -0.00068 0.00151 0.00083 1.92787 A55 2.14073 -0.00003 -0.00003 0.00000 -0.00003 2.14070 A56 2.21537 -0.00016 0.00073 -0.00151 -0.00078 2.21459 A57 1.92168 0.00000 0.00007 0.00006 0.00013 1.92181 A58 2.10956 0.00002 0.00053 -0.00054 -0.00001 2.10955 A59 2.25188 -0.00002 -0.00061 0.00047 -0.00014 2.25174 A60 2.06898 0.00000 0.00021 -0.00019 0.00001 2.06900 A61 2.08528 0.00007 0.00025 -0.00004 0.00021 2.08549 A62 2.12892 -0.00008 -0.00046 0.00023 -0.00022 2.12870 A63 2.12435 0.00022 -0.00006 0.00088 0.00082 2.12517 A64 2.08246 -0.00016 -0.00016 -0.00042 -0.00059 2.08187 A65 2.07637 -0.00006 0.00022 -0.00045 -0.00023 2.07614 A66 2.00439 0.00001 -0.00157 0.00240 0.00082 2.00522 A67 2.12215 0.00003 0.00078 -0.00099 -0.00022 2.12194 A68 2.15662 -0.00004 0.00079 -0.00140 -0.00061 2.15601 A69 2.10782 0.00005 -0.00010 0.00026 0.00016 2.10799 A70 2.09941 -0.00007 -0.00026 -0.00001 -0.00027 2.09914 A71 2.07588 0.00001 0.00036 -0.00025 0.00011 2.07598 A72 2.10811 -0.00004 -0.00038 0.00022 -0.00015 2.10796 A73 2.07359 -0.00011 -0.00051 -0.00007 -0.00058 2.07301 A74 2.10147 0.00015 0.00088 -0.00015 0.00074 2.10221 A75 2.08916 0.00012 0.00017 0.00022 0.00039 2.08955 A76 2.10172 0.00005 0.00031 0.00007 0.00038 2.10210 A77 2.09228 -0.00017 -0.00048 -0.00029 -0.00077 2.09151 A78 2.08881 0.00019 0.00037 0.00030 0.00067 2.08948 A79 2.10249 -0.00001 0.00014 -0.00007 0.00007 2.10256 A80 2.09189 -0.00017 -0.00051 -0.00023 -0.00074 2.09115 A81 2.09607 -0.00026 -0.00028 -0.00056 -0.00084 2.09522 A82 2.09276 0.00011 -0.00002 0.00036 0.00035 2.09310 A83 2.09436 0.00015 0.00030 0.00020 0.00050 2.09485 A84 3.14148 -0.00003 -0.00035 -0.00042 -0.00077 3.14071 A85 3.14100 -0.00000 -0.00001 -0.00009 -0.00010 3.14090 D1 0.00581 -0.00002 -0.00059 -0.00043 -0.00102 0.00479 D2 -3.12621 0.00005 0.00074 0.00166 0.00240 -3.12381 D3 -0.00553 0.00004 0.00122 -0.00026 0.00095 -0.00458 D4 3.12508 -0.00000 0.00051 -0.00063 -0.00013 3.12495 D5 -2.84548 -0.00014 0.00033 -0.00013 0.00020 -2.84528 D6 -0.76232 0.00015 0.00158 -0.00053 0.00104 -0.76128 D7 1.34873 0.00008 0.00164 0.00025 0.00189 1.35062 D8 3.00352 -0.00006 -0.00066 -0.00031 -0.00096 3.00256 D9 0.01590 -0.00010 -0.00181 0.00003 -0.00178 0.01412 D10 -1.01731 -0.00005 -0.00403 0.00462 0.00060 -1.01671 D11 1.06041 0.00002 -0.00402 0.00501 0.00099 1.06139 D12 3.12875 0.00002 -0.00368 0.00482 0.00114 3.12989 D13 1.93478 -0.00002 -0.00269 0.00426 0.00156 1.93635 D14 -2.27069 0.00006 -0.00269 0.00464 0.00196 -2.26873 D15 -0.20234 0.00006 -0.00235 0.00445 0.00211 -0.20024 D16 -0.02343 0.00010 0.00191 -0.00009 0.00182 -0.02162 D17 3.12773 0.00003 0.00007 -0.00005 0.00001 3.12774 D18 -2.99060 0.00002 0.00064 0.00021 0.00085 -2.98974 D19 0.16057 -0.00005 -0.00120 0.00025 -0.00095 0.15962 D20 -0.00431 -0.00000 -0.00023 0.00100 0.00077 -0.00354 D21 3.12734 -0.00007 -0.00160 -0.00117 -0.00278 3.12457 D22 -0.00012 0.00003 0.00123 -0.00123 -0.00001 -0.00013 D23 -3.12659 0.00001 0.00047 -0.00065 -0.00017 -3.12676 D24 -0.00370 0.00006 0.00120 0.00000 0.00120 -0.00250 D25 3.13138 0.00002 0.00039 -0.00024 0.00015 3.13153 D26 0.01953 -0.00006 -0.00106 0.00006 -0.00100 0.01853 D27 -3.13215 0.00002 0.00087 0.00003 0.00091 -3.13124 D28 -0.00972 -0.00001 -0.00013 -0.00003 -0.00016 -0.00989 D29 3.13852 0.00004 0.00070 0.00021 0.00092 3.13944 D30 -0.91781 -0.00004 -0.01052 -0.00031 -0.01083 -0.92863 D31 1.23907 -0.00006 -0.01014 -0.00174 -0.01187 1.22720 D32 -2.99488 0.00004 -0.01001 -0.00055 -0.01057 -3.00544 D33 -2.98744 -0.00017 -0.01220 0.00101 -0.01119 -2.99863 D34 -0.83056 -0.00019 -0.01182 -0.00042 -0.01224 -0.84280 D35 1.21867 -0.00009 -0.01169 0.00076 -0.01093 1.20774 D36 1.18792 -0.00004 -0.01056 -0.00119 -0.01175 1.17617 D37 -2.93838 -0.00006 -0.01019 -0.00261 -0.01280 -2.95118 D38 -0.88915 0.00004 -0.01006 -0.00143 -0.01149 -0.90064 D39 1.23681 0.00018 0.00284 0.00640 0.00924 1.24605 D40 -0.84280 0.00003 0.00240 0.00576 0.00816 -0.83464 D41 -2.95275 0.00010 0.00277 0.00595 0.00872 -2.94403 D42 -2.98922 0.00016 0.00456 0.00427 0.00883 -2.98039 D43 1.21435 0.00001 0.00412 0.00364 0.00775 1.22210 D44 -0.89560 0.00008 0.00449 0.00382 0.00831 -0.88729 D45 -0.88589 0.00004 0.00224 0.00630 0.00855 -0.87735 D46 -2.96551 -0.00012 0.00180 0.00567 0.00747 -2.95804 D47 1.20773 -0.00004 0.00218 0.00585 0.00803 1.21576 D48 -3.05202 -0.00008 0.00240 -0.00464 -0.00225 -3.05427 D49 0.07863 -0.00007 0.00292 -0.00345 -0.00054 0.07809 D50 1.15984 0.00015 0.00215 -0.00270 -0.00054 1.15930 D51 -1.99270 0.00017 0.00268 -0.00151 0.00117 -1.99153 D52 -0.95077 -0.00001 0.00331 -0.00478 -0.00148 -0.95224 D53 2.17988 0.00001 0.00383 -0.00359 0.00024 2.18012 D54 1.11571 0.00005 0.00280 -0.00225 0.00055 1.11626 D55 -0.98271 0.00008 0.00299 -0.00202 0.00098 -0.98173 D56 -3.07544 0.00005 0.00265 -0.00218 0.00048 -3.07496 D57 -1.05224 -0.00002 0.00223 -0.00089 0.00134 -1.05090 D58 3.13253 0.00001 0.00242 -0.00065 0.00177 3.13429 D59 1.03979 -0.00002 0.00208 -0.00081 0.00127 1.04107 D60 -3.12138 -0.00003 0.00204 -0.00170 0.00034 -3.12104 D61 1.06339 0.00000 0.00224 -0.00147 0.00077 1.06415 D62 -1.02934 -0.00003 0.00190 -0.00163 0.00027 -1.02907 D63 1.88732 0.00011 0.00225 -0.00282 -0.00057 1.88675 D64 -1.24360 0.00019 0.00373 -0.00049 0.00324 -1.24036 D65 -2.22996 -0.00012 0.00222 -0.00455 -0.00234 -2.23229 D66 0.92231 -0.00005 0.00370 -0.00223 0.00147 0.92379 D67 -0.14576 -0.00006 0.00237 -0.00404 -0.00167 -0.14743 D68 3.00651 0.00001 0.00385 -0.00171 0.00214 3.00865 D69 -0.00516 -0.00001 0.00060 -0.00091 -0.00031 -0.00547 D70 3.12731 0.00000 0.00078 -0.00019 0.00058 3.12789 D71 -3.13622 -0.00003 0.00010 -0.00206 -0.00196 -3.13818 D72 -0.00376 -0.00001 0.00027 -0.00134 -0.00106 -0.00482 D73 -3.12951 -0.00000 -0.00105 0.00057 -0.00048 -3.12999 D74 0.01872 0.00000 -0.00130 0.00077 -0.00053 0.01819 D75 0.00180 0.00001 -0.00056 0.00169 0.00113 0.00293 D76 -3.13315 0.00002 -0.00082 0.00189 0.00107 -3.13208 D77 3.13537 0.00001 0.00031 0.00082 0.00113 3.13650 D78 -0.00341 0.00001 0.00030 0.00059 0.00090 -0.00251 D79 0.00272 0.00000 0.00014 0.00011 0.00025 0.00297 D80 -3.13605 0.00000 0.00013 -0.00012 0.00002 -3.13603 D81 0.00102 -0.00000 0.00043 -0.00083 -0.00041 0.00061 D82 -3.14065 -0.00001 -0.00007 -0.00040 -0.00047 -3.14113 D83 3.13583 -0.00001 0.00068 -0.00103 -0.00035 3.13548 D84 -0.00584 -0.00001 0.00018 -0.00059 -0.00042 -0.00626 D85 0.00447 -0.00004 -0.00164 0.00089 -0.00075 0.00372 D86 -3.12498 -0.00000 -0.00087 0.00131 0.00044 -3.12455 D87 3.12961 -0.00002 -0.00083 0.00024 -0.00059 3.12902 D88 0.00015 0.00002 -0.00006 0.00066 0.00060 0.00075 D89 -2.95617 0.00000 0.00109 -0.00154 -0.00045 -2.95662 D90 0.18763 0.00000 0.00176 -0.00239 -0.00063 0.18700 D91 0.20249 -0.00002 0.00025 -0.00088 -0.00063 0.20187 D92 -2.93689 -0.00002 0.00092 -0.00172 -0.00080 -2.93770 D93 -3.14118 0.00000 0.00021 -0.00032 -0.00011 -3.14129 D94 0.00036 0.00001 -0.00029 0.00084 0.00055 0.00091 D95 -0.00242 0.00000 0.00022 -0.00009 0.00012 -0.00230 D96 3.13912 0.00001 -0.00029 0.00107 0.00078 3.13990 D97 3.13938 -0.00000 -0.00049 0.00068 0.00019 3.13958 D98 -0.00216 -0.00001 0.00002 -0.00049 -0.00047 -0.00263 D99 -0.00213 0.00000 0.00001 0.00025 0.00026 -0.00187 D100 3.13952 -0.00000 0.00051 -0.00092 -0.00041 3.13911 D101 -3.13065 0.00000 0.00072 -0.00073 -0.00000 -3.13066 D102 0.02429 0.00001 0.00082 -0.00046 0.00037 0.02466 D103 0.00874 0.00000 0.00006 0.00011 0.00017 0.00892 D104 -3.11950 0.00001 0.00016 0.00039 0.00055 -3.11895 D105 3.13247 -0.00000 -0.00074 0.00066 -0.00008 3.13239 D106 -0.00545 -0.00001 -0.00074 0.00046 -0.00028 -0.00573 D107 -0.00698 -0.00001 -0.00009 -0.00016 -0.00025 -0.00723 D108 3.13828 -0.00001 -0.00009 -0.00036 -0.00045 3.13783 D109 -0.00460 0.00000 0.00007 -0.00006 0.00001 -0.00459 D110 -3.13950 0.00000 -0.00007 0.00019 0.00013 -3.13937 D111 3.12382 -0.00001 -0.00003 -0.00033 -0.00036 3.12346 D112 -0.01108 -0.00001 -0.00017 -0.00007 -0.00024 -0.01132 D113 0.00111 0.00000 -0.00001 0.00016 0.00014 0.00125 D114 -3.13817 -0.00000 0.00015 -0.00022 -0.00006 -3.13823 D115 3.13897 0.00001 -0.00001 0.00036 0.00035 3.13932 D116 -0.00031 0.00000 0.00015 -0.00001 0.00014 -0.00017 D117 -0.00141 -0.00000 -0.00018 0.00005 -0.00012 -0.00154 D118 -3.14022 0.00000 -0.00040 0.00050 0.00010 -3.14012 D119 3.13352 -0.00000 -0.00003 -0.00020 -0.00023 3.13329 D120 -0.00529 -0.00000 -0.00026 0.00025 -0.00001 -0.00529 D121 0.00315 0.00000 0.00015 -0.00010 0.00005 0.00319 D122 -3.14123 -0.00000 0.00037 -0.00055 -0.00018 -3.14141 D123 -3.14075 0.00001 -0.00002 0.00027 0.00025 -3.14049 D124 -0.00194 0.00000 0.00021 -0.00018 0.00003 -0.00191 Item Value Threshold Converged? Maximum Force 0.000429 0.000002 NO RMS Force 0.000118 0.000001 NO Maximum Displacement 0.071492 0.000006 NO RMS Displacement 0.016468 0.000004 NO Predicted change in Energy=-1.139672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757756 -1.649146 2.627487 2 9 0 -3.560640 -0.991948 1.759010 3 9 0 -6.954964 -0.895534 -1.470103 4 8 0 -0.766873 0.260125 -1.214198 5 7 0 -2.125183 1.985825 0.755514 6 7 0 1.552622 -1.073747 0.260231 7 7 0 -1.849196 2.694177 -0.360778 8 7 0 -3.720142 3.479392 0.626634 9 7 0 8.601118 0.955660 -1.737335 10 6 0 -1.493254 -0.220577 -0.107614 11 6 0 -0.875698 -1.588846 0.304292 12 6 0 -1.365186 0.794904 1.056227 13 6 0 -2.969499 -0.417572 -0.465914 14 6 0 -0.806013 -2.544454 -0.887983 15 6 0 0.486305 -1.415758 0.914474 16 6 0 -3.932770 -0.788103 0.472838 17 6 0 -3.416356 -0.218274 -1.773249 18 6 0 2.651790 -0.971425 1.080934 19 6 0 -5.274170 -0.954894 0.167666 20 6 0 -4.752093 -0.374918 -2.131642 21 6 0 -3.247753 2.455821 1.319630 22 6 0 2.407691 -1.245948 2.404167 23 6 0 -5.661170 -0.740797 -1.148765 24 6 0 3.937481 -0.573315 0.495476 25 6 0 -2.834063 3.578040 -0.391667 26 6 0 5.136839 -0.659178 1.218976 27 6 0 3.971849 -0.091195 -0.821965 28 6 0 6.337805 -0.265506 0.650365 29 6 0 5.167607 0.303674 -1.401928 30 6 0 6.358239 0.219844 -0.665931 31 6 0 7.594340 0.625243 -1.257116 32 1 0 -1.537309 -2.009682 1.068560 33 1 0 -0.312896 1.064775 1.172374 34 1 0 -1.737481 0.388892 1.995424 35 1 0 -0.132926 -2.146487 -1.648768 36 1 0 -1.797031 -2.678296 -1.329722 37 1 0 -0.433701 -3.520968 -0.567486 38 1 0 -0.970405 1.212239 -1.289234 39 1 0 -2.683435 0.061499 -2.521867 40 1 0 -5.989030 -1.238987 0.931175 41 1 0 -5.089616 -0.218199 -3.150382 42 1 0 -3.669308 2.032311 2.220148 43 1 0 3.091149 -1.222176 3.241524 44 1 0 -2.904680 4.319817 -1.174968 45 1 0 5.138004 -1.048660 2.232084 46 1 0 3.043499 -0.029370 -1.379790 47 1 0 7.262404 -0.336180 1.214158 48 1 0 5.187936 0.678719 -2.420183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453618 0.000000 3 F 8.766084 4.685926 0.000000 4 O 4.552840 4.267644 6.300279 0.000000 5 N 5.002862 3.454659 6.048337 2.950053 0.000000 6 N 2.562576 5.329022 8.683596 3.055030 4.809630 7 N 5.881359 4.583673 6.339204 2.797206 1.350570 8 N 7.096259 4.615257 5.830982 4.740690 2.188892 9 N 9.346390 12.803358 15.668122 9.408331 11.060248 10 C 3.819507 2.890222 5.669411 1.408272 2.452047 11 C 2.840606 3.111496 6.370765 2.395067 3.813540 12 C 3.598488 2.916635 6.362826 2.408069 1.444409 13 C 4.997833 2.372686 4.137726 2.422966 2.825079 14 C 3.950377 4.123689 6.392762 2.823758 4.996470 15 C 1.750019 4.155794 7.831305 2.985010 4.291376 16 C 5.233062 1.354352 3.594471 3.737349 3.322943 17 C 6.231941 3.618873 3.615567 2.749758 3.594416 18 C 2.537419 6.249360 9.939984 4.297860 5.627672 19 C 6.551095 2.338789 2.347527 4.868424 4.348507 20 C 7.391306 4.115514 2.358244 4.138474 4.561736 21 C 5.882631 3.489708 5.723425 4.170867 1.341375 22 C 1.713104 6.008471 10.138643 5.043677 5.805976 23 C 7.502518 3.595894 1.342053 4.996025 4.854271 24 C 3.976623 7.615353 11.073061 5.074303 6.585796 25 C 7.024239 5.102755 6.177193 3.994796 2.086549 26 C 4.705349 8.720580 12.389460 6.451299 7.742597 27 C 4.965513 8.013188 10.975532 4.767888 6.631459 28 C 6.079507 9.986793 13.475572 7.364056 8.757952 29 C 6.284622 9.372964 12.181932 5.937607 7.789029 30 C 6.760557 10.282653 13.384026 7.146289 8.781097 31 C 8.185466 11.668158 14.630119 8.369291 10.018533 32 H 2.797778 2.367779 6.085814 3.310072 4.050638 33 H 3.260217 3.888714 7.412326 2.559157 2.075208 34 H 3.283187 2.299244 6.393884 3.355642 2.058611 35 H 4.396251 4.969420 6.938085 2.526365 5.179350 36 H 4.821368 3.936286 5.459141 3.115909 5.119562 37 H 3.889877 4.646103 7.087630 3.850442 5.910686 38 H 5.149249 4.567226 6.347470 0.976513 2.472437 39 H 6.425259 4.495014 4.502009 2.328661 3.841341 40 H 6.968847 2.577482 2.610962 5.841309 5.035830 41 H 8.344048 5.199864 2.600316 4.760642 5.376022 42 H 5.772170 3.061143 5.743324 4.833167 2.128763 43 H 2.450320 6.818882 11.100924 6.077417 6.609208 44 H 7.968728 6.103553 6.609977 4.588340 3.127603 45 H 4.438862 8.711684 12.647906 6.961131 8.008885 46 H 4.889433 7.375179 10.036317 3.824939 5.944393 47 H 6.784676 10.856574 14.479355 8.409624 9.681367 48 H 7.108053 9.838413 12.281325 6.090104 8.079313 6 7 8 9 10 6 N 0.000000 7 N 5.114222 0.000000 8 N 6.976200 2.256543 0.000000 9 N 7.601978 10.682996 12.797306 0.000000 10 C 3.184426 2.947300 4.380402 10.292515 0.000000 11 C 2.482741 4.442331 5.820808 10.022614 1.556664 12 C 3.555147 2.418555 3.596783 10.351669 1.549880 13 C 4.626816 3.308945 4.116243 11.720984 1.531824 14 C 3.007413 5.367442 6.860972 10.073049 2.545914 15 C 1.296934 4.896162 6.460615 8.860356 2.528197 16 C 5.496937 4.142762 4.275556 12.846164 2.571041 17 C 5.436692 3.596310 4.418649 12.074730 2.544144 18 C 1.375571 5.981140 7.785736 6.859359 4.376963 19 C 6.828454 5.032437 4.721075 14.135165 3.861390 20 C 6.779295 4.580625 4.850641 13.425132 3.839341 21 C 6.051758 2.199215 1.323289 12.328474 3.504054 22 C 2.314576 6.425776 7.939698 7.769019 4.751611 23 C 7.357643 5.191447 4.972889 14.374882 4.327372 24 C 2.448127 6.700395 8.664919 5.391913 5.475493 25 C 6.427060 1.323681 1.353442 11.808940 4.038309 26 C 3.733319 7.908558 9.794118 4.832050 6.775717 27 C 2.826520 6.469587 8.603154 4.833626 5.513110 28 C 4.868617 8.764081 10.732527 3.509266 7.867785 29 C 4.210484 7.485587 9.653617 3.510924 6.805670 30 C 5.062125 8.577729 10.670949 2.592265 7.883631 31 C 6.456877 9.708979 11.819991 1.163352 9.198974 32 H 3.328219 4.926111 5.923681 10.929501 2.141547 33 H 2.980846 2.713986 4.211595 9.377524 2.164196 34 H 3.996872 3.298257 3.918637 11.006423 2.203149 35 H 2.763353 5.294953 7.049545 9.269017 2.816874 36 H 4.040136 5.459399 6.741128 11.022400 2.761560 37 H 3.258755 6.377647 7.825066 10.150699 3.496672 38 H 3.740620 1.957152 4.046182 9.585441 1.929393 39 H 5.193557 3.506745 4.761283 11.347077 2.706421 40 H 7.573241 5.854669 5.244397 14.993660 4.725277 41 H 7.515555 5.173409 5.460173 13.813430 4.710866 42 H 6.384154 3.226771 2.153118 12.937705 3.902459 43 H 3.358155 7.260951 8.679636 7.738977 5.765126 44 H 7.142680 2.102298 2.148735 12.000717 4.873043 45 H 4.091919 8.339827 10.077077 5.636199 7.080501 46 H 2.450123 5.691621 7.879339 5.655551 4.715624 47 H 5.835718 9.730609 11.641310 3.488885 8.855620 48 H 4.844715 7.604239 9.822460 3.491818 7.127062 11 12 13 14 15 11 C 0.000000 12 C 2.547012 0.000000 13 C 2.519742 2.522069 0.000000 14 C 1.529562 3.904348 3.063076 0.000000 15 C 1.502442 2.887064 3.852846 2.488552 0.000000 16 C 3.164694 3.072254 1.395149 3.835780 4.485222 17 C 3.556627 3.638649 1.395897 3.606758 4.887596 18 C 3.664363 4.388237 5.856482 4.278721 2.216860 19 C 4.446023 4.373956 2.449827 4.858552 5.826937 20 C 4.736437 4.796054 2.440105 4.671736 6.148413 21 C 4.797592 2.524299 3.394404 5.986518 5.394114 22 C 3.912505 4.496289 6.151239 4.780404 2.437159 23 C 5.072603 5.067134 2.795685 5.185916 6.519507 24 C 4.922859 5.504974 6.975306 5.319782 3.577134 25 C 5.569225 3.464079 3.998596 6.468712 6.137497 26 C 6.152360 6.664620 8.283112 6.581112 4.721504 27 C 5.197127 5.726842 6.958132 5.371295 4.113236 28 C 7.342044 7.786222 9.375239 7.654688 5.969329 29 C 6.558533 6.997229 8.222457 6.637779 5.498796 30 C 7.519477 7.933966 9.351631 7.682263 6.297022 31 C 8.892791 9.254915 10.644630 8.986054 7.707506 32 H 1.094960 2.809890 2.634500 2.156115 2.114592 33 H 2.848161 1.092536 3.455268 4.185065 2.618832 34 H 2.741176 1.088825 2.868176 4.217367 3.061118 35 H 2.162665 4.181775 3.526250 1.090972 2.736352 36 H 2.169276 4.235842 2.689185 1.093235 3.441517 37 H 2.165284 4.704345 4.008946 1.093121 2.733958 38 H 3.224031 2.414789 2.707493 3.781636 3.726219 39 H 3.738814 3.883094 2.130326 3.603509 4.902855 40 H 5.163482 5.052948 3.426973 5.645993 6.477769 41 H 5.618768 5.709056 3.426517 5.373934 7.003435 42 H 4.958582 2.862668 3.702241 6.229423 5.555455 43 H 4.949510 5.357523 7.150100 5.830019 3.498264 44 H 6.420069 4.446717 4.790597 7.183660 6.982935 45 H 6.338201 6.860965 8.567909 6.877758 4.848625 46 H 4.541828 5.103930 6.094424 4.624528 3.704721 47 H 8.284065 8.702850 10.369239 8.625244 6.868102 48 H 7.023694 7.419052 8.459596 6.975952 6.132871 16 17 18 19 20 16 C 0.000000 17 C 2.374089 0.000000 18 C 6.615120 6.748037 0.000000 19 C 1.385750 2.785900 7.978420 0.000000 20 C 2.761400 1.391824 8.092833 2.428118 0.000000 21 C 3.421892 4.092079 6.826976 4.131145 4.710350 22 C 6.643877 7.240611 1.373278 8.006100 8.520256 23 C 2.370485 2.387927 8.609881 1.388739 1.387925 24 C 7.873214 7.704031 1.467738 9.225377 9.080187 25 C 4.584510 4.081645 7.277415 5.178268 4.725698 26 C 9.101162 9.072208 2.508390 10.468133 10.445019 27 C 8.040224 7.450280 2.477576 9.338855 8.826263 28 C 10.285394 10.050861 3.777620 11.642432 11.434044 29 C 9.355404 8.607830 3.757634 10.633829 9.969624 30 C 10.402770 9.846869 4.267133 11.721256 11.222368 31 C 11.741574 11.055015 5.696018 13.043213 12.417710 32 H 2.754156 3.849136 4.315864 3.986016 4.821678 33 H 4.126257 4.467033 3.597754 5.450023 5.718016 34 H 2.919397 4.170152 4.685345 4.201741 5.167587 35 H 4.559083 3.809779 4.072676 5.581373 4.970747 36 H 3.373934 2.978362 5.340101 4.159662 3.831581 37 H 4.560078 4.610628 4.328708 5.527688 5.567111 38 H 3.985207 2.874599 4.848338 5.034027 4.186871 39 H 3.354240 1.084378 6.520102 3.870214 2.149903 40 H 2.154431 3.869679 8.646259 1.083826 3.414304 41 H 3.845882 2.167093 8.854420 3.403855 1.084580 42 H 3.328249 4.590898 7.090593 3.963793 5.089721 43 H 7.562373 8.276678 2.219023 8.916199 9.544905 44 H 5.464713 4.605868 7.997543 5.936306 5.135046 45 H 9.243472 9.482053 2.740871 10.615272 10.830976 46 H 7.257839 6.474583 2.663844 8.510866 7.839383 47 H 11.228790 11.089384 4.656077 12.595383 12.471729 48 H 9.680311 8.675077 4.627400 10.900520 9.999879 21 22 23 24 25 21 C 0.000000 22 C 6.845682 0.000000 23 C 4.704882 8.830912 0.000000 24 C 7.841077 2.536887 9.739901 0.000000 25 C 2.087835 7.652682 5.217095 7.992157 0.000000 26 C 8.945096 3.032693 11.054856 1.403312 9.169704 27 C 7.949615 3.766693 9.660426 1.403307 7.743957 28 C 9.986815 4.413942 12.142412 2.424931 9.999092 29 C 9.102576 4.950235 10.881976 2.425378 8.704528 30 C 10.060673 5.213529 12.067400 2.799650 9.790359 31 C 11.293433 6.618737 13.326153 4.228562 10.872884 32 H 4.788462 4.234402 4.851065 5.689015 5.919161 33 H 3.251166 3.776023 6.103426 4.605131 3.888317 34 H 2.647605 4.474620 5.153392 5.948183 4.131750 35 H 6.300379 4.867442 5.726032 4.862187 6.453421 36 H 5.956745 5.802865 4.326455 6.375494 6.410703 37 H 6.870378 4.698930 5.949257 5.378269 7.495903 38 H 3.679535 5.576328 5.083046 5.519124 3.142588 39 H 4.561615 7.203804 3.375795 7.303689 4.114182 40 H 4.617044 8.524945 2.163755 9.958342 5.908255 41 H 5.524839 9.387167 2.146219 9.742016 5.206674 42 H 1.080741 6.907297 4.796584 8.223564 3.147776 43 H 7.576478 1.081132 9.803542 2.945858 8.446910 44 H 3.132922 8.485826 5.762702 8.576030 1.081102 45 H 9.134270 2.742835 11.320206 2.164028 9.583542 46 H 7.283055 4.025251 8.736747 2.147487 6.966744 47 H 10.875192 5.080555 13.144044 3.409964 10.947075 48 H 9.397082 5.891389 11.015200 3.410615 8.767748 26 27 28 29 30 26 C 0.000000 27 C 2.417694 0.000000 28 C 1.385862 2.792112 0.000000 29 C 2.792341 1.386404 2.430070 0.000000 30 C 2.411923 2.411628 1.403075 1.402257 0.000000 31 C 3.717536 3.718209 2.451693 2.452226 1.428913 32 H 6.811074 6.132332 8.076784 7.510713 8.385638 33 H 5.716100 4.865459 6.802497 6.102640 6.971178 34 H 6.996971 6.384717 8.212653 7.696070 8.523619 35 H 6.181138 4.664440 7.120004 5.844644 6.978590 36 H 7.658411 6.342782 8.713085 7.576512 8.680338 37 H 6.512465 5.589005 7.611470 6.833654 7.754600 38 H 6.862342 5.132558 7.704265 6.205914 7.421751 39 H 8.698848 6.870647 9.568321 7.934215 9.231546 40 H 11.144684 10.178901 12.368402 11.501900 12.535310 41 H 11.129516 9.356699 12.043001 10.418256 11.722533 42 H 9.262542 8.494175 10.386842 9.705600 10.590854 43 H 2.931299 4.308908 4.262639 5.310512 5.293534 44 H 9.756402 8.177303 10.477622 9.019020 10.142514 45 H 1.085396 3.406445 2.134170 3.877593 3.390658 46 H 3.395926 1.084816 3.876821 2.150173 3.399884 47 H 2.149972 3.877315 1.085238 3.411964 2.159031 48 H 3.877635 2.150799 3.412042 1.085318 2.158142 31 32 33 34 35 31 C 0.000000 32 H 9.784611 0.000000 33 H 8.283719 3.310929 0.000000 34 H 9.885229 2.579206 1.778671 0.000000 35 H 8.218669 3.061842 4.278252 4.720475 0.000000 36 H 9.955727 2.503249 4.740646 4.524133 1.775910 37 H 9.061793 2.485675 4.906195 4.853386 1.774496 38 H 8.584897 4.032536 2.552171 3.472071 3.480183 39 H 10.370635 4.300531 4.502603 4.626870 3.484623 40 H 13.884233 4.520030 6.130579 4.675285 6.463251 41 H 12.852183 5.798946 6.568813 6.171279 5.526474 42 H 11.871856 4.712673 3.646842 2.546228 6.703496 43 H 6.627929 5.173448 4.593370 5.240609 5.929921 44 H 11.130411 6.853151 4.777307 5.183233 7.051255 45 H 4.583672 6.843767 5.941540 7.028148 6.636937 46 H 4.599318 5.558763 4.356154 5.867263 3.826775 47 H 2.672398 8.958613 7.703869 9.062783 8.134154 48 H 2.673269 8.039138 6.581387 8.218454 6.073585 36 37 38 39 40 36 H 0.000000 37 H 1.774759 0.000000 38 H 3.977589 4.817906 0.000000 39 H 3.116632 4.659933 2.403760 0.000000 40 H 4.975552 6.189920 6.010435 4.953960 0.000000 41 H 4.495330 6.265555 4.741090 2.502593 4.302332 42 H 6.188442 7.005638 4.502483 5.229030 4.212357 43 H 6.849152 5.676052 6.553653 8.258954 9.369506 44 H 7.086919 8.243342 3.662174 4.471729 6.696966 45 H 7.964728 6.707742 7.404323 9.219946 11.204440 46 H 5.518156 4.994197 4.202525 5.840408 9.401612 47 H 9.696917 8.517462 8.743210 10.631827 13.285167 48 H 7.826137 7.257593 6.284015 7.896188 11.825133 41 42 43 44 45 41 H 0.000000 42 H 5.993719 0.000000 43 H 10.430214 7.572230 0.000000 44 H 5.410157 4.164631 9.282729 0.000000 45 H 11.587270 9.330662 2.288819 10.252479 0.000000 46 H 8.325756 7.891251 4.773007 7.371446 4.297852 47 H 13.100975 11.230498 4.721713 11.434852 2.461072 48 H 10.342424 10.090374 6.329680 8.960948 4.962854 46 47 48 46 H 0.000000 47 H 4.962042 0.000000 48 H 2.486447 4.306028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866386 0.0629747 0.0602709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.4305934019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.3762604202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.000433 0.000139 -0.002049 Rot= 1.000000 -0.000075 0.000068 -0.000014 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1350 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25856850 A.U. after 9 cycles NFock= 9 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 -0.000026725 -0.000002038 -0.000047604 2 9 0.000136048 0.000121970 0.000025641 3 9 0.000067918 0.000023638 0.000030874 4 8 -0.000009762 0.000337692 0.000040673 5 7 0.000020040 -0.000063697 0.000070109 6 7 -0.000022729 -0.000127573 0.000131590 7 7 -0.000083468 -0.000047626 0.000002011 8 7 0.000302497 -0.000229963 -0.000062748 9 7 -0.000092683 -0.000028594 0.000022869 10 6 0.000002054 -0.000053199 0.000077568 11 6 0.000018395 0.000092004 -0.000132784 12 6 -0.000170637 0.000019400 -0.000023504 13 6 -0.000043554 -0.000006881 -0.000010943 14 6 -0.000008860 -0.000077987 -0.000065737 15 6 -0.000010895 0.000101252 0.000027869 16 6 0.000005121 0.000002982 0.000018297 17 6 -0.000014201 0.000039476 0.000007155 18 6 -0.000052775 0.000071801 0.000012793 19 6 0.000054448 0.000015526 0.000000025 20 6 -0.000005806 -0.000025338 0.000036917 21 6 -0.000063597 -0.000100051 0.000218985 22 6 0.000083596 -0.000006353 0.000004464 23 6 -0.000093739 -0.000026379 -0.000084691 24 6 0.000071716 -0.000044007 0.000015798 25 6 0.000032457 0.000266857 -0.000270509 26 6 0.000016523 0.000045454 -0.000062511 27 6 0.000006615 0.000030422 -0.000075587 28 6 -0.000112571 -0.000029889 0.000014270 29 6 -0.000003581 -0.000043848 0.000110896 30 6 -0.000000420 0.000018476 -0.000068455 31 6 0.000132749 0.000041560 -0.000023276 32 1 -0.000001766 -0.000032490 0.000025080 33 1 0.000027012 -0.000045780 0.000026056 34 1 -0.000101425 -0.000088080 0.000040489 35 1 -0.000000845 0.000012396 0.000031703 36 1 0.000010773 -0.000015043 -0.000002413 37 1 0.000006662 -0.000003767 -0.000017386 38 1 -0.000078712 -0.000137234 -0.000077180 39 1 0.000013136 -0.000004101 0.000021277 40 1 -0.000000254 -0.000001058 -0.000003920 41 1 -0.000008927 0.000001196 0.000004390 42 1 -0.000027728 -0.000024319 0.000026650 43 1 0.000023197 -0.000003460 -0.000011066 44 1 0.000001754 0.000030989 -0.000029509 45 1 -0.000010260 -0.000012944 0.000033613 46 1 -0.000019032 -0.000008329 0.000016154 47 1 0.000021939 0.000005769 -0.000006114 48 1 0.000010303 0.000011169 -0.000018279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337692 RMS 0.000076607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392605 RMS 0.000074086 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= -4.70D-06 DEPred=-1.14D-05 R= 4.13D-01 Trust test= 4.13D-01 RLast= 4.43D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00263 0.00378 0.00573 0.00699 0.00733 Eigenvalues --- 0.01027 0.01188 0.01283 0.01472 0.01686 Eigenvalues --- 0.01694 0.01702 0.01758 0.01800 0.01814 Eigenvalues --- 0.01983 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02165 0.02167 0.02170 0.02178 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02261 0.02343 0.02392 0.02478 Eigenvalues --- 0.02505 0.02564 0.02608 0.03920 0.04804 Eigenvalues --- 0.04923 0.05467 0.05505 0.05635 0.05685 Eigenvalues --- 0.05946 0.06391 0.07426 0.09125 0.12608 Eigenvalues --- 0.14585 0.15611 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16009 0.16035 0.16798 Eigenvalues --- 0.17078 0.18427 0.20036 0.21898 0.22280 Eigenvalues --- 0.22434 0.22588 0.22692 0.23394 0.23647 Eigenvalues --- 0.24041 0.24154 0.24614 0.24737 0.24879 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25314 Eigenvalues --- 0.26402 0.27571 0.28285 0.29233 0.29346 Eigenvalues --- 0.29801 0.32125 0.32950 0.33913 0.34275 Eigenvalues --- 0.34440 0.34453 0.34498 0.34788 0.35261 Eigenvalues --- 0.35293 0.35345 0.35350 0.35423 0.35442 Eigenvalues --- 0.35543 0.35721 0.35873 0.35882 0.35985 Eigenvalues --- 0.36736 0.39477 0.40857 0.41509 0.42252 Eigenvalues --- 0.42764 0.43077 0.43818 0.44970 0.45420 Eigenvalues --- 0.46358 0.46635 0.47040 0.47383 0.47518 Eigenvalues --- 0.47674 0.47896 0.48035 0.49012 0.51941 Eigenvalues --- 0.52543 0.52850 0.54982 0.56138 0.59620 Eigenvalues --- 0.61197 0.65062 1.25769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.49351954D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52713 -0.01006 -0.01190 0.21191 0.28293 Iteration 1 RMS(Cart)= 0.00585324 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30706 -0.00001 0.00160 -0.00155 0.00005 3.30710 R2 3.23730 0.00008 0.00133 -0.00126 0.00007 3.23737 R3 2.55935 0.00004 0.00142 -0.00138 0.00005 2.55940 R4 2.53611 -0.00008 -0.00191 0.00184 -0.00007 2.53604 R5 2.66125 0.00005 -0.00182 0.00182 -0.00000 2.66124 R6 1.84534 -0.00011 -0.00015 0.00011 -0.00004 1.84530 R7 2.55221 0.00016 -0.00007 0.00016 0.00009 2.55230 R8 2.72954 -0.00022 -0.00115 0.00101 -0.00013 2.72940 R9 2.53483 -0.00010 0.00117 -0.00119 -0.00002 2.53481 R10 2.45085 -0.00009 -0.00146 0.00140 -0.00006 2.45079 R11 2.59945 -0.00003 -0.00052 0.00052 0.00001 2.59946 R12 2.50139 -0.00007 0.00019 -0.00022 -0.00003 2.50137 R13 2.50065 0.00005 -0.00164 0.00165 0.00001 2.50066 R14 2.55763 0.00005 -0.00055 0.00058 0.00002 2.55766 R15 2.19842 -0.00010 -0.00033 0.00031 -0.00002 2.19840 R16 2.94167 0.00000 0.00078 -0.00069 0.00009 2.94176 R17 2.92885 -0.00020 -0.00024 0.00011 -0.00014 2.92871 R18 2.89473 -0.00013 -0.00009 0.00001 -0.00008 2.89465 R19 2.89045 0.00009 0.00012 -0.00004 0.00008 2.89053 R20 2.83920 0.00006 -0.00034 0.00038 0.00004 2.83924 R21 2.06917 0.00003 0.00059 -0.00058 0.00001 2.06919 R22 2.06459 0.00002 0.00017 -0.00016 0.00001 2.06460 R23 2.05758 0.00010 0.00012 -0.00006 0.00005 2.05763 R24 2.63645 -0.00017 -0.00063 0.00054 -0.00010 2.63635 R25 2.63786 -0.00005 -0.00005 0.00005 0.00001 2.63787 R26 2.06164 -0.00002 -0.00015 0.00013 -0.00002 2.06162 R27 2.06592 -0.00001 0.00004 -0.00005 -0.00001 2.06591 R28 2.06570 0.00000 0.00002 -0.00003 -0.00000 2.06570 R29 2.61869 -0.00003 -0.00032 0.00029 -0.00003 2.61866 R30 2.63017 0.00002 -0.00040 0.00040 -0.00000 2.63016 R31 2.04918 -0.00001 0.00014 -0.00014 -0.00000 2.04917 R32 2.59512 -0.00003 -0.00021 0.00019 -0.00003 2.59509 R33 2.77362 0.00002 0.00004 -0.00002 0.00003 2.77365 R34 2.62434 0.00005 0.00034 -0.00030 0.00004 2.62438 R35 2.04813 -0.00000 -0.00003 0.00003 0.00000 2.04814 R36 2.62280 0.00001 0.00025 -0.00022 0.00003 2.62282 R37 2.04956 -0.00000 0.00003 -0.00003 0.00001 2.04957 R38 2.04231 0.00004 0.00014 -0.00011 0.00003 2.04233 R39 2.04304 0.00001 -0.00006 0.00007 0.00001 2.04305 R40 2.65188 -0.00005 -0.00072 0.00070 -0.00002 2.65185 R41 2.65187 0.00002 -0.00014 0.00018 0.00005 2.65191 R42 2.04299 0.00004 -0.00003 0.00006 0.00003 2.04302 R43 2.61890 -0.00005 -0.00012 0.00009 -0.00003 2.61887 R44 2.05110 0.00004 0.00036 -0.00034 0.00002 2.05113 R45 2.61992 -0.00002 -0.00014 0.00012 -0.00003 2.61990 R46 2.05000 0.00001 0.00018 -0.00019 -0.00000 2.05000 R47 2.65143 0.00001 -0.00030 0.00032 0.00002 2.65145 R48 2.05080 0.00002 0.00014 -0.00012 0.00001 2.05082 R49 2.64988 -0.00003 -0.00030 0.00029 -0.00001 2.64988 R50 2.05095 0.00002 0.00017 -0.00015 0.00002 2.05097 R51 2.70025 0.00004 0.00047 -0.00046 0.00001 2.70026 A1 1.56120 0.00003 -0.00079 0.00082 0.00004 1.56123 A2 1.86052 0.00001 0.00114 -0.00103 0.00011 1.86063 A3 2.09093 -0.00024 -0.00065 0.00048 -0.00017 2.09076 A4 1.91224 0.00008 -0.00051 0.00055 0.00004 1.91228 A5 2.26748 0.00016 0.00109 -0.00097 0.00013 2.26760 A6 1.95586 0.00010 0.00106 -0.00096 0.00010 1.95596 A7 1.79001 0.00012 0.00001 0.00017 0.00018 1.79019 A8 1.78921 0.00033 0.00055 -0.00018 0.00037 1.78958 A9 1.87898 0.00004 0.00064 -0.00038 0.00026 1.87924 A10 1.90053 0.00003 -0.00016 0.00024 0.00008 1.90061 A11 1.93605 0.00002 0.00008 0.00004 0.00012 1.93617 A12 1.92242 -0.00003 0.00007 -0.00018 -0.00010 1.92232 A13 1.90835 0.00007 -0.00174 0.00173 -0.00001 1.90834 A14 1.91722 -0.00013 0.00109 -0.00144 -0.00034 1.91688 A15 1.94010 0.00006 -0.00077 0.00087 0.00010 1.94020 A16 1.94533 -0.00005 -0.00059 0.00057 -0.00001 1.94532 A17 1.85752 -0.00000 -0.00035 0.00031 -0.00004 1.85748 A18 1.92543 0.00001 -0.00020 0.00025 0.00005 1.92548 A19 1.90867 -0.00001 0.00155 -0.00155 -0.00000 1.90867 A20 1.88447 -0.00001 0.00044 -0.00054 -0.00010 1.88437 A21 1.91814 -0.00023 0.00038 -0.00058 -0.00020 1.91794 A22 1.90207 -0.00000 0.00017 -0.00030 -0.00013 1.90194 A23 1.88296 0.00018 0.00097 -0.00066 0.00030 1.88327 A24 1.89786 0.00006 -0.00180 0.00174 -0.00005 1.89780 A25 1.95537 -0.00000 -0.00001 0.00000 -0.00000 1.95536 A26 1.90682 -0.00001 0.00031 -0.00024 0.00008 1.90690 A27 2.14380 -0.00039 0.00096 -0.00127 -0.00031 2.14350 A28 2.10506 0.00029 -0.00092 0.00115 0.00023 2.10530 A29 2.03429 0.00010 -0.00003 0.00010 0.00007 2.03436 A30 1.92174 -0.00005 -0.00232 0.00223 -0.00009 1.92164 A31 1.92853 0.00003 0.00021 -0.00016 0.00005 1.92858 A32 1.92313 0.00002 0.00047 -0.00044 0.00002 1.92315 A33 1.89881 0.00001 0.00073 -0.00071 0.00003 1.89883 A34 1.89673 0.00000 0.00046 -0.00046 -0.00000 1.89673 A35 1.89426 -0.00002 0.00051 -0.00051 -0.00000 1.89426 A36 1.98387 -0.00007 -0.00015 0.00006 -0.00008 1.98378 A37 2.12092 0.00008 0.00074 -0.00066 0.00009 2.12100 A38 2.17832 -0.00001 -0.00064 0.00064 -0.00000 2.17832 A39 2.08204 -0.00019 -0.00008 -0.00008 -0.00016 2.08188 A40 2.04541 0.00019 -0.00002 0.00017 0.00016 2.04556 A41 2.15572 -0.00000 0.00010 -0.00010 -0.00000 2.15571 A42 2.13213 -0.00007 -0.00015 0.00009 -0.00006 2.13207 A43 2.05673 0.00001 -0.00218 0.00214 -0.00005 2.05669 A44 2.09431 0.00006 0.00234 -0.00223 0.00011 2.09441 A45 2.00202 -0.00001 -0.00045 0.00044 -0.00002 2.00200 A46 2.07390 -0.00001 -0.00092 0.00093 0.00001 2.07391 A47 2.20716 0.00002 0.00137 -0.00136 0.00001 2.20717 A48 2.04874 -0.00002 0.00049 -0.00049 -0.00001 2.04873 A49 2.11166 0.00001 0.00034 -0.00032 0.00002 2.11168 A50 2.12279 0.00000 -0.00083 0.00081 -0.00001 2.12278 A51 2.06680 0.00000 0.00065 -0.00063 0.00002 2.06682 A52 2.12265 0.00001 0.00068 -0.00065 0.00002 2.12267 A53 2.09374 -0.00001 -0.00133 0.00129 -0.00004 2.09370 A54 1.92787 -0.00024 0.00006 -0.00031 -0.00025 1.92762 A55 2.14070 0.00012 -0.00027 0.00036 0.00010 2.14079 A56 2.21459 0.00011 0.00022 -0.00006 0.00015 2.21474 A57 1.92181 -0.00005 0.00032 -0.00036 -0.00004 1.92178 A58 2.10955 0.00005 0.00080 -0.00073 0.00007 2.10962 A59 2.25174 0.00000 -0.00113 0.00109 -0.00004 2.25171 A60 2.06900 -0.00000 0.00044 -0.00043 0.00000 2.06900 A61 2.08549 0.00002 0.00062 -0.00061 0.00002 2.08551 A62 2.12870 -0.00001 -0.00106 0.00104 -0.00002 2.12868 A63 2.12517 0.00000 0.00072 -0.00075 -0.00003 2.12514 A64 2.08187 -0.00001 -0.00098 0.00098 0.00001 2.08188 A65 2.07614 0.00000 0.00025 -0.00023 0.00002 2.07616 A66 2.00522 -0.00029 -0.00012 -0.00023 -0.00034 2.00487 A67 2.12194 0.00014 0.00022 -0.00006 0.00016 2.12210 A68 2.15601 0.00015 -0.00011 0.00029 0.00018 2.15619 A69 2.10799 -0.00000 -0.00007 0.00006 -0.00001 2.10797 A70 2.09914 -0.00001 -0.00061 0.00060 -0.00002 2.09912 A71 2.07598 0.00001 0.00068 -0.00065 0.00003 2.07601 A72 2.10796 -0.00002 -0.00078 0.00074 -0.00003 2.10792 A73 2.07301 -0.00001 -0.00139 0.00136 -0.00003 2.07298 A74 2.10221 0.00004 0.00217 -0.00210 0.00007 2.10227 A75 2.08955 0.00003 0.00054 -0.00052 0.00002 2.08957 A76 2.10210 0.00000 0.00087 -0.00086 0.00001 2.10212 A77 2.09151 -0.00003 -0.00141 0.00138 -0.00003 2.09148 A78 2.08948 0.00003 0.00112 -0.00110 0.00003 2.08950 A79 2.10256 -0.00001 0.00031 -0.00030 0.00000 2.10256 A80 2.09115 -0.00003 -0.00143 0.00140 -0.00003 2.09112 A81 2.09522 -0.00004 -0.00108 0.00105 -0.00002 2.09520 A82 2.09310 0.00001 0.00018 -0.00018 -0.00000 2.09310 A83 2.09485 0.00003 0.00090 -0.00088 0.00002 2.09488 A84 3.14071 0.00004 0.00004 0.00033 0.00037 3.14107 A85 3.14090 0.00001 -0.00008 0.00018 0.00010 3.14100 D1 0.00479 0.00002 -0.00009 0.00023 0.00014 0.00494 D2 -3.12381 0.00000 0.00263 -0.00269 -0.00006 -3.12387 D3 -0.00458 -0.00000 0.00035 -0.00033 0.00002 -0.00456 D4 3.12495 0.00000 -0.00003 0.00006 0.00003 3.12499 D5 -2.84528 -0.00004 0.00332 -0.00408 -0.00076 -2.84604 D6 -0.76128 -0.00004 0.00369 -0.00438 -0.00069 -0.76197 D7 1.35062 -0.00016 0.00500 -0.00598 -0.00098 1.34964 D8 3.00256 0.00004 -0.00012 0.00020 0.00009 3.00265 D9 0.01412 0.00002 0.00014 -0.00005 0.00009 0.01421 D10 -1.01671 0.00002 -0.00277 0.00271 -0.00006 -1.01677 D11 1.06139 -0.00005 -0.00463 0.00431 -0.00032 1.06108 D12 3.12989 0.00004 -0.00361 0.00349 -0.00012 3.12976 D13 1.93635 0.00002 -0.00329 0.00321 -0.00008 1.93626 D14 -2.26873 -0.00005 -0.00515 0.00481 -0.00034 -2.26907 D15 -0.20024 0.00004 -0.00414 0.00399 -0.00015 -0.20039 D16 -0.02162 -0.00001 -0.00007 0.00004 -0.00003 -0.02164 D17 3.12774 -0.00002 -0.00205 0.00194 -0.00012 3.12762 D18 -2.98974 0.00002 0.00045 -0.00043 0.00002 -2.98973 D19 0.15962 0.00001 -0.00154 0.00146 -0.00007 0.15954 D20 -0.00354 -0.00002 -0.00021 -0.00006 -0.00026 -0.00380 D21 3.12457 -0.00001 -0.00301 0.00296 -0.00005 3.12452 D22 -0.00013 0.00002 0.00049 -0.00021 0.00028 0.00015 D23 -3.12676 0.00001 0.00075 -0.00065 0.00010 -3.12667 D24 -0.00250 -0.00002 -0.00019 0.00006 -0.00013 -0.00263 D25 3.13153 -0.00001 -0.00048 0.00045 -0.00002 3.13151 D26 0.01853 0.00000 -0.00004 -0.00001 -0.00004 0.01849 D27 -3.13124 0.00001 0.00205 -0.00200 0.00005 -3.13119 D28 -0.00989 0.00001 0.00014 -0.00003 0.00011 -0.00978 D29 3.13944 -0.00000 0.00043 -0.00043 0.00000 3.13944 D30 -0.92863 -0.00000 0.00496 -0.00410 0.00085 -0.92778 D31 1.22720 0.00002 0.00372 -0.00274 0.00098 1.22818 D32 -3.00544 -0.00002 0.00373 -0.00290 0.00082 -3.00462 D33 -2.99863 -0.00004 0.00472 -0.00407 0.00066 -2.99798 D34 -0.84280 -0.00002 0.00349 -0.00270 0.00078 -0.84202 D35 1.20774 -0.00006 0.00349 -0.00286 0.00062 1.20836 D36 1.17617 0.00009 0.00443 -0.00328 0.00115 1.17732 D37 -2.95118 0.00011 0.00319 -0.00192 0.00128 -2.94990 D38 -0.90064 0.00007 0.00320 -0.00208 0.00112 -0.89952 D39 1.24605 -0.00017 -0.00490 -0.00217 -0.00706 1.23899 D40 -0.83464 -0.00007 -0.00424 -0.00252 -0.00676 -0.84140 D41 -2.94403 -0.00010 -0.00342 -0.00340 -0.00682 -2.95085 D42 -2.98039 -0.00013 -0.00416 -0.00259 -0.00676 -2.98715 D43 1.22210 -0.00003 -0.00351 -0.00294 -0.00645 1.21565 D44 -0.88729 -0.00005 -0.00269 -0.00382 -0.00651 -0.89380 D45 -0.87735 -0.00014 -0.00558 -0.00148 -0.00705 -0.88440 D46 -2.95804 -0.00004 -0.00492 -0.00182 -0.00675 -2.96478 D47 1.21576 -0.00007 -0.00410 -0.00271 -0.00681 1.20895 D48 -3.05427 0.00013 -0.00122 0.00550 0.00427 -3.05000 D49 0.07809 0.00010 0.00128 0.00259 0.00387 0.08196 D50 1.15930 0.00003 -0.00098 0.00486 0.00388 1.16318 D51 -1.99153 -0.00000 0.00153 0.00195 0.00348 -1.98805 D52 -0.95224 0.00010 -0.00065 0.00488 0.00423 -0.94801 D53 2.18012 0.00007 0.00185 0.00198 0.00383 2.18395 D54 1.11626 -0.00001 0.00132 -0.00125 0.00007 1.11633 D55 -0.98173 -0.00001 0.00177 -0.00171 0.00006 -0.98167 D56 -3.07496 -0.00003 0.00071 -0.00069 0.00002 -3.07494 D57 -1.05090 0.00001 0.00276 -0.00278 -0.00002 -1.05092 D58 3.13429 0.00000 0.00321 -0.00323 -0.00002 3.13427 D59 1.04107 -0.00001 0.00215 -0.00221 -0.00007 1.04100 D60 -3.12104 0.00001 0.00139 -0.00131 0.00008 -3.12096 D61 1.06415 0.00001 0.00184 -0.00177 0.00008 1.06423 D62 -1.02907 0.00000 0.00078 -0.00074 0.00003 -1.02904 D63 1.88675 -0.00004 0.00187 -0.00212 -0.00025 1.88650 D64 -1.24036 -0.00005 0.00489 -0.00537 -0.00047 -1.24083 D65 -2.23229 0.00001 0.00033 -0.00042 -0.00009 -2.23239 D66 0.92379 -0.00000 0.00335 -0.00367 -0.00032 0.92347 D67 -0.14743 -0.00000 0.00236 -0.00249 -0.00013 -0.14756 D68 3.00865 -0.00002 0.00538 -0.00574 -0.00036 3.00830 D69 -0.00547 0.00005 0.00126 -0.00087 0.00039 -0.00508 D70 3.12789 -0.00000 0.00199 -0.00205 -0.00007 3.12782 D71 -3.13818 0.00008 -0.00114 0.00192 0.00077 -3.13741 D72 -0.00482 0.00002 -0.00042 0.00074 0.00032 -0.00450 D73 -3.12999 -0.00001 -0.00222 0.00219 -0.00003 -3.13002 D74 0.01819 0.00001 -0.00253 0.00266 0.00013 0.01832 D75 0.00293 -0.00003 0.00013 -0.00054 -0.00041 0.00252 D76 -3.13208 -0.00002 -0.00017 -0.00008 -0.00025 -3.13233 D77 3.13650 -0.00005 0.00104 -0.00152 -0.00048 3.13602 D78 -0.00251 -0.00004 0.00092 -0.00129 -0.00037 -0.00288 D79 0.00297 -0.00000 0.00033 -0.00036 -0.00003 0.00294 D80 -3.13603 0.00001 0.00021 -0.00013 0.00008 -3.13596 D81 0.00061 0.00002 0.00023 -0.00001 0.00022 0.00084 D82 -3.14113 0.00001 -0.00039 0.00051 0.00012 -3.14100 D83 3.13548 0.00000 0.00052 -0.00046 0.00006 3.13554 D84 -0.00626 -0.00001 -0.00010 0.00006 -0.00004 -0.00630 D85 0.00372 -0.00001 -0.00054 0.00038 -0.00017 0.00355 D86 -3.12455 -0.00001 -0.00015 -0.00003 -0.00019 -3.12473 D87 3.12902 0.00000 -0.00085 0.00088 0.00003 3.12905 D88 0.00075 0.00000 -0.00046 0.00047 0.00001 0.00077 D89 -2.95662 -0.00001 0.00117 -0.00123 -0.00006 -2.95668 D90 0.18700 0.00000 0.00194 -0.00187 0.00007 0.18707 D91 0.20187 -0.00002 0.00148 -0.00175 -0.00027 0.20160 D92 -2.93770 -0.00002 0.00225 -0.00239 -0.00014 -2.93784 D93 -3.14129 0.00001 -0.00005 0.00014 0.00009 -3.14120 D94 0.00091 -0.00002 0.00006 -0.00024 -0.00018 0.00073 D95 -0.00230 -0.00000 0.00007 -0.00008 -0.00002 -0.00231 D96 3.13990 -0.00003 0.00018 -0.00047 -0.00029 3.13962 D97 3.13958 -0.00002 -0.00022 0.00003 -0.00019 3.13939 D98 -0.00263 0.00001 -0.00033 0.00042 0.00009 -0.00254 D99 -0.00187 -0.00001 0.00039 -0.00048 -0.00009 -0.00196 D100 3.13911 0.00002 0.00028 -0.00009 0.00019 3.13929 D101 -3.13066 0.00000 0.00102 -0.00093 0.00009 -3.13057 D102 0.02466 0.00000 0.00161 -0.00154 0.00007 0.02473 D103 0.00892 -0.00000 0.00025 -0.00029 -0.00004 0.00888 D104 -3.11895 -0.00001 0.00085 -0.00090 -0.00006 -3.11901 D105 3.13239 -0.00000 -0.00113 0.00104 -0.00009 3.13230 D106 -0.00573 -0.00000 -0.00135 0.00127 -0.00008 -0.00581 D107 -0.00723 0.00000 -0.00038 0.00042 0.00004 -0.00720 D108 3.13783 0.00000 -0.00060 0.00065 0.00004 3.13787 D109 -0.00459 0.00000 0.00012 -0.00010 0.00003 -0.00456 D110 -3.13937 -0.00000 0.00013 -0.00014 -0.00001 -3.13938 D111 3.12346 0.00000 -0.00047 0.00051 0.00004 3.12350 D112 -0.01132 0.00000 -0.00047 0.00047 0.00000 -0.01132 D113 0.00125 -0.00000 0.00013 -0.00015 -0.00002 0.00123 D114 -3.13823 0.00000 0.00011 -0.00010 0.00002 -3.13822 D115 3.13932 -0.00000 0.00035 -0.00037 -0.00003 3.13929 D116 -0.00017 0.00000 0.00033 -0.00032 0.00001 -0.00016 D117 -0.00154 -0.00000 -0.00038 0.00037 -0.00001 -0.00154 D118 -3.14012 -0.00000 -0.00041 0.00036 -0.00005 -3.14017 D119 3.13329 0.00000 -0.00037 0.00040 0.00003 3.13332 D120 -0.00529 0.00000 -0.00041 0.00039 -0.00001 -0.00531 D121 0.00319 -0.00000 0.00025 -0.00025 0.00000 0.00320 D122 -3.14141 0.00000 0.00029 -0.00024 0.00005 -3.14136 D123 -3.14049 -0.00000 0.00027 -0.00030 -0.00003 -3.14052 D124 -0.00191 0.00000 0.00030 -0.00029 0.00001 -0.00190 Item Value Threshold Converged? Maximum Force 0.000393 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.044268 0.000006 NO RMS Displacement 0.005855 0.000004 NO Predicted change in Energy=-5.574665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756707 -1.653697 2.625467 2 9 0 -3.561064 -0.987765 1.762067 3 9 0 -6.957870 -0.898476 -1.464797 4 8 0 -0.769919 0.260324 -1.214078 5 7 0 -2.120437 1.985625 0.754875 6 7 0 1.551530 -1.074428 0.259216 7 7 0 -1.836665 2.693543 -0.359795 8 7 0 -3.707878 3.486407 0.620402 9 7 0 8.598678 0.963183 -1.734664 10 6 0 -1.495072 -0.222566 -0.107645 11 6 0 -0.876472 -1.591093 0.302008 12 6 0 -1.366957 0.791168 1.057616 13 6 0 -2.971519 -0.419821 -0.464787 14 6 0 -0.805899 -2.544768 -0.891814 15 6 0 0.485297 -1.417949 0.912746 16 6 0 -3.934199 -0.787571 0.475587 17 6 0 -3.419259 -0.223226 -1.772234 18 6 0 2.650508 -0.972396 1.080215 19 6 0 -5.275884 -0.954569 0.171850 20 6 0 -4.755307 -0.380320 -2.129254 21 6 0 -3.243179 2.460227 1.314748 22 6 0 2.406444 -1.249062 2.402995 23 6 0 -5.663790 -0.743585 -1.144841 24 6 0 3.936014 -0.572583 0.495480 25 6 0 -2.817244 3.582010 -0.394225 26 6 0 5.135280 -0.658485 1.219103 27 6 0 3.970237 -0.088610 -0.821311 28 6 0 6.336031 -0.263112 0.651262 29 6 0 5.165800 0.307969 -1.400475 30 6 0 6.356360 0.224061 -0.664375 31 6 0 7.592264 0.631279 -1.254730 32 1 0 -1.537825 -2.013683 1.065541 33 1 0 -0.313938 1.056378 1.177868 34 1 0 -1.744517 0.385844 1.995040 35 1 0 -0.132978 -2.145008 -1.651795 36 1 0 -1.796728 -2.678673 -1.333950 37 1 0 -0.432870 -3.521510 -0.572856 38 1 0 -0.974665 1.212243 -1.288018 39 1 0 -2.686740 0.054591 -2.521971 40 1 0 -5.990313 -1.236371 0.936611 41 1 0 -5.093583 -0.225840 -3.148091 42 1 0 -3.670444 2.037947 2.213168 43 1 0 3.089829 -1.226093 3.240441 44 1 0 -2.881255 4.324689 -1.177262 45 1 0 5.136521 -1.049323 2.231702 46 1 0 3.041919 -0.026740 -1.379181 47 1 0 7.260590 -0.333802 1.215134 48 1 0 5.186055 0.684457 -2.418210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453321 0.000000 3 F 8.764434 4.686034 0.000000 4 O 4.553698 4.266808 6.300509 0.000000 5 N 5.002173 3.454112 6.053572 2.945732 0.000000 6 N 2.562507 5.329605 8.684070 3.056352 4.805512 7 N 5.876723 4.585617 6.352194 2.790753 1.350616 8 N 7.097427 4.619867 5.842748 4.733343 2.188698 9 N 9.346407 12.802057 15.669869 9.409338 11.051816 10 C 3.819495 2.889580 5.669293 1.408270 2.451760 11 C 2.840713 3.114933 6.370613 2.395332 3.813849 12 C 3.597981 2.911178 6.362057 2.408079 1.444338 13 C 4.997178 2.372552 4.137647 2.423030 2.828088 14 C 3.950571 4.130166 6.394164 2.823772 4.996404 15 C 1.750043 4.156855 7.830919 2.985892 4.289416 16 C 5.232280 1.354377 3.594437 3.737074 3.325410 17 C 6.230947 3.618827 3.615557 2.750338 3.598922 18 C 2.537411 6.248902 9.939993 4.299151 5.622957 19 C 6.549898 2.338910 2.347517 4.868314 4.352184 20 C 7.389936 4.115530 2.358234 4.138996 4.567104 21 C 5.885699 3.491389 5.727625 4.165520 1.341363 22 C 1.713143 6.007514 10.137707 5.044873 5.802771 23 C 7.501087 3.595996 1.342016 4.996258 4.859306 24 C 3.976638 7.614644 11.073644 5.075641 6.579690 25 C 7.021701 5.107417 6.194002 3.987141 2.086724 26 C 4.705338 8.719497 12.389721 6.452593 7.736424 27 C 4.965536 8.012666 10.976952 4.769183 6.624434 28 C 6.079480 9.985565 13.476246 7.365325 8.750967 29 C 6.284620 9.372233 12.183720 5.938837 7.781345 30 C 6.760558 10.281607 13.385420 7.147541 8.773452 31 C 8.185467 11.667008 14.631837 8.370506 10.010461 32 H 2.797827 2.373004 6.084667 3.310204 4.053444 33 H 3.253664 3.881190 7.412622 2.561841 2.075057 34 H 3.288356 2.289307 6.387410 3.356193 2.058792 35 H 4.396350 4.974478 6.940314 2.526443 5.177276 36 H 4.821574 3.944283 5.461100 3.115510 5.120903 37 H 3.890127 4.653743 7.088828 3.850589 5.910947 38 H 5.150401 4.564265 6.347057 0.976493 2.466643 39 H 6.424305 4.494878 4.502056 2.329616 3.845427 40 H 6.967688 2.577680 2.610957 5.841068 5.038871 41 H 8.342580 5.199884 2.600285 4.761389 5.381758 42 H 5.779091 3.061110 5.740834 4.828975 2.128820 43 H 2.450408 6.817387 11.099678 6.078637 6.606061 44 H 7.964710 6.109334 6.631962 4.580191 3.127813 45 H 4.438817 8.710473 12.647575 6.962371 8.003460 46 H 4.889416 7.374984 10.038079 3.826196 5.937486 47 H 6.784664 10.855183 14.479830 8.410894 9.674464 48 H 7.108078 9.837842 12.283712 6.091261 8.071328 6 7 8 9 10 6 N 0.000000 7 N 5.104964 0.000000 8 N 6.970872 2.256293 0.000000 9 N 7.601955 10.666809 12.781406 0.000000 10 C 3.184657 2.946856 4.379845 10.292570 0.000000 11 C 2.482734 4.440503 5.822305 10.022517 1.556710 12 C 3.554639 2.418411 3.596579 10.350860 1.549808 13 C 4.627165 3.315411 4.120494 11.721551 1.531782 14 C 3.007364 5.365205 6.861731 10.072844 2.546076 15 C 1.296905 4.890321 6.459171 8.860335 2.528240 16 C 5.497483 4.149177 4.282415 12.846142 2.570745 17 C 5.436917 3.606540 4.423730 12.076415 2.544278 18 C 1.375574 5.970549 7.779551 6.859355 4.377109 19 C 6.829025 5.041785 4.730973 14.135631 3.861151 20 C 6.779585 4.593266 4.858940 13.427198 3.839392 21 C 6.049560 2.199276 1.323294 12.319483 3.503778 22 C 2.314555 6.417252 7.936450 7.769042 4.751719 23 C 7.358103 5.203560 4.983423 14.376333 4.327291 24 C 2.448149 6.687518 8.655639 5.391897 5.475670 25 C 6.418379 1.323666 1.353454 11.788906 4.037953 26 C 3.733317 7.895381 9.784683 4.832151 6.775828 27 C 2.826574 6.455501 8.591434 4.833524 5.513336 28 C 4.868613 8.749687 10.721006 3.509418 7.867894 29 C 4.210528 7.470509 9.639947 3.510789 6.805887 30 C 5.062162 8.562521 10.657506 2.592260 7.883806 31 C 6.456929 9.693222 11.805130 1.163344 9.199159 32 H 3.328134 4.927359 5.929440 10.929391 2.141563 33 H 2.977286 2.713561 4.211251 9.376901 2.164097 34 H 4.001175 3.298365 3.918916 11.010254 2.203104 35 H 2.763272 5.289933 7.046675 9.268740 2.816999 36 H 4.040124 5.459970 6.743900 11.022166 2.761753 37 H 3.258588 6.375181 7.826906 10.150426 3.496817 38 H 3.742253 1.949075 4.035387 9.586992 1.929452 39 H 5.193517 3.515921 4.763884 11.349276 2.706633 40 H 7.573935 5.863249 5.254915 14.993746 4.724983 41 H 7.515808 5.186994 5.468318 13.816279 4.711009 42 H 6.385438 3.226870 2.153216 12.933362 3.902350 43 H 3.358135 7.252282 8.676467 7.738993 5.765246 44 H 7.131866 2.102392 2.148865 11.974944 4.872690 45 H 4.091881 8.327679 10.069386 5.636380 7.080543 46 H 2.450154 5.677999 7.867675 5.655430 4.715871 47 H 5.835724 9.716238 11.629918 3.489120 8.855717 48 H 4.844797 7.588946 9.807453 3.491550 7.127332 11 12 13 14 15 11 C 0.000000 12 C 2.546897 0.000000 13 C 2.519737 2.521671 0.000000 14 C 1.529604 3.904297 3.063929 0.000000 15 C 1.502463 2.886526 3.852718 2.488643 0.000000 16 C 3.166302 3.069512 1.395098 3.839764 4.485580 17 C 3.555179 3.639916 1.395900 3.604766 4.886925 18 C 3.664421 4.387561 5.856582 4.278785 2.216912 19 C 4.447126 4.371715 2.449768 4.862189 5.827080 20 C 4.735226 4.796816 2.440064 4.670537 6.147713 21 C 4.800015 2.524299 3.396354 5.988257 5.394756 22 C 3.912630 4.495680 6.150959 4.780561 2.437246 23 C 5.072480 5.066464 2.795643 5.187233 6.519179 24 C 4.922888 5.504300 6.975633 5.319759 3.577178 25 C 5.568871 3.464098 4.005425 6.467651 6.133069 26 C 6.152397 6.663832 8.283274 6.581158 4.721545 27 C 5.197105 5.726257 6.958792 5.371141 4.113260 28 C 7.342052 7.785413 9.375533 7.654685 5.969348 29 C 6.558502 6.996614 8.223208 6.637623 5.498809 30 C 7.519477 7.933252 9.352205 7.682193 6.297054 31 C 8.892798 9.254196 10.645295 8.985995 7.707546 32 H 1.094967 2.810061 2.633966 2.156156 2.114537 33 H 2.844763 1.092541 3.455461 4.182566 2.613687 34 H 2.743745 1.088853 2.864503 4.219409 3.065469 35 H 2.162627 4.181476 3.527403 1.090963 2.736376 36 H 2.169345 4.236046 2.690351 1.093232 3.441613 37 H 2.165337 4.704270 4.009600 1.093120 2.734047 38 H 3.224363 2.415202 2.707170 3.781612 3.727300 39 H 3.736336 3.885591 2.130298 3.598839 4.901783 40 H 5.165260 5.049849 3.426921 5.650946 6.478199 41 H 5.617039 5.710519 3.426500 5.371447 7.002530 42 H 4.962735 2.862833 3.701427 6.232801 5.559181 43 H 4.949662 5.356958 7.149736 5.830191 3.498365 44 H 6.419024 4.446746 4.798556 7.181783 6.977083 45 H 6.338243 6.860110 8.567826 6.877868 4.848651 46 H 4.541739 5.103445 6.095249 4.624251 3.704688 47 H 8.284103 8.702008 10.369454 8.625303 6.868145 48 H 7.023671 7.418539 8.460573 6.975765 6.132904 16 17 18 19 20 16 C 0.000000 17 C 2.374099 0.000000 18 C 6.614990 6.748317 0.000000 19 C 1.385736 2.785925 7.978291 0.000000 20 C 2.761390 1.391822 8.093043 2.428135 0.000000 21 C 3.424893 4.094067 6.824474 4.135086 4.713427 22 C 6.643164 7.240420 1.373265 8.005180 8.519782 23 C 2.370487 2.387952 8.609923 1.388761 1.387938 24 C 7.873174 7.704843 1.467751 9.225493 9.081039 25 C 4.593191 4.091595 7.267248 5.190944 4.739882 26 C 9.100820 9.072909 2.508371 10.467891 10.445697 27 C 8.040560 7.451646 2.477613 9.339540 8.827850 28 C 10.285113 10.051896 3.777588 11.642359 11.435157 29 C 9.355736 8.609507 3.757640 10.634612 9.971622 30 C 10.402812 9.848357 4.267135 11.721669 11.224094 31 C 11.741655 11.056745 5.696024 13.043744 12.419768 32 H 2.755721 3.846880 4.315858 3.986664 4.819417 33 H 4.123061 4.470291 3.593522 5.447649 5.720744 34 H 2.912104 4.167502 4.690198 4.194197 5.163494 35 H 4.562638 3.808857 4.072677 5.585007 4.970716 36 H 3.379271 2.975553 5.340176 4.164672 3.829899 37 H 4.564314 4.608221 4.328724 5.531597 5.565331 38 H 3.983517 2.875948 4.850057 5.032572 4.187744 39 H 3.354214 1.084376 6.520480 3.870238 2.149964 40 H 2.154430 3.869706 8.646045 1.083827 3.414321 41 H 3.845876 2.167107 8.854765 3.403863 1.084584 42 H 3.327508 4.589055 7.092261 3.962268 5.087394 43 H 7.561328 8.276525 2.218995 8.914883 9.544376 44 H 5.475016 4.618113 7.984716 5.951883 5.153200 45 H 9.242857 9.482368 2.740822 10.614620 10.831148 46 H 7.258461 6.476104 2.663850 8.511899 7.841197 47 H 11.228363 11.090345 4.656057 12.595117 12.472726 48 H 9.680907 8.677131 4.627434 10.901697 10.002397 21 22 23 24 25 21 C 0.000000 22 C 6.845535 0.000000 23 C 4.708858 8.830137 0.000000 24 C 7.836451 2.536892 9.740438 0.000000 25 C 2.088159 7.645300 5.232305 7.978641 0.000000 26 C 8.940587 3.032643 11.055107 1.403299 9.155723 27 C 7.943092 3.766728 9.661685 1.403331 7.728244 28 C 9.980885 4.413878 12.143004 2.424896 9.983008 29 C 9.094811 4.950230 10.883526 2.425364 8.686822 30 C 10.053284 5.213509 12.068603 2.799639 9.772604 31 C 11.285127 6.618712 13.327614 4.228555 10.853807 32 H 4.794393 4.234465 4.850002 5.688995 5.922803 33 H 3.251151 3.770474 6.103749 4.602311 3.888037 34 H 2.647990 4.479935 5.147345 5.952789 4.132167 35 H 6.299359 4.867516 5.728077 4.862100 6.448682 36 H 5.959540 5.803033 4.328337 6.375481 6.412541 37 H 6.873287 4.699087 5.950341 5.378166 7.495141 38 H 3.671242 5.577947 5.082683 5.520981 3.132053 39 H 4.562579 7.203841 3.375855 7.304740 4.121531 40 H 4.621101 8.523847 2.163769 9.958272 5.920835 41 H 5.527738 9.386796 2.146208 9.743175 5.221611 42 H 1.080756 6.911515 4.794431 8.223352 3.148107 43 H 7.576559 1.081137 9.802518 2.945830 8.439322 44 H 3.133260 8.476125 5.781951 8.559000 1.081118 45 H 9.131108 2.742728 11.319949 2.164016 9.571161 46 H 7.276313 4.025264 8.738316 2.147488 6.951475 47 H 10.869484 5.080497 13.144466 3.409945 10.930981 48 H 9.388308 5.891413 11.017255 3.410621 8.749007 26 27 28 29 30 26 C 0.000000 27 C 2.417720 0.000000 28 C 1.385845 2.792114 0.000000 29 C 2.792339 1.386390 2.430062 0.000000 30 C 2.411931 2.411633 1.403086 1.402254 0.000000 31 C 3.717541 3.718221 2.451705 2.452243 1.428917 32 H 6.811056 6.132281 8.076741 7.510652 8.385599 33 H 5.712831 4.864348 6.800034 6.102090 6.969899 34 H 7.001736 6.388689 8.217186 7.699874 8.527770 35 H 6.181129 4.664210 7.119950 5.844426 6.978467 36 H 7.658457 6.342642 8.713080 7.576361 8.680266 37 H 6.512475 5.588729 7.611416 6.833372 7.754439 38 H 6.864161 5.134403 7.706086 6.207710 7.423567 39 H 8.699892 6.872270 9.569783 7.936268 9.233474 40 H 11.144172 10.179401 12.368000 11.502427 12.535404 41 H 11.130553 9.358717 12.044607 10.420847 11.724864 42 H 9.262812 8.491780 10.385758 9.702085 10.588070 43 H 2.931186 4.308922 4.262512 5.310471 5.293463 44 H 9.738553 8.157625 10.457044 8.996608 10.119867 45 H 1.085409 3.406475 2.134185 3.877604 3.390689 46 H 3.395930 1.084814 3.876821 2.150199 3.399906 47 H 2.149971 3.877324 1.085245 3.411953 2.159027 48 H 3.877643 2.150798 3.412036 1.085328 2.158127 31 32 33 34 35 31 C 0.000000 32 H 9.784580 0.000000 33 H 8.282890 3.306930 0.000000 34 H 9.889222 2.581553 1.778746 0.000000 35 H 8.218564 3.061823 4.276519 4.722465 0.000000 36 H 9.955662 2.503357 4.739040 4.525059 1.775918 37 H 9.061643 2.485723 4.902677 4.856123 1.774486 38 H 8.586669 4.032740 2.557625 3.471898 3.480217 39 H 10.372868 4.297442 4.508057 4.626111 3.480968 40 H 13.884397 4.521668 6.126674 4.666759 6.467908 41 H 12.854967 5.796075 6.572899 6.167836 5.525369 42 H 11.868176 4.720256 3.647116 2.546806 6.704381 43 H 6.627843 5.173555 4.587975 5.245976 5.929997 44 H 11.105938 6.856378 4.776987 5.183644 7.045224 45 H 4.583699 6.843743 5.937344 7.033093 6.636995 46 H 4.599360 5.558657 4.355850 5.870738 3.826402 47 H 2.672380 8.958599 7.701134 9.067419 8.134163 48 H 2.673266 8.039095 6.581795 8.221847 6.073334 36 37 38 39 40 36 H 0.000000 37 H 1.774752 0.000000 38 H 3.977075 4.818031 0.000000 39 H 3.110345 4.654834 2.407073 0.000000 40 H 4.982152 6.195605 6.008445 4.953985 0.000000 41 H 4.491854 6.262230 4.742725 2.502711 4.302335 42 H 6.191878 7.010805 4.495255 5.227133 4.211004 43 H 6.849341 5.676230 6.555344 8.259194 9.367855 44 H 7.088570 8.241525 3.651667 4.481051 6.712681 45 H 7.964834 6.707859 7.406059 9.220599 11.203512 46 H 5.517907 4.993770 4.204324 5.842099 9.402517 47 H 9.696971 8.517495 8.745024 10.633258 13.284526 48 H 7.825952 7.257259 6.285727 7.898633 11.826056 41 42 43 44 45 41 H 0.000000 42 H 5.991090 0.000000 43 H 10.429864 7.576974 0.000000 44 H 5.430090 4.164975 9.272600 0.000000 45 H 11.587723 9.332428 2.288613 10.236492 0.000000 46 H 8.327970 7.888202 4.773012 7.352530 4.297849 47 H 13.102480 11.229816 4.721578 11.414118 2.461108 48 H 10.345643 10.085592 6.329667 8.937154 4.962875 46 47 48 46 H 0.000000 47 H 4.962050 0.000000 48 H 2.486504 4.306011 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864119 0.0630139 0.0602830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.3993877493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.3450743563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.000234 0.000186 0.000357 Rot= 1.000000 0.000010 -0.000037 -0.000007 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3539. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1332 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1460 486. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857263 A.U. after 8 cycles NFock= 8 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 -0.000025309 -0.000004477 -0.000035567 2 9 0.000028283 -0.000029581 0.000013571 3 9 0.000047242 0.000014056 0.000023961 4 8 0.000001362 -0.000053095 0.000060395 5 7 -0.000019424 -0.000126103 0.000051045 6 7 -0.000012347 -0.000081318 0.000091383 7 7 -0.000139190 0.000059848 0.000017203 8 7 0.000213331 -0.000117452 -0.000054531 9 7 -0.000068304 -0.000022225 0.000028653 10 6 -0.000001709 0.000007334 0.000012601 11 6 0.000003327 0.000087283 -0.000103393 12 6 0.000038267 0.000028353 0.000008039 13 6 -0.000018247 0.000061100 -0.000019781 14 6 -0.000008624 -0.000051325 -0.000044841 15 6 0.000009501 0.000040323 0.000039414 16 6 -0.000017095 0.000016499 0.000019822 17 6 0.000005951 0.000004947 0.000010761 18 6 -0.000046552 0.000045819 -0.000005098 19 6 0.000036248 0.000010119 0.000008952 20 6 -0.000017465 -0.000022996 0.000029369 21 6 -0.000014355 -0.000050195 0.000105551 22 6 0.000060805 -0.000005648 0.000003834 23 6 -0.000057921 -0.000013862 -0.000067042 24 6 0.000051326 -0.000030153 0.000005239 25 6 -0.000049134 0.000181580 -0.000133535 26 6 0.000010819 0.000036747 -0.000051176 27 6 0.000001016 0.000014534 -0.000044587 28 6 -0.000090750 -0.000021739 0.000004944 29 6 0.000004630 -0.000032486 0.000086480 30 6 0.000006094 0.000012805 -0.000037700 31 6 0.000096676 0.000033797 -0.000043330 32 1 -0.000028289 -0.000034741 0.000043479 33 1 0.000006183 0.000003197 -0.000000282 34 1 -0.000028737 -0.000017313 -0.000018888 35 1 -0.000002506 0.000012601 0.000027613 36 1 0.000006738 -0.000009637 -0.000000853 37 1 0.000004094 -0.000002707 -0.000011399 38 1 -0.000000588 0.000042962 -0.000051169 39 1 0.000027948 0.000011899 0.000019314 40 1 -0.000002598 0.000000133 -0.000004439 41 1 -0.000006961 0.000002036 0.000005282 42 1 -0.000019056 -0.000012483 0.000018742 43 1 0.000013626 -0.000002243 -0.000008575 44 1 0.000000107 0.000016677 -0.000016108 45 1 -0.000007516 -0.000009809 0.000024453 46 1 -0.000016535 -0.000006170 0.000011622 47 1 0.000017242 0.000004811 -0.000006655 48 1 0.000008398 0.000008298 -0.000012772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213331 RMS 0.000046901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192488 RMS 0.000031155 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= -4.13D-06 DEPred=-5.57D-06 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 4.2426D-01 6.8462D-02 Trust test= 7.40D-01 RLast= 2.28D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00341 0.00402 0.00659 0.00713 0.00968 Eigenvalues --- 0.01018 0.01187 0.01307 0.01494 0.01687 Eigenvalues --- 0.01694 0.01702 0.01773 0.01798 0.01847 Eigenvalues --- 0.01981 0.02055 0.02062 0.02124 0.02131 Eigenvalues --- 0.02165 0.02167 0.02171 0.02172 0.02190 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02260 0.02343 0.02427 0.02497 Eigenvalues --- 0.02553 0.02579 0.02648 0.03981 0.04852 Eigenvalues --- 0.05060 0.05423 0.05499 0.05642 0.05685 Eigenvalues --- 0.05958 0.06404 0.07392 0.09099 0.12660 Eigenvalues --- 0.13735 0.15915 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16024 0.16167 0.16840 Eigenvalues --- 0.17109 0.18650 0.20034 0.21719 0.22180 Eigenvalues --- 0.22493 0.22647 0.23242 0.23574 0.23782 Eigenvalues --- 0.24001 0.24437 0.24574 0.24838 0.24971 Eigenvalues --- 0.24998 0.24999 0.25000 0.25115 0.26117 Eigenvalues --- 0.27162 0.27493 0.28720 0.29251 0.29342 Eigenvalues --- 0.29856 0.32006 0.32692 0.32971 0.34325 Eigenvalues --- 0.34446 0.34468 0.34497 0.34760 0.35254 Eigenvalues --- 0.35328 0.35346 0.35368 0.35399 0.35445 Eigenvalues --- 0.35547 0.35726 0.35877 0.35883 0.35961 Eigenvalues --- 0.36116 0.39163 0.40994 0.41529 0.42219 Eigenvalues --- 0.42802 0.42910 0.43950 0.45226 0.45617 Eigenvalues --- 0.46398 0.46641 0.47159 0.47397 0.47449 Eigenvalues --- 0.47632 0.47896 0.48062 0.49151 0.51640 Eigenvalues --- 0.52602 0.52868 0.54995 0.56166 0.59802 Eigenvalues --- 0.61599 0.64859 1.25734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.97885427D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71729 0.22078 0.15632 -0.05910 -0.03924 RFO-DIIS coefs: 0.00395 Iteration 1 RMS(Cart)= 0.00340085 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30710 -0.00001 -0.00009 0.00008 -0.00001 3.30709 R2 3.23737 0.00006 -0.00010 0.00037 0.00027 3.23764 R3 2.55940 0.00002 -0.00008 0.00019 0.00011 2.55951 R4 2.53604 -0.00005 0.00012 -0.00029 -0.00018 2.53587 R5 2.66124 -0.00001 0.00005 -0.00016 -0.00010 2.66114 R6 1.84530 0.00005 -0.00000 0.00005 0.00005 1.84536 R7 2.55230 0.00014 -0.00011 0.00031 0.00021 2.55250 R8 2.72940 -0.00002 0.00008 -0.00019 -0.00011 2.72929 R9 2.53481 -0.00005 -0.00001 -0.00002 -0.00003 2.53478 R10 2.45079 -0.00007 0.00008 -0.00027 -0.00019 2.45061 R11 2.59946 -0.00004 -0.00001 -0.00015 -0.00016 2.59930 R12 2.50137 -0.00001 0.00002 -0.00002 -0.00000 2.50137 R13 2.50066 0.00003 0.00001 -0.00008 -0.00007 2.50060 R14 2.55766 -0.00005 0.00000 -0.00015 -0.00014 2.55751 R15 2.19840 -0.00008 0.00002 -0.00011 -0.00009 2.19831 R16 2.94176 0.00000 -0.00015 0.00008 -0.00007 2.94169 R17 2.92871 -0.00005 0.00002 -0.00027 -0.00025 2.92846 R18 2.89465 -0.00004 0.00010 -0.00036 -0.00026 2.89438 R19 2.89053 0.00005 -0.00003 0.00016 0.00013 2.89066 R20 2.83924 0.00004 -0.00004 0.00015 0.00011 2.83935 R21 2.06919 0.00006 -0.00004 0.00027 0.00023 2.06942 R22 2.06460 0.00001 -0.00000 0.00003 0.00003 2.06463 R23 2.05763 -0.00000 -0.00002 0.00008 0.00006 2.05769 R24 2.63635 -0.00001 0.00011 -0.00022 -0.00011 2.63624 R25 2.63787 -0.00004 -0.00001 -0.00015 -0.00016 2.63771 R26 2.06162 -0.00002 0.00004 -0.00010 -0.00007 2.06155 R27 2.06591 -0.00001 -0.00001 0.00003 0.00001 2.06592 R28 2.06570 0.00000 0.00000 0.00001 0.00002 2.06571 R29 2.61866 -0.00001 0.00003 -0.00007 -0.00004 2.61862 R30 2.63016 0.00002 0.00002 0.00002 0.00004 2.63020 R31 2.04917 0.00001 -0.00001 0.00004 0.00003 2.04921 R32 2.59509 -0.00002 0.00003 -0.00006 -0.00002 2.59507 R33 2.77365 0.00002 -0.00003 0.00005 0.00003 2.77367 R34 2.62438 0.00002 -0.00005 0.00011 0.00005 2.62443 R35 2.04814 -0.00000 -0.00000 -0.00002 -0.00002 2.04812 R36 2.62282 -0.00002 -0.00004 -0.00001 -0.00004 2.62278 R37 2.04957 -0.00000 -0.00001 -0.00001 -0.00002 2.04955 R38 2.04233 0.00003 -0.00003 0.00011 0.00008 2.04242 R39 2.04305 0.00000 -0.00001 -0.00000 -0.00001 2.04304 R40 2.65185 -0.00004 0.00004 -0.00019 -0.00015 2.65170 R41 2.65191 0.00000 -0.00005 -0.00004 -0.00008 2.65183 R42 2.04302 0.00002 -0.00003 0.00009 0.00006 2.04308 R43 2.61887 -0.00003 0.00003 -0.00009 -0.00006 2.61881 R44 2.05113 0.00003 -0.00003 0.00014 0.00011 2.05123 R45 2.61990 -0.00001 0.00003 -0.00001 0.00002 2.61992 R46 2.05000 0.00001 0.00000 0.00005 0.00005 2.05005 R47 2.65145 0.00000 -0.00001 -0.00005 -0.00007 2.65138 R48 2.05082 0.00001 -0.00001 0.00005 0.00004 2.05085 R49 2.64988 -0.00003 0.00001 -0.00012 -0.00011 2.64976 R50 2.05097 0.00001 -0.00002 0.00006 0.00004 2.05101 R51 2.70026 0.00003 -0.00001 0.00016 0.00015 2.70041 A1 1.56123 0.00001 -0.00001 0.00004 0.00003 1.56127 A2 1.86063 0.00008 -0.00024 0.00067 0.00043 1.86106 A3 2.09076 0.00009 -0.00003 0.00022 0.00019 2.09095 A4 1.91228 -0.00005 0.00005 -0.00019 -0.00014 1.91214 A5 2.26760 -0.00004 -0.00007 0.00006 -0.00001 2.26760 A6 1.95596 0.00007 -0.00012 0.00039 0.00027 1.95623 A7 1.79019 0.00012 -0.00025 0.00071 0.00046 1.79064 A8 1.78958 0.00019 -0.00038 0.00110 0.00072 1.79031 A9 1.87924 -0.00001 -0.00021 0.00029 0.00009 1.87933 A10 1.90061 0.00002 -0.00020 0.00041 0.00022 1.90083 A11 1.93617 0.00001 -0.00006 0.00025 0.00020 1.93636 A12 1.92232 0.00000 -0.00005 0.00006 0.00001 1.92232 A13 1.90834 0.00001 0.00031 -0.00045 -0.00014 1.90820 A14 1.91688 -0.00003 0.00019 -0.00054 -0.00036 1.91652 A15 1.94020 0.00002 0.00007 0.00001 0.00008 1.94028 A16 1.94532 0.00000 -0.00016 0.00020 0.00005 1.94536 A17 1.85748 -0.00001 0.00007 -0.00011 -0.00004 1.85743 A18 1.92548 -0.00001 -0.00007 0.00009 0.00002 1.92549 A19 1.90867 0.00000 0.00008 0.00000 0.00009 1.90875 A20 1.88437 -0.00001 0.00001 -0.00021 -0.00020 1.88417 A21 1.91794 -0.00000 -0.00007 0.00002 -0.00005 1.91789 A22 1.90194 0.00002 -0.00001 0.00031 0.00030 1.90225 A23 1.88327 -0.00002 -0.00002 -0.00012 -0.00014 1.88312 A24 1.89780 -0.00000 0.00003 -0.00007 -0.00004 1.89777 A25 1.95536 -0.00001 0.00010 -0.00041 -0.00030 1.95506 A26 1.90690 0.00001 -0.00004 0.00029 0.00025 1.90714 A27 2.14350 -0.00003 0.00017 -0.00046 -0.00029 2.14321 A28 2.10530 0.00000 -0.00011 0.00024 0.00012 2.10542 A29 2.03436 0.00003 -0.00006 0.00022 0.00017 2.03452 A30 1.92164 -0.00004 0.00013 -0.00061 -0.00048 1.92117 A31 1.92858 0.00002 -0.00000 0.00014 0.00014 1.92872 A32 1.92315 0.00002 -0.00002 0.00018 0.00016 1.92332 A33 1.89883 0.00001 -0.00005 0.00017 0.00012 1.89896 A34 1.89673 0.00001 -0.00005 0.00005 0.00000 1.89673 A35 1.89426 -0.00001 -0.00002 0.00008 0.00006 1.89431 A36 1.98378 -0.00004 0.00008 -0.00022 -0.00015 1.98364 A37 2.12100 0.00007 -0.00011 0.00045 0.00034 2.12134 A38 2.17832 -0.00003 0.00004 -0.00022 -0.00019 2.17814 A39 2.08188 -0.00001 0.00014 -0.00029 -0.00015 2.08172 A40 2.04556 0.00003 -0.00013 0.00039 0.00026 2.04582 A41 2.15571 -0.00002 -0.00000 -0.00010 -0.00010 2.15561 A42 2.13207 -0.00001 0.00005 -0.00015 -0.00010 2.13197 A43 2.05669 -0.00003 0.00013 -0.00040 -0.00027 2.05641 A44 2.09441 0.00004 -0.00018 0.00055 0.00037 2.09478 A45 2.00200 -0.00001 0.00004 -0.00009 -0.00006 2.00195 A46 2.07391 -0.00001 -0.00001 -0.00014 -0.00015 2.07376 A47 2.20717 0.00002 -0.00003 0.00024 0.00021 2.20738 A48 2.04873 0.00001 -0.00001 0.00007 0.00006 2.04879 A49 2.11168 0.00000 -0.00002 0.00006 0.00003 2.11171 A50 2.12278 -0.00001 0.00003 -0.00013 -0.00009 2.12268 A51 2.06682 0.00000 -0.00003 0.00009 0.00006 2.06688 A52 2.12267 0.00001 -0.00004 0.00010 0.00006 2.12273 A53 2.09370 -0.00001 0.00007 -0.00019 -0.00012 2.09358 A54 1.92762 -0.00008 0.00019 -0.00052 -0.00033 1.92729 A55 2.14079 0.00005 -0.00004 0.00028 0.00025 2.14104 A56 2.21474 0.00003 -0.00016 0.00024 0.00009 2.21483 A57 1.92178 -0.00004 0.00001 -0.00011 -0.00010 1.92168 A58 2.10962 0.00003 -0.00008 0.00026 0.00018 2.10980 A59 2.25171 0.00000 0.00008 -0.00015 -0.00007 2.25163 A60 2.06900 -0.00001 -0.00002 0.00001 -0.00001 2.06899 A61 2.08551 0.00001 -0.00003 0.00013 0.00010 2.08561 A62 2.12868 -0.00001 0.00005 -0.00013 -0.00008 2.12859 A63 2.12514 0.00001 0.00003 0.00012 0.00015 2.12529 A64 2.08188 -0.00001 -0.00000 -0.00013 -0.00013 2.08175 A65 2.07616 0.00000 -0.00003 0.00001 -0.00002 2.07615 A66 2.00487 -0.00018 0.00039 -0.00110 -0.00071 2.00416 A67 2.12210 0.00009 -0.00019 0.00056 0.00037 2.12247 A68 2.15619 0.00009 -0.00020 0.00054 0.00034 2.15653 A69 2.10797 0.00000 0.00001 -0.00000 0.00001 2.10798 A70 2.09912 -0.00001 0.00003 -0.00013 -0.00010 2.09902 A71 2.07601 0.00001 -0.00005 0.00013 0.00009 2.07610 A72 2.10792 -0.00002 0.00005 -0.00016 -0.00011 2.10781 A73 2.07298 -0.00001 0.00006 -0.00026 -0.00021 2.07277 A74 2.10227 0.00003 -0.00011 0.00043 0.00032 2.10260 A75 2.08957 0.00002 -0.00002 0.00019 0.00016 2.08973 A76 2.10212 0.00000 -0.00003 0.00015 0.00011 2.10223 A77 2.09148 -0.00003 0.00006 -0.00033 -0.00027 2.09120 A78 2.08950 0.00003 -0.00005 0.00029 0.00025 2.08975 A79 2.10256 -0.00000 -0.00002 0.00003 0.00001 2.10257 A80 2.09112 -0.00002 0.00006 -0.00032 -0.00026 2.09086 A81 2.09520 -0.00004 0.00004 -0.00033 -0.00029 2.09491 A82 2.09310 0.00002 0.00000 0.00011 0.00011 2.09322 A83 2.09488 0.00002 -0.00004 0.00021 0.00018 2.09505 A84 3.14107 0.00000 -0.00002 0.00036 0.00035 3.14142 A85 3.14100 0.00000 -0.00002 0.00016 0.00014 3.14114 D1 0.00494 0.00001 0.00013 0.00036 0.00049 0.00542 D2 -3.12387 0.00000 -0.00008 0.00029 0.00021 -3.12366 D3 -0.00456 -0.00000 -0.00029 0.00025 -0.00004 -0.00460 D4 3.12499 -0.00000 -0.00012 0.00006 -0.00006 3.12493 D5 -2.84604 -0.00001 0.00046 -0.00165 -0.00119 -2.84723 D6 -0.76197 -0.00000 0.00018 -0.00118 -0.00101 -0.76297 D7 1.34964 -0.00003 0.00024 -0.00143 -0.00119 1.34845 D8 3.00265 0.00001 0.00015 0.00034 0.00048 3.00313 D9 0.01421 0.00001 0.00042 -0.00018 0.00024 0.01446 D10 -1.01677 -0.00000 0.00065 0.00009 0.00074 -1.01603 D11 1.06108 0.00001 0.00065 0.00021 0.00085 1.06193 D12 3.12976 0.00003 0.00058 0.00065 0.00124 3.13100 D13 1.93626 0.00000 0.00032 0.00071 0.00103 1.93729 D14 -2.26907 0.00001 0.00032 0.00083 0.00114 -2.26793 D15 -0.20039 0.00003 0.00025 0.00127 0.00152 -0.19886 D16 -0.02164 -0.00001 -0.00047 0.00028 -0.00019 -0.02183 D17 3.12762 -0.00000 -0.00008 -0.00022 -0.00030 3.12733 D18 -2.98973 -0.00002 -0.00016 -0.00032 -0.00048 -2.99021 D19 0.15954 -0.00001 0.00023 -0.00082 -0.00059 0.15895 D20 -0.00380 -0.00002 0.00007 -0.00086 -0.00079 -0.00458 D21 3.12452 -0.00001 0.00028 -0.00078 -0.00050 3.12402 D22 0.00015 0.00002 -0.00031 0.00107 0.00076 0.00092 D23 -3.12667 0.00001 -0.00007 0.00033 0.00026 -3.12641 D24 -0.00263 -0.00001 -0.00026 0.00005 -0.00022 -0.00284 D25 3.13151 -0.00000 -0.00011 -0.00001 -0.00012 3.13139 D26 0.01849 0.00001 0.00028 -0.00022 0.00006 0.01854 D27 -3.13119 -0.00000 -0.00013 0.00030 0.00018 -3.13101 D28 -0.00978 0.00000 0.00000 0.00011 0.00011 -0.00967 D29 3.13944 -0.00000 -0.00016 0.00017 0.00001 3.13944 D30 -0.92778 0.00001 0.00270 0.00016 0.00286 -0.92492 D31 1.22818 0.00002 0.00254 0.00043 0.00297 1.23115 D32 -3.00462 0.00000 0.00251 0.00022 0.00273 -3.00189 D33 -2.99798 -0.00001 0.00309 -0.00055 0.00254 -2.99544 D34 -0.84202 -0.00000 0.00293 -0.00028 0.00265 -0.83936 D35 1.20836 -0.00002 0.00290 -0.00048 0.00242 1.21078 D36 1.17732 0.00002 0.00269 0.00038 0.00306 1.18039 D37 -2.94990 0.00003 0.00253 0.00065 0.00318 -2.94672 D38 -0.89952 0.00002 0.00250 0.00044 0.00294 -0.89658 D39 1.23899 0.00004 0.00122 0.00026 0.00148 1.24046 D40 -0.84140 0.00001 0.00126 -0.00009 0.00116 -0.84024 D41 -2.95085 0.00000 0.00122 -0.00015 0.00107 -2.94978 D42 -2.98715 0.00004 0.00083 0.00089 0.00172 -2.98543 D43 1.21565 0.00001 0.00086 0.00054 0.00140 1.21705 D44 -0.89380 0.00000 0.00082 0.00049 0.00131 -0.89249 D45 -0.88440 0.00003 0.00130 0.00002 0.00133 -0.88307 D46 -2.96478 0.00001 0.00134 -0.00033 0.00101 -2.96378 D47 1.20895 -0.00000 0.00130 -0.00038 0.00091 1.20987 D48 -3.05000 -0.00002 -0.00096 -0.00032 -0.00128 -3.05127 D49 0.08196 -0.00002 -0.00097 0.00007 -0.00090 0.08106 D50 1.16318 -0.00002 -0.00086 -0.00055 -0.00142 1.16176 D51 -1.98805 -0.00002 -0.00087 -0.00017 -0.00104 -1.98909 D52 -0.94801 -0.00001 -0.00112 0.00000 -0.00112 -0.94913 D53 2.18395 -0.00001 -0.00113 0.00039 -0.00074 2.18321 D54 1.11633 0.00000 -0.00056 0.00039 -0.00017 1.11615 D55 -0.98167 0.00001 -0.00059 0.00049 -0.00011 -0.98177 D56 -3.07494 -0.00000 -0.00055 0.00018 -0.00037 -3.07531 D57 -1.05092 -0.00001 -0.00036 0.00005 -0.00030 -1.05123 D58 3.13427 -0.00001 -0.00039 0.00015 -0.00023 3.13403 D59 1.04100 -0.00002 -0.00035 -0.00015 -0.00050 1.04050 D60 -3.12096 0.00001 -0.00038 0.00025 -0.00013 -3.12109 D61 1.06423 0.00001 -0.00041 0.00035 -0.00006 1.06417 D62 -1.02904 -0.00000 -0.00037 0.00005 -0.00032 -1.02936 D63 1.88650 -0.00002 -0.00025 -0.00128 -0.00153 1.88497 D64 -1.24083 -0.00003 -0.00049 -0.00135 -0.00184 -1.24267 D65 -2.23239 0.00000 -0.00032 -0.00106 -0.00138 -2.23377 D66 0.92347 -0.00001 -0.00056 -0.00113 -0.00169 0.92178 D67 -0.14756 -0.00001 -0.00026 -0.00113 -0.00139 -0.14895 D68 3.00830 -0.00002 -0.00049 -0.00121 -0.00169 3.00660 D69 -0.00508 -0.00001 -0.00012 -0.00005 -0.00017 -0.00525 D70 3.12782 0.00000 -0.00009 0.00041 0.00032 3.12814 D71 -3.13741 -0.00002 -0.00011 -0.00042 -0.00053 -3.13794 D72 -0.00450 -0.00000 -0.00008 0.00003 -0.00004 -0.00455 D73 -3.13002 -0.00001 0.00015 -0.00060 -0.00045 -3.13047 D74 0.01832 -0.00001 0.00019 -0.00061 -0.00042 0.01790 D75 0.00252 -0.00000 0.00014 -0.00024 -0.00010 0.00242 D76 -3.13233 -0.00000 0.00018 -0.00025 -0.00007 -3.13240 D77 3.13602 0.00002 0.00000 0.00058 0.00058 3.13660 D78 -0.00288 0.00002 -0.00001 0.00045 0.00044 -0.00244 D79 0.00294 0.00000 -0.00003 0.00014 0.00011 0.00305 D80 -3.13596 -0.00000 -0.00003 0.00000 -0.00003 -3.13599 D81 0.00084 0.00000 -0.00010 0.00026 0.00016 0.00100 D82 -3.14100 -0.00000 0.00000 -0.00009 -0.00008 -3.14109 D83 3.13554 0.00000 -0.00013 0.00027 0.00013 3.13567 D84 -0.00630 -0.00000 -0.00003 -0.00008 -0.00011 -0.00641 D85 0.00355 -0.00001 0.00040 -0.00078 -0.00039 0.00317 D86 -3.12473 -0.00001 0.00021 -0.00058 -0.00037 -3.12511 D87 3.12905 0.00000 0.00014 0.00002 0.00016 3.12922 D88 0.00077 0.00000 -0.00004 0.00022 0.00018 0.00094 D89 -2.95668 -0.00001 -0.00013 -0.00066 -0.00079 -2.95747 D90 0.18707 -0.00000 -0.00025 -0.00020 -0.00045 0.18662 D91 0.20160 -0.00002 0.00013 -0.00149 -0.00136 0.20024 D92 -2.93784 -0.00001 0.00001 -0.00103 -0.00102 -2.93885 D93 -3.14120 0.00000 -0.00007 0.00025 0.00018 -3.14101 D94 0.00073 -0.00000 0.00008 -0.00011 -0.00004 0.00069 D95 -0.00231 0.00001 -0.00006 0.00038 0.00032 -0.00199 D96 3.13962 0.00000 0.00008 0.00002 0.00010 3.13972 D97 3.13939 -0.00001 0.00013 -0.00044 -0.00032 3.13907 D98 -0.00254 -0.00000 -0.00002 -0.00008 -0.00009 -0.00264 D99 -0.00196 -0.00000 0.00003 -0.00010 -0.00007 -0.00204 D100 3.13929 0.00000 -0.00011 0.00026 0.00015 3.13944 D101 -3.13057 0.00000 -0.00012 0.00033 0.00021 -3.13036 D102 0.02473 0.00000 -0.00011 0.00034 0.00023 0.02496 D103 0.00888 -0.00000 0.00001 -0.00014 -0.00013 0.00875 D104 -3.11901 -0.00000 0.00001 -0.00012 -0.00011 -3.11912 D105 3.13230 -0.00000 0.00012 -0.00036 -0.00024 3.13206 D106 -0.00581 -0.00000 0.00011 -0.00037 -0.00026 -0.00607 D107 -0.00720 0.00000 -0.00000 0.00009 0.00009 -0.00710 D108 3.13787 0.00000 -0.00001 0.00009 0.00008 3.13795 D109 -0.00456 0.00000 -0.00002 0.00011 0.00010 -0.00446 D110 -3.13938 -0.00000 0.00002 -0.00002 -0.00000 -3.13939 D111 3.12350 0.00000 -0.00002 0.00010 0.00008 3.12358 D112 -0.01132 0.00000 0.00002 -0.00004 -0.00002 -0.01134 D113 0.00123 -0.00000 0.00001 -0.00003 -0.00002 0.00121 D114 -3.13822 0.00000 -0.00003 0.00005 0.00002 -3.13820 D115 3.13929 -0.00000 0.00002 -0.00002 -0.00001 3.13929 D116 -0.00016 0.00000 -0.00002 0.00006 0.00004 -0.00012 D117 -0.00154 -0.00000 0.00002 -0.00005 -0.00003 -0.00157 D118 -3.14017 -0.00000 0.00007 -0.00017 -0.00010 -3.14027 D119 3.13332 0.00000 -0.00001 0.00009 0.00008 3.13340 D120 -0.00531 0.00000 0.00003 -0.00003 0.00000 -0.00530 D121 0.00320 -0.00000 -0.00002 0.00001 -0.00001 0.00318 D122 -3.14136 0.00000 -0.00007 0.00013 0.00006 -3.14130 D123 -3.14052 -0.00000 0.00002 -0.00007 -0.00006 -3.14058 D124 -0.00190 0.00000 -0.00003 0.00005 0.00002 -0.00188 Item Value Threshold Converged? Maximum Force 0.000192 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.013272 0.000006 NO RMS Displacement 0.003401 0.000004 NO Predicted change in Energy=-9.886052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754486 -1.652582 2.624221 2 9 0 -3.556245 -0.989053 1.762253 3 9 0 -6.959689 -0.897860 -1.457774 4 8 0 -0.771012 0.260063 -1.218270 5 7 0 -2.120163 1.985310 0.752929 6 7 0 1.552007 -1.075304 0.258608 7 7 0 -1.840321 2.693104 -0.362945 8 7 0 -3.708456 3.485117 0.622467 9 7 0 8.600216 0.961664 -1.731497 10 6 0 -1.494694 -0.222204 -0.110672 11 6 0 -0.876129 -1.590830 0.298561 12 6 0 -1.364889 0.791664 1.054110 13 6 0 -2.971662 -0.419066 -0.465274 14 6 0 -0.803916 -2.543672 -0.895916 15 6 0 0.484915 -1.417796 0.911083 16 6 0 -3.932321 -0.787619 0.476761 17 6 0 -3.421825 -0.221764 -1.771693 18 6 0 2.650037 -0.972331 1.080617 19 6 0 -5.274531 -0.954704 0.175488 20 6 0 -4.758525 -0.379085 -2.126249 21 6 0 -3.241501 2.459440 1.315973 22 6 0 2.404630 -1.248154 2.403311 23 6 0 -5.665066 -0.743093 -1.140355 24 6 0 3.936074 -0.573112 0.496609 25 6 0 -2.821223 3.581302 -0.394980 26 6 0 5.134582 -0.657158 1.221549 27 6 0 3.971378 -0.091196 -0.820860 28 6 0 6.335680 -0.262115 0.654290 29 6 0 5.167409 0.305052 -1.399312 30 6 0 6.357310 0.222992 -0.662052 31 6 0 7.593689 0.629991 -1.251754 32 1 0 -1.538210 -2.014175 1.061221 33 1 0 -0.311783 1.057602 1.172128 34 1 0 -1.740399 0.385924 1.992211 35 1 0 -0.130353 -2.142665 -1.654617 36 1 0 -1.794175 -2.677763 -1.339284 37 1 0 -0.430577 -3.520474 -0.577475 38 1 0 -0.976109 1.211858 -1.293188 39 1 0 -2.690538 0.056756 -2.522397 40 1 0 -5.987450 -1.237179 0.941394 41 1 0 -5.098885 -0.224007 -3.144290 42 1 0 -3.666158 2.037257 2.215727 43 1 0 3.087224 -1.224660 3.241379 44 1 0 -2.887996 4.323777 -1.178026 45 1 0 5.134899 -1.046349 2.234845 46 1 0 3.043458 -0.030761 -1.379603 47 1 0 7.259774 -0.331328 1.219142 48 1 0 5.188629 0.680003 -2.417615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445858 0.000000 3 F 8.760181 4.686184 0.000000 4 O 4.555227 4.266302 6.300625 0.000000 5 N 4.999960 3.453680 6.051520 2.946576 0.000000 6 N 2.562306 5.325657 8.684838 3.059540 4.805886 7 N 5.877174 4.584664 6.348355 2.791897 1.350725 8 N 7.093717 4.619575 5.840240 4.734751 2.188405 9 N 9.346766 12.798090 15.673015 9.411458 11.052002 10 C 3.818957 2.888927 5.668982 1.408215 2.451558 11 C 2.841023 3.112483 6.369821 2.395335 3.813508 12 C 3.596017 2.911093 6.361277 2.408111 1.444278 13 C 4.995069 2.372446 4.137471 2.423031 2.826675 14 C 3.951458 4.130135 6.396712 2.822397 4.996286 15 C 1.750039 4.152022 7.829684 2.987759 4.288657 16 C 5.227418 1.354436 3.594375 3.736930 3.324053 17 C 6.229998 3.618781 3.615541 2.750499 3.597112 18 C 2.537433 6.243624 9.939608 4.302005 5.622262 19 C 6.544644 2.339126 2.347452 4.868255 4.350535 20 C 7.387966 4.115579 2.358201 4.139227 4.565193 21 C 5.881169 3.491466 5.726261 4.166889 1.341349 22 C 1.713283 6.000843 10.135144 5.047303 5.801103 23 C 7.497322 3.596214 1.341923 4.996415 4.857473 24 C 3.976744 7.609842 11.074417 5.078547 6.579455 25 C 7.021026 5.107060 6.190260 3.988960 2.087192 26 C 4.705699 8.713953 12.389838 6.455234 7.735216 27 C 4.965371 8.008978 10.979280 4.771957 6.625372 28 C 6.079783 9.980290 13.477085 7.367782 8.749967 29 C 6.284508 9.368690 12.186752 5.941350 7.782295 30 C 6.760844 10.277396 13.387754 7.150086 8.773567 31 C 8.185844 11.663043 14.634808 8.372944 10.010723 32 H 2.798245 2.369554 6.081441 3.310110 4.053344 33 H 3.254320 3.881182 7.411806 2.561437 2.075237 34 H 3.283199 2.289266 6.386821 3.356001 2.058659 35 H 4.396769 4.974189 6.944647 2.524667 5.176466 36 H 4.822452 3.946664 5.464853 3.113250 5.121315 37 H 3.891561 4.653194 7.091004 3.849542 5.910866 38 H 5.152288 4.564738 6.346749 0.976520 2.468539 39 H 6.424773 4.494596 4.502262 2.329520 3.843489 40 H 6.961190 2.578010 2.610822 5.840986 5.037447 41 H 8.341373 5.199923 2.600194 4.761761 5.379794 42 H 5.772684 3.062071 5.740807 4.830386 2.128985 43 H 2.450647 6.810213 11.096364 6.081024 6.604027 44 H 7.965025 6.108843 6.627401 4.582250 3.128351 45 H 4.439274 8.704172 12.646602 6.964948 8.001435 46 H 4.888794 7.371951 10.040962 3.828940 5.939294 47 H 6.785185 10.849601 14.480330 8.413337 9.673023 48 H 7.107932 9.835134 12.287904 6.093611 8.073080 6 7 8 9 10 6 N 0.000000 7 N 5.108338 0.000000 8 N 6.971535 2.255716 0.000000 9 N 7.601777 10.671252 12.783285 0.000000 10 C 3.185363 2.946544 4.379779 10.292513 0.000000 11 C 2.482580 4.440647 5.821703 10.021850 1.556673 12 C 3.553403 2.418585 3.596291 10.348517 1.549676 13 C 4.627983 3.313005 4.119307 11.722546 1.531643 14 C 3.006560 5.364887 6.862079 10.070912 2.546173 15 C 1.296807 4.891765 6.458035 8.860201 2.528295 16 C 5.496199 4.146928 4.281077 12.845267 2.570369 17 C 5.439637 3.603079 4.422117 12.080214 2.544174 18 C 1.375490 5.973491 7.778765 6.859516 4.377289 19 C 6.828109 5.038870 4.729100 14.135687 3.860778 20 C 6.781967 4.589499 4.856968 13.431656 3.839238 21 C 6.048979 2.199243 1.323258 12.318955 3.503978 22 C 2.314432 6.419135 7.933793 7.769506 4.751570 23 C 7.358913 5.200047 4.981327 14.378940 4.327074 24 C 2.447982 6.691318 8.655860 5.392051 5.475872 25 C 6.421549 1.323666 1.353378 11.793983 4.038213 26 C 3.733222 7.898363 9.783490 4.832358 6.775788 27 C 2.826142 6.460483 8.593780 4.833623 5.513572 28 C 4.868405 8.753003 10.720421 3.509663 7.867752 29 C 4.210133 7.475636 9.642686 3.510790 6.806043 30 C 5.062028 8.566917 10.658851 2.592292 7.883920 31 C 6.456869 9.697781 11.806902 1.163295 9.199295 32 H 3.327928 4.927271 5.928295 10.928979 2.141585 33 H 2.976158 2.714359 4.210979 9.373578 2.163968 34 H 3.997562 3.298458 3.918475 11.005717 2.202796 35 H 2.762249 5.289335 7.046975 9.266369 2.816623 36 H 4.039563 5.459082 6.744925 11.020101 2.762054 37 H 3.257073 6.375104 7.827046 10.147736 3.496975 38 H 3.745738 1.950975 4.037718 9.589615 1.929717 39 H 5.197570 3.512326 4.762350 11.354537 2.706340 40 H 7.572041 5.860640 5.253151 14.992640 4.724603 41 H 7.519228 5.183016 5.466200 13.822705 4.710948 42 H 6.383385 3.226975 2.153268 12.930638 3.902891 43 H 3.357994 7.254014 8.673060 7.739676 5.764993 44 H 7.136359 2.102636 2.149018 11.982869 4.873036 45 H 4.091879 8.329809 10.066722 5.636701 7.080408 46 H 2.449333 5.683689 7.871342 5.655643 4.716107 47 H 5.835643 9.719151 11.628557 3.489252 8.855565 48 H 4.844409 7.594760 9.811671 3.491277 7.127607 11 12 13 14 15 11 C 0.000000 12 C 2.546766 0.000000 13 C 2.519470 2.521133 0.000000 14 C 1.529673 3.904070 3.065701 0.000000 15 C 1.502520 2.885125 3.852239 2.488760 0.000000 16 C 3.164998 3.069068 1.395037 3.841209 4.483050 17 C 3.555399 3.639119 1.395817 3.607172 4.887780 18 C 3.664423 4.385432 5.856567 4.278503 2.216965 19 C 4.445868 4.371165 2.449631 4.864065 5.824669 20 C 4.735085 4.796051 2.439942 4.673124 6.148005 21 C 4.799458 2.524227 3.395799 5.988773 5.392872 22 C 3.912899 4.493381 6.149852 4.781008 2.437382 23 C 5.071790 5.065834 2.795560 5.189664 6.518120 24 C 4.922628 5.502147 6.976085 5.318809 3.577118 25 C 5.569141 3.464513 4.003812 6.468058 6.134112 26 C 6.152422 6.661099 8.283311 6.580908 4.721690 27 C 5.196184 5.724569 6.959866 5.368771 4.112775 28 C 7.341813 7.782613 9.375748 7.653918 5.969337 29 C 6.557553 6.994783 8.224430 6.635161 5.498352 30 C 7.519000 7.931012 9.353110 7.680643 6.296980 31 C 8.892320 9.251987 10.646394 8.984350 7.707527 32 H 1.095090 2.811197 2.632364 2.156372 2.114532 33 H 2.845311 1.092557 3.454936 4.181886 2.613516 34 H 2.742803 1.088884 2.864131 4.219101 3.061743 35 H 2.162316 4.179901 3.529641 1.090927 2.736203 36 H 2.169509 4.236690 2.692968 1.093238 3.441790 37 H 2.165522 4.704205 4.011039 1.093128 2.734078 38 H 3.224704 2.416096 2.706951 3.780407 3.729408 39 H 3.736901 3.884435 2.130069 3.600974 4.903733 40 H 5.163711 5.049454 3.426807 5.652580 6.474956 41 H 5.617215 5.709718 3.426406 5.374272 7.003571 42 H 4.962137 2.862988 3.701839 6.233752 5.556159 43 H 4.949993 5.354533 7.148311 5.830778 3.498513 44 H 6.419540 4.447258 4.796830 7.182259 6.979009 45 H 6.338621 6.857089 8.567407 6.878457 4.848987 46 H 4.540177 5.102241 6.096593 4.620710 3.703680 47 H 8.284125 8.699032 10.369534 8.625024 6.868335 48 H 7.022506 7.417138 8.462265 6.972679 6.132366 16 17 18 19 20 16 C 0.000000 17 C 2.374099 0.000000 18 C 6.612579 6.750299 0.000000 19 C 1.385716 2.785899 7.976111 0.000000 20 C 2.761372 1.391843 8.094611 2.428084 0.000000 21 C 3.424165 4.093293 6.822218 4.134041 4.712481 22 C 6.639325 7.240975 1.373252 8.001176 8.519565 23 C 2.370538 2.387991 8.609657 1.388790 1.387914 24 C 7.871343 7.707614 1.467765 9.224097 9.083671 25 C 4.591508 4.088932 7.269639 5.188400 4.736570 26 C 9.098377 9.075305 2.508418 10.465773 10.447901 27 C 8.039732 7.455238 2.477490 9.339442 8.831654 28 C 10.282972 10.054647 3.777582 11.640701 11.437939 29 C 9.355142 8.613428 3.757515 10.634900 9.976004 30 C 10.401670 9.851933 4.267267 11.721270 11.228008 31 C 11.740797 11.060623 5.696235 13.043748 12.424177 32 H 2.752780 3.845275 4.315928 3.983352 4.817044 33 H 4.122702 4.469364 3.591849 5.447158 5.719866 34 H 2.911755 4.166947 4.685274 4.193787 5.162948 35 H 4.564415 3.812789 4.072070 5.587764 4.975201 36 H 3.382651 2.977944 5.339985 4.168494 3.832832 37 H 4.565318 4.610338 4.328104 5.532994 5.567599 38 H 3.983694 2.875024 4.853305 5.032636 4.187094 39 H 3.354094 1.084394 6.523992 3.870226 2.150223 40 H 2.154424 3.869670 8.642668 1.083817 3.414237 41 H 3.845848 2.167155 8.857518 3.403777 1.084575 42 H 3.327878 4.589378 7.088048 3.962482 5.087704 43 H 7.556992 8.276739 2.218940 8.910191 9.543700 44 H 5.473145 4.615123 7.988745 5.948942 5.149264 45 H 9.239713 9.484188 2.740851 10.611578 10.832554 46 H 7.258128 6.479977 2.663460 8.512398 7.845365 47 H 11.225967 11.092955 4.656152 12.593117 12.475313 48 H 9.681067 8.681608 4.627341 10.902943 10.007619 21 22 23 24 25 21 C 0.000000 22 C 6.841589 0.000000 23 C 4.707805 8.827947 0.000000 24 C 7.834877 2.537029 9.741172 0.000000 25 C 2.088676 7.646150 5.229093 7.982177 0.000000 26 C 8.937609 3.032899 11.055242 1.403219 9.158195 27 C 7.943388 3.766767 9.663751 1.403287 7.733566 28 C 9.978330 4.414125 12.143722 2.424808 9.986075 29 C 9.095270 4.950287 10.886147 2.425258 8.692568 30 C 10.052435 5.213866 12.070610 2.799761 9.777272 31 C 11.284567 6.619160 13.330130 4.228757 10.858853 32 H 4.793676 4.234854 4.847011 5.688870 5.922500 33 H 3.251013 3.769777 6.103090 4.599983 3.888725 34 H 2.647654 4.474425 5.146907 5.948018 4.132469 35 H 6.299446 4.867553 5.732043 4.860771 6.449129 36 H 5.961207 5.803513 4.332010 6.374622 6.412677 37 H 6.873559 4.699672 5.952357 5.376638 7.495580 38 H 3.673715 5.580785 5.082470 5.524403 3.134564 39 H 4.561747 7.205979 3.376035 7.309112 4.118908 40 H 4.620123 8.518470 2.163731 9.955659 5.918500 41 H 5.526727 9.387625 2.146105 9.747231 5.217933 42 H 1.080800 6.905330 4.794712 8.219692 3.148615 43 H 7.571825 1.081131 9.799698 2.945984 8.439794 44 H 3.133807 8.478460 5.778123 8.564570 1.081152 45 H 9.126826 2.742896 11.319151 2.163932 9.572409 46 H 7.277907 4.024995 8.740883 2.147342 6.957798 47 H 10.866210 5.080871 13.144895 3.409912 10.933460 48 H 9.390057 5.891500 11.020857 3.410556 8.755930 26 27 28 29 30 26 C 0.000000 27 C 2.417601 0.000000 28 C 1.385813 2.791989 0.000000 29 C 2.792103 1.386402 2.429776 0.000000 30 C 2.411987 2.411764 1.403051 1.402195 0.000000 31 C 3.717687 3.718457 2.451825 2.452385 1.428997 32 H 6.811267 6.131528 8.076723 7.509885 8.385334 33 H 5.710143 4.861811 6.796953 6.099196 6.966893 34 H 6.996235 6.384779 8.211762 7.695894 8.523178 35 H 6.180501 4.661316 7.118785 5.841471 6.976481 36 H 7.658223 6.340402 8.712304 7.573932 8.678694 37 H 6.511993 5.585373 7.610281 6.829898 7.752167 38 H 6.867144 5.137963 7.708925 6.210989 7.426656 39 H 8.703983 6.877372 9.574217 7.941682 9.238619 40 H 11.140669 10.178265 12.364979 11.501664 12.533804 41 H 11.134272 9.364061 12.049064 10.426968 11.730547 42 H 9.257499 8.490178 10.380846 9.700565 10.585041 43 H 2.931458 4.309090 4.262861 5.310669 5.293952 44 H 9.743174 8.165205 10.462504 9.004926 10.127110 45 H 1.085467 3.406381 2.134257 3.877427 3.390800 46 H 3.395757 1.084841 3.876721 2.150425 3.400130 47 H 2.150026 3.877218 1.085264 3.411637 2.158842 48 H 3.877426 2.150831 3.411731 1.085348 2.157933 31 32 33 34 35 31 C 0.000000 32 H 9.784328 0.000000 33 H 8.279768 3.309416 0.000000 34 H 9.884740 2.582267 1.778941 0.000000 35 H 8.216492 3.061756 4.273770 4.720738 0.000000 36 H 9.953939 2.503655 4.738947 4.526359 1.775970 37 H 9.059242 2.486184 4.902448 4.855808 1.774466 38 H 8.589629 4.033174 2.557911 3.472774 3.478327 39 H 10.378269 4.296386 4.506627 4.625236 3.484974 40 H 13.883212 4.518165 6.126373 4.666489 6.470299 41 H 12.861277 5.793913 6.571935 6.167260 5.530524 42 H 11.865412 4.719656 3.647006 2.546647 6.704717 43 H 6.628439 5.174077 4.587349 5.240262 5.930119 44 H 11.113740 6.856077 4.777866 5.184021 7.046035 45 H 4.583900 6.844302 5.934840 7.027091 6.637221 46 H 4.599733 5.557269 4.353562 5.867542 3.822152 47 H 2.672258 8.958875 7.698040 9.061744 8.133474 48 H 2.673209 8.038113 6.579010 8.218545 6.069694 36 37 38 39 40 36 H 0.000000 37 H 1.774801 0.000000 38 H 3.974985 4.817138 0.000000 39 H 3.111401 4.656901 2.405095 0.000000 40 H 4.986013 6.196713 6.008717 4.953963 0.000000 41 H 4.494449 6.264850 4.741895 2.503141 4.302195 42 H 6.194662 7.011372 4.497792 5.227240 4.211206 43 H 6.849967 5.677088 6.558170 8.261095 9.361613 44 H 7.088301 8.242078 3.654124 4.478146 6.709902 45 H 7.965424 6.708573 7.408842 9.224189 11.198933 46 H 5.514612 4.989030 4.208145 5.847423 9.402115 47 H 9.696664 8.517040 8.747742 10.637595 13.281064 48 H 7.822848 7.252972 6.288975 7.904473 11.826381 41 42 43 44 45 41 H 0.000000 42 H 5.991311 0.000000 43 H 10.430267 7.569692 0.000000 44 H 5.425548 4.165485 9.274673 0.000000 45 H 11.590586 9.325643 2.288641 10.239766 0.000000 46 H 8.333620 7.888095 4.772922 7.361031 4.297648 47 H 13.106774 11.224053 4.722039 11.419004 2.461300 48 H 10.352693 10.085497 6.329917 8.946818 4.962717 46 47 48 46 H 0.000000 47 H 4.961969 0.000000 48 H 2.486848 4.305628 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866588 0.0630090 0.0602801 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.5631297158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.5088085993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000239 -0.000186 0.000513 Rot= 1.000000 0.000034 -0.000011 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3543. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3491 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1352 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857315 A.U. after 8 cycles NFock= 8 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 0.000008711 0.000018351 -0.000009549 2 9 -0.000046448 0.000004091 -0.000005275 3 9 -0.000012480 -0.000004667 -0.000001790 4 8 0.000054760 0.000017333 0.000013431 5 7 -0.000024519 0.000039146 -0.000101311 6 7 -0.000005797 0.000054534 -0.000031082 7 7 0.000074416 -0.000033853 -0.000023636 8 7 -0.000072328 0.000046259 0.000034657 9 7 0.000031399 0.000009937 -0.000001865 10 6 -0.000016167 0.000000796 0.000021529 11 6 -0.000000784 -0.000033827 0.000010193 12 6 0.000036847 0.000036366 0.000015588 13 6 0.000002575 -0.000008916 -0.000050798 14 6 -0.000000282 0.000001361 -0.000007938 15 6 -0.000016893 -0.000050581 0.000034446 16 6 -0.000038935 -0.000031007 0.000032442 17 6 -0.000001498 0.000003477 -0.000003514 18 6 -0.000001370 -0.000035657 0.000001356 19 6 0.000021480 -0.000001989 0.000034042 20 6 -0.000010148 0.000006267 -0.000007119 21 6 0.000019361 0.000028537 0.000003636 22 6 0.000000763 -0.000000461 -0.000007702 23 6 0.000023909 0.000018512 -0.000006517 24 6 -0.000002235 -0.000002908 0.000015262 25 6 0.000003858 -0.000083401 0.000086477 26 6 0.000026492 -0.000005973 0.000032478 27 6 0.000016813 0.000015020 -0.000056537 28 6 0.000013281 -0.000015680 0.000039914 29 6 -0.000020683 0.000008564 -0.000038136 30 6 0.000010540 0.000007721 -0.000003050 31 6 -0.000072109 -0.000019415 -0.000002794 32 1 0.000044660 -0.000000513 -0.000024890 33 1 -0.000010440 0.000012905 0.000018895 34 1 0.000001867 0.000006630 -0.000019290 35 1 -0.000002095 -0.000010155 -0.000010598 36 1 0.000002821 0.000007656 0.000004825 37 1 -0.000007817 0.000009039 0.000003226 38 1 -0.000029602 -0.000013212 0.000024993 39 1 -0.000013843 -0.000002690 -0.000006339 40 1 -0.000006936 -0.000002859 0.000005021 41 1 -0.000000238 0.000002256 -0.000007579 42 1 0.000000971 0.000009410 -0.000007777 43 1 0.000000774 -0.000006226 0.000006954 44 1 0.000003731 -0.000013088 0.000008164 45 1 0.000007785 0.000008960 -0.000010385 46 1 0.000021870 0.000007543 -0.000004121 47 1 -0.000004337 -0.000005927 0.000010506 48 1 -0.000011701 0.000002332 -0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101311 RMS 0.000026081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092140 RMS 0.000021569 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= -5.25D-07 DEPred=-9.89D-07 R= 5.31D-01 Trust test= 5.31D-01 RLast= 1.16D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00360 0.00453 0.00613 0.00661 0.00907 Eigenvalues --- 0.01001 0.01180 0.01313 0.01502 0.01682 Eigenvalues --- 0.01695 0.01715 0.01769 0.01789 0.01872 Eigenvalues --- 0.01991 0.02058 0.02062 0.02124 0.02131 Eigenvalues --- 0.02166 0.02167 0.02171 0.02183 0.02190 Eigenvalues --- 0.02198 0.02202 0.02219 0.02223 0.02241 Eigenvalues --- 0.02248 0.02260 0.02405 0.02435 0.02504 Eigenvalues --- 0.02544 0.02589 0.02692 0.03977 0.04869 Eigenvalues --- 0.05067 0.05467 0.05630 0.05680 0.05748 Eigenvalues --- 0.05965 0.06406 0.07394 0.09130 0.12693 Eigenvalues --- 0.14076 0.15853 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16018 0.16066 0.16189 0.16852 Eigenvalues --- 0.17155 0.18723 0.19897 0.21845 0.22247 Eigenvalues --- 0.22493 0.22688 0.23289 0.23594 0.23864 Eigenvalues --- 0.24129 0.24460 0.24532 0.24907 0.24979 Eigenvalues --- 0.24999 0.25000 0.25095 0.25304 0.27137 Eigenvalues --- 0.27480 0.27703 0.28709 0.29311 0.29451 Eigenvalues --- 0.29950 0.32222 0.32838 0.34189 0.34407 Eigenvalues --- 0.34452 0.34494 0.34600 0.34789 0.35245 Eigenvalues --- 0.35329 0.35345 0.35390 0.35436 0.35484 Eigenvalues --- 0.35560 0.35785 0.35880 0.35892 0.36050 Eigenvalues --- 0.36784 0.39308 0.41129 0.41559 0.42209 Eigenvalues --- 0.42841 0.42941 0.44648 0.45268 0.46108 Eigenvalues --- 0.46418 0.46656 0.47308 0.47368 0.47616 Eigenvalues --- 0.47691 0.47974 0.48968 0.50191 0.52032 Eigenvalues --- 0.52636 0.52966 0.55100 0.56127 0.60159 Eigenvalues --- 0.62202 0.65284 1.25793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.43716319D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19328 0.22904 -0.10015 -0.21643 -0.02954 RFO-DIIS coefs: -0.02961 -0.04659 Iteration 1 RMS(Cart)= 0.00304735 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30709 -0.00001 -0.00028 0.00015 -0.00012 3.30697 R2 3.23764 -0.00001 -0.00005 0.00006 0.00001 3.23764 R3 2.55951 -0.00002 -0.00014 0.00008 -0.00006 2.55946 R4 2.53587 0.00001 0.00019 -0.00015 0.00005 2.53592 R5 2.66114 -0.00001 0.00017 -0.00015 0.00002 2.66116 R6 1.84536 -0.00001 0.00004 -0.00003 0.00001 1.84537 R7 2.55250 -0.00007 -0.00001 -0.00003 -0.00004 2.55246 R8 2.72929 -0.00000 0.00018 -0.00016 0.00001 2.72930 R9 2.53478 0.00003 -0.00013 0.00011 -0.00002 2.53476 R10 2.45061 0.00004 0.00011 -0.00006 0.00005 2.45066 R11 2.59930 0.00002 -0.00009 0.00008 -0.00002 2.59928 R12 2.50137 0.00001 0.00001 -0.00000 0.00001 2.50137 R13 2.50060 -0.00003 0.00010 -0.00011 -0.00000 2.50059 R14 2.55751 0.00001 -0.00007 0.00005 -0.00002 2.55750 R15 2.19831 0.00003 -0.00002 0.00001 -0.00000 2.19831 R16 2.94169 0.00004 -0.00034 0.00035 0.00001 2.94169 R17 2.92846 0.00003 -0.00003 0.00004 0.00001 2.92847 R18 2.89438 0.00009 -0.00024 0.00039 0.00015 2.89453 R19 2.89066 0.00000 -0.00009 0.00014 0.00004 2.89070 R20 2.83935 -0.00000 0.00007 -0.00002 0.00004 2.83939 R21 2.06942 -0.00004 0.00008 -0.00012 -0.00004 2.06938 R22 2.06463 -0.00001 -0.00001 0.00000 -0.00001 2.06463 R23 2.05769 -0.00002 0.00004 -0.00007 -0.00003 2.05766 R24 2.63624 0.00009 0.00001 0.00015 0.00015 2.63639 R25 2.63771 0.00003 -0.00016 0.00015 -0.00001 2.63770 R26 2.06155 0.00000 -0.00003 0.00002 -0.00001 2.06154 R27 2.06592 -0.00001 0.00005 -0.00006 -0.00001 2.06591 R28 2.06571 -0.00001 0.00002 -0.00004 -0.00001 2.06570 R29 2.61862 -0.00002 0.00005 -0.00007 -0.00002 2.61860 R30 2.63020 -0.00000 0.00010 -0.00006 0.00003 2.63024 R31 2.04921 -0.00000 0.00000 -0.00001 -0.00000 2.04920 R32 2.59507 0.00000 0.00005 -0.00004 0.00001 2.59508 R33 2.77367 0.00002 -0.00004 0.00009 0.00005 2.77372 R34 2.62443 0.00001 -0.00006 0.00008 0.00002 2.62445 R35 2.04812 0.00001 -0.00002 0.00003 0.00001 2.04813 R36 2.62278 -0.00001 -0.00009 0.00004 -0.00005 2.62272 R37 2.04955 0.00001 -0.00004 0.00005 0.00001 2.04956 R38 2.04242 -0.00001 0.00001 -0.00002 -0.00001 2.04241 R39 2.04304 0.00001 -0.00003 0.00004 0.00001 2.04305 R40 2.65170 0.00003 -0.00002 0.00005 0.00003 2.65173 R41 2.65183 0.00006 -0.00017 0.00024 0.00007 2.65189 R42 2.04308 -0.00001 0.00001 -0.00002 -0.00001 2.04307 R43 2.61881 -0.00002 0.00003 -0.00008 -0.00005 2.61876 R44 2.05123 -0.00001 0.00001 -0.00002 -0.00000 2.05123 R45 2.61992 -0.00003 0.00010 -0.00012 -0.00002 2.61990 R46 2.05005 -0.00002 0.00004 -0.00006 -0.00002 2.05003 R47 2.65138 0.00004 -0.00009 0.00015 0.00006 2.65144 R48 2.05085 0.00000 -0.00001 0.00003 0.00001 2.05086 R49 2.64976 0.00002 -0.00006 0.00006 0.00000 2.64977 R50 2.05101 0.00001 -0.00003 0.00005 0.00002 2.05103 R51 2.70041 -0.00004 0.00008 -0.00011 -0.00003 2.70038 A1 1.56127 0.00000 0.00004 -0.00000 0.00004 1.56131 A2 1.86106 -0.00007 -0.00015 -0.00011 -0.00027 1.86079 A3 2.09095 -0.00003 0.00016 -0.00012 0.00003 2.09098 A4 1.91214 0.00004 -0.00002 0.00013 0.00010 1.91224 A5 2.26760 -0.00001 -0.00010 0.00003 -0.00007 2.26753 A6 1.95623 -0.00002 -0.00006 0.00007 0.00001 1.95624 A7 1.79064 -0.00008 0.00001 -0.00015 -0.00014 1.79050 A8 1.79031 -0.00008 -0.00007 -0.00001 -0.00008 1.79023 A9 1.87933 -0.00001 -0.00024 -0.00002 -0.00026 1.87907 A10 1.90083 -0.00004 0.00011 -0.00048 -0.00036 1.90046 A11 1.93636 0.00001 0.00007 -0.00009 -0.00002 1.93634 A12 1.92232 0.00004 0.00020 0.00009 0.00030 1.92262 A13 1.90820 -0.00001 0.00002 0.00025 0.00027 1.90847 A14 1.91652 0.00002 -0.00016 0.00024 0.00008 1.91660 A15 1.94028 -0.00001 -0.00017 0.00018 0.00000 1.94028 A16 1.94536 0.00000 0.00012 -0.00010 0.00002 1.94538 A17 1.85743 0.00001 0.00014 0.00005 0.00018 1.85762 A18 1.92549 0.00000 0.00001 -0.00003 -0.00003 1.92546 A19 1.90875 -0.00001 -0.00014 0.00004 -0.00011 1.90865 A20 1.88417 -0.00000 0.00006 -0.00013 -0.00007 1.88410 A21 1.91789 -0.00002 0.00011 -0.00021 -0.00011 1.91778 A22 1.90225 -0.00001 0.00009 -0.00012 -0.00003 1.90222 A23 1.88312 0.00001 -0.00018 0.00013 -0.00005 1.88308 A24 1.89777 0.00001 0.00009 0.00003 0.00012 1.89789 A25 1.95506 0.00001 -0.00018 0.00017 -0.00001 1.95505 A26 1.90714 -0.00001 0.00006 0.00001 0.00007 1.90721 A27 2.14321 0.00007 -0.00029 0.00037 0.00008 2.14329 A28 2.10542 -0.00004 0.00018 -0.00025 -0.00006 2.10536 A29 2.03452 -0.00003 0.00010 -0.00013 -0.00002 2.03450 A30 1.92117 0.00003 0.00002 0.00005 0.00008 1.92124 A31 1.92872 -0.00001 -0.00005 0.00001 -0.00003 1.92868 A32 1.92332 -0.00001 0.00005 -0.00007 -0.00002 1.92330 A33 1.89896 -0.00001 -0.00003 0.00002 -0.00000 1.89895 A34 1.89673 -0.00000 -0.00002 0.00001 -0.00001 1.89672 A35 1.89431 0.00001 0.00002 -0.00003 -0.00001 1.89430 A36 1.98364 0.00000 0.00005 -0.00006 -0.00001 1.98362 A37 2.12134 0.00001 0.00004 0.00008 0.00012 2.12146 A38 2.17814 -0.00002 -0.00009 -0.00001 -0.00011 2.17803 A39 2.08172 0.00005 -0.00010 0.00023 0.00013 2.08186 A40 2.04582 -0.00005 0.00018 -0.00027 -0.00009 2.04573 A41 2.15561 -0.00000 -0.00008 0.00004 -0.00004 2.15557 A42 2.13197 0.00002 -0.00004 0.00008 0.00004 2.13201 A43 2.05641 0.00001 0.00017 -0.00012 0.00005 2.05646 A44 2.09478 -0.00002 -0.00013 0.00004 -0.00009 2.09470 A45 2.00195 -0.00000 0.00002 -0.00002 -0.00000 2.00195 A46 2.07376 0.00003 -0.00005 0.00013 0.00007 2.07383 A47 2.20738 -0.00003 0.00004 -0.00011 -0.00007 2.20731 A48 2.04879 0.00000 -0.00003 0.00005 0.00001 2.04880 A49 2.11171 0.00000 -0.00003 0.00004 0.00000 2.11171 A50 2.12268 -0.00000 0.00007 -0.00008 -0.00002 2.12267 A51 2.06688 -0.00000 -0.00004 0.00001 -0.00004 2.06684 A52 2.12273 -0.00000 -0.00007 0.00006 -0.00001 2.12272 A53 2.09358 0.00001 0.00011 -0.00006 0.00005 2.09363 A54 1.92729 0.00002 0.00006 -0.00008 -0.00002 1.92727 A55 2.14104 -0.00000 0.00012 -0.00002 0.00010 2.14114 A56 2.21483 -0.00002 -0.00018 0.00009 -0.00009 2.21474 A57 1.92168 0.00001 -0.00005 0.00001 -0.00003 1.92164 A58 2.10980 -0.00001 -0.00008 0.00006 -0.00002 2.10978 A59 2.25163 0.00000 0.00012 -0.00007 0.00006 2.25169 A60 2.06899 -0.00001 -0.00007 0.00003 -0.00004 2.06894 A61 2.08561 -0.00001 -0.00002 0.00002 -0.00000 2.08560 A62 2.12859 0.00001 0.00009 -0.00004 0.00005 2.12864 A63 2.12529 -0.00004 0.00013 -0.00020 -0.00007 2.12522 A64 2.08175 0.00003 -0.00003 0.00010 0.00007 2.08182 A65 2.07615 0.00001 -0.00010 0.00010 0.00000 2.07615 A66 2.00416 0.00009 0.00002 0.00011 0.00013 2.00429 A67 2.12247 -0.00005 0.00001 -0.00011 -0.00010 2.12237 A68 2.15653 -0.00004 -0.00004 0.00000 -0.00004 2.15649 A69 2.10798 -0.00001 0.00005 -0.00006 -0.00001 2.10798 A70 2.09902 0.00001 0.00000 0.00004 0.00004 2.09906 A71 2.07610 -0.00001 -0.00006 0.00002 -0.00003 2.07606 A72 2.10781 0.00000 0.00005 -0.00004 0.00001 2.10782 A73 2.07277 0.00002 0.00002 0.00004 0.00006 2.07283 A74 2.10260 -0.00002 -0.00007 0.00000 -0.00007 2.10253 A75 2.08973 -0.00001 0.00006 -0.00006 -0.00001 2.08973 A76 2.10223 -0.00001 -0.00001 -0.00003 -0.00004 2.10219 A77 2.09120 0.00002 -0.00004 0.00009 0.00005 2.09125 A78 2.08975 -0.00002 0.00006 -0.00009 -0.00003 2.08972 A79 2.10257 -0.00000 -0.00003 -0.00000 -0.00003 2.10254 A80 2.09086 0.00002 -0.00003 0.00009 0.00006 2.09092 A81 2.09491 0.00003 -0.00012 0.00015 0.00003 2.09494 A82 2.09322 -0.00001 0.00009 -0.00007 0.00002 2.09324 A83 2.09505 -0.00003 0.00003 -0.00008 -0.00005 2.09500 A84 3.14142 -0.00003 0.00005 -0.00127 -0.00122 3.14020 A85 3.14114 -0.00001 0.00005 -0.00034 -0.00029 3.14084 D1 0.00542 -0.00001 -0.00008 -0.00017 -0.00025 0.00517 D2 -3.12366 -0.00001 0.00023 -0.00036 -0.00013 -3.12379 D3 -0.00460 0.00000 0.00015 -0.00005 0.00010 -0.00451 D4 3.12493 0.00001 -0.00004 0.00023 0.00018 3.12511 D5 -2.84723 -0.00002 -0.00110 0.00034 -0.00077 -2.84799 D6 -0.76297 -0.00000 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-0.00035 -0.00061 -2.98604 D43 1.21705 -0.00001 -0.00050 -0.00009 -0.00059 1.21646 D44 -0.89249 -0.00002 -0.00053 -0.00022 -0.00075 -0.89325 D45 -0.88307 0.00000 -0.00021 0.00017 -0.00004 -0.88311 D46 -2.96378 0.00002 -0.00045 0.00043 -0.00002 -2.96380 D47 1.20987 0.00001 -0.00048 0.00030 -0.00018 1.20969 D48 -3.05127 0.00001 0.00038 0.00019 0.00057 -3.05070 D49 0.08106 0.00001 0.00043 -0.00005 0.00038 0.08144 D50 1.16176 0.00003 0.00062 0.00012 0.00074 1.16250 D51 -1.98909 0.00002 0.00067 -0.00012 0.00054 -1.98854 D52 -0.94913 -0.00003 0.00045 -0.00030 0.00016 -0.94897 D53 2.18321 -0.00003 0.00051 -0.00055 -0.00004 2.18317 D54 1.11615 -0.00000 -0.00017 0.00020 0.00003 1.11619 D55 -0.98177 -0.00000 -0.00012 0.00013 0.00001 -0.98176 D56 -3.07531 0.00000 -0.00015 0.00021 0.00005 -3.07525 D57 -1.05123 -0.00000 -0.00021 0.00024 0.00002 -1.05120 D58 3.13403 -0.00000 -0.00016 0.00016 0.00000 3.13404 D59 1.04050 0.00001 -0.00019 0.00024 0.00005 1.04055 D60 -3.12109 0.00000 -0.00020 0.00039 0.00019 -3.12090 D61 1.06417 0.00000 -0.00015 0.00032 0.00017 1.06434 D62 -1.02936 0.00001 -0.00018 0.00039 0.00021 -1.02915 D63 1.88497 0.00000 -0.00093 -0.00007 -0.00101 1.88396 D64 -1.24267 0.00001 -0.00059 -0.00029 -0.00088 -1.24355 D65 -2.23377 -0.00001 -0.00107 0.00006 -0.00101 -2.23478 D66 0.92178 0.00000 -0.00072 -0.00016 -0.00088 0.92090 D67 -0.14895 -0.00001 -0.00120 0.00000 -0.00120 -0.15014 D68 3.00660 -0.00001 -0.00086 -0.00021 -0.00107 3.00553 D69 -0.00525 0.00000 -0.00019 0.00014 -0.00005 -0.00530 D70 3.12814 -0.00001 -0.00010 -0.00012 -0.00022 3.12793 D71 -3.13794 0.00001 -0.00024 0.00038 0.00014 -3.13780 D72 -0.00455 -0.00000 -0.00015 0.00012 -0.00003 -0.00457 D73 -3.13047 0.00000 0.00011 0.00006 0.00017 -3.13029 D74 0.01790 0.00000 0.00019 0.00004 0.00023 0.01812 D75 0.00242 0.00000 0.00016 -0.00017 -0.00001 0.00241 D76 -3.13240 0.00000 0.00023 -0.00019 0.00004 -3.13235 D77 3.13660 -0.00001 0.00012 -0.00026 -0.00014 3.13646 D78 -0.00244 -0.00001 0.00008 -0.00021 -0.00013 -0.00258 D79 0.00305 0.00000 0.00003 -0.00001 0.00002 0.00308 D80 -3.13599 0.00000 -0.00001 0.00004 0.00003 -3.13596 D81 0.00100 -0.00000 -0.00005 0.00010 0.00004 0.00104 D82 -3.14109 0.00000 -0.00005 0.00008 0.00003 -3.14106 D83 3.13567 -0.00000 -0.00013 0.00012 -0.00001 3.13566 D84 -0.00641 0.00000 -0.00013 0.00010 -0.00002 -0.00644 D85 0.00317 0.00000 -0.00019 0.00026 0.00006 0.00323 D86 -3.12511 0.00000 0.00002 -0.00005 -0.00003 -3.12514 D87 3.12922 0.00000 0.00005 0.00005 0.00009 3.12931 D88 0.00094 -0.00000 0.00026 -0.00026 -0.00000 0.00094 D89 -2.95747 -0.00001 -0.00051 -0.00059 -0.00110 -2.95857 D90 0.18662 -0.00001 -0.00058 -0.00046 -0.00104 0.18558 D91 0.20024 -0.00001 -0.00076 -0.00037 -0.00113 0.19911 D92 -2.93885 -0.00001 -0.00083 -0.00024 -0.00107 -2.93993 D93 -3.14101 -0.00000 0.00004 -0.00006 -0.00002 -3.14103 D94 0.00069 0.00000 0.00008 -0.00006 0.00001 0.00071 D95 -0.00199 -0.00000 0.00008 -0.00010 -0.00002 -0.00201 D96 3.13972 -0.00000 0.00012 -0.00011 0.00001 3.13973 D97 3.13907 0.00000 -0.00003 0.00001 -0.00002 3.13905 D98 -0.00264 -0.00000 -0.00007 0.00002 -0.00005 -0.00268 D99 -0.00204 0.00000 -0.00003 0.00003 -0.00000 -0.00204 D100 3.13944 -0.00000 -0.00007 0.00004 -0.00003 3.13941 D101 -3.13036 -0.00000 -0.00010 0.00006 -0.00004 -3.13040 D102 0.02496 -0.00000 -0.00010 -0.00002 -0.00012 0.02484 D103 0.00875 -0.00000 -0.00004 -0.00007 -0.00010 0.00864 D104 -3.11912 -0.00000 -0.00003 -0.00015 -0.00018 -3.11930 D105 3.13206 0.00000 0.00009 -0.00005 0.00004 3.13210 D106 -0.00607 0.00000 0.00007 -0.00003 0.00004 -0.00603 D107 -0.00710 0.00000 0.00003 0.00007 0.00010 -0.00701 D108 3.13795 0.00000 0.00001 0.00009 0.00010 3.13805 D109 -0.00446 0.00000 0.00001 0.00003 0.00004 -0.00442 D110 -3.13939 -0.00000 0.00001 -0.00003 -0.00001 -3.13940 D111 3.12358 0.00000 0.00001 0.00011 0.00012 3.12370 D112 -0.01134 0.00000 0.00001 0.00006 0.00006 -0.01128 D113 0.00121 -0.00000 0.00001 -0.00004 -0.00003 0.00118 D114 -3.13820 -0.00000 -0.00003 0.00002 -0.00001 -3.13820 D115 3.13929 -0.00000 0.00003 -0.00006 -0.00003 3.13925 D116 -0.00012 -0.00000 -0.00001 -0.00000 -0.00001 -0.00013 D117 -0.00157 0.00000 0.00002 0.00000 0.00002 -0.00155 D118 -3.14027 0.00000 0.00006 -0.00006 0.00000 -3.14027 D119 3.13340 0.00000 0.00002 0.00006 0.00008 3.13348 D120 -0.00530 0.00000 0.00006 -0.00001 0.00005 -0.00525 D121 0.00318 -0.00000 -0.00003 0.00001 -0.00003 0.00316 D122 -3.14130 0.00000 -0.00007 0.00007 -0.00000 -3.14131 D123 -3.14058 -0.00000 0.00000 -0.00006 -0.00005 -3.14063 D124 -0.00188 -0.00000 -0.00004 0.00001 -0.00003 -0.00191 Item Value Threshold Converged? Maximum Force 0.000092 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.013248 0.000006 NO RMS Displacement 0.003047 0.000004 NO Predicted change in Energy=-3.672520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755991 -1.650050 2.625705 2 9 0 -3.559786 -0.990214 1.761114 3 9 0 -6.957512 -0.898499 -1.464784 4 8 0 -0.769813 0.262227 -1.214031 5 7 0 -2.122834 1.985207 0.755601 6 7 0 1.552345 -1.074718 0.259279 7 7 0 -1.842450 2.692869 -0.360197 8 7 0 -3.710977 3.485087 0.624520 9 7 0 8.601106 0.957867 -1.734603 10 6 0 -1.494962 -0.221521 -0.108029 11 6 0 -0.875787 -1.590011 0.300750 12 6 0 -1.367491 0.791780 1.057510 13 6 0 -2.971313 -0.418954 -0.465209 14 6 0 -0.803908 -2.542728 -0.893876 15 6 0 0.485554 -1.416672 0.912578 16 6 0 -3.933519 -0.788346 0.475039 17 6 0 -3.419329 -0.221116 -1.772277 18 6 0 2.650874 -0.971489 1.080575 19 6 0 -5.275138 -0.955668 0.171333 20 6 0 -4.755377 -0.378696 -2.129236 21 6 0 -3.244329 2.459416 1.318240 22 6 0 2.406132 -1.246238 2.403622 23 6 0 -5.663454 -0.743475 -1.145082 24 6 0 3.936781 -0.573166 0.495606 25 6 0 -2.823368 3.581042 -0.392610 26 6 0 5.135407 -0.655903 1.220531 27 6 0 3.971864 -0.093423 -0.822698 28 6 0 6.336384 -0.261814 0.652417 29 6 0 5.167782 0.301860 -1.402016 30 6 0 6.357788 0.221048 -0.664785 31 6 0 7.594036 0.627067 -1.255402 32 1 0 -1.537233 -2.013786 1.063693 33 1 0 -0.314732 1.058203 1.177476 34 1 0 -1.744483 0.385420 1.994732 35 1 0 -0.130844 -2.141534 -1.652914 36 1 0 -1.794363 -2.677033 -1.336726 37 1 0 -0.430174 -3.519455 -0.575694 38 1 0 -0.976197 1.213771 -1.288697 39 1 0 -2.686898 0.058003 -2.521638 40 1 0 -5.989318 -1.238761 0.935843 41 1 0 -5.094010 -0.223207 -3.147794 42 1 0 -3.669329 2.037448 2.217929 43 1 0 3.089177 -1.222382 3.241318 44 1 0 -2.889838 4.323401 -1.175785 45 1 0 5.135914 -1.043249 2.234533 46 1 0 3.043890 -0.033891 -1.381425 47 1 0 7.260544 -0.330009 1.217298 48 1 0 5.188791 0.675112 -2.420957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450711 0.000000 3 F 8.763278 4.686083 0.000000 4 O 4.552851 4.266620 6.300617 0.000000 5 N 5.000002 3.453841 6.051445 2.945977 0.000000 6 N 2.562256 5.328839 8.684533 3.057856 4.807954 7 N 5.876091 4.584136 6.346802 2.790628 1.350706 8 N 7.094235 4.619851 5.841319 4.734716 2.188382 9 N 9.346623 12.802435 15.671295 9.411112 11.057099 10 C 3.818479 2.889304 5.669086 1.408224 2.451475 11 C 2.841077 3.113883 6.370453 2.395115 3.813686 12 C 3.595962 2.911480 6.361395 2.407809 1.444286 13 C 4.996212 2.372583 4.137499 2.423086 2.826709 14 C 3.951912 4.129665 6.395018 2.823373 4.996253 15 C 1.749973 4.155317 7.830682 2.986153 4.289652 16 C 5.230621 1.354406 3.594382 3.737071 3.324138 17 C 6.230360 3.618852 3.615541 2.750490 3.597072 18 C 2.537411 6.247861 9.940083 4.299810 5.624585 19 C 6.548329 2.339023 2.347452 4.868311 4.350533 20 C 7.389247 4.115606 2.358196 4.139215 4.565151 21 C 5.882154 3.492220 5.727874 4.166926 1.341338 22 C 1.713287 6.005875 10.137224 5.044750 5.802564 23 C 7.499999 3.596147 1.341949 4.996390 4.857396 24 C 3.976736 7.614062 11.074050 5.076688 6.582690 25 C 7.020425 5.106586 6.189264 3.988277 2.087061 26 C 4.705543 8.718393 12.389853 6.453036 7.737809 27 C 4.965523 8.012869 10.977781 4.771072 6.630014 28 C 6.079627 9.984686 13.476483 7.365887 8.753178 29 C 6.284615 9.372581 12.184726 5.940702 7.787301 30 C 6.760804 10.281557 13.386209 7.148851 8.777853 31 C 8.185788 11.667163 14.632796 8.371905 10.015300 32 H 2.798403 2.371669 6.084117 3.310165 4.053369 33 H 3.252452 3.881626 7.411933 2.561246 2.075223 34 H 3.285367 2.289600 6.386890 3.355788 2.058619 35 H 4.397113 4.973808 6.941464 2.525661 5.176771 36 H 4.822847 3.944450 5.462388 3.115126 5.120763 37 H 3.892379 4.653192 7.089854 3.850188 5.910901 38 H 5.150193 4.564409 6.345772 0.976527 2.467599 39 H 6.423867 4.494737 4.502219 2.329541 3.843512 40 H 6.965916 2.577882 2.610783 5.841075 5.037475 41 H 8.342162 5.199954 2.600227 4.761698 5.379728 42 H 5.774719 3.063889 5.744068 4.830834 2.129032 43 H 2.450640 6.815688 11.099020 6.078322 6.605488 44 H 7.964014 6.108086 6.625536 4.581387 3.128210 45 H 4.439027 8.708739 12.647405 6.962361 8.003013 46 H 4.889125 7.375543 10.039051 3.828843 5.944634 47 H 6.784935 10.854084 14.479982 8.411227 9.675804 48 H 7.108086 9.838730 12.285079 6.093611 8.078783 6 7 8 9 10 6 N 0.000000 7 N 5.109119 0.000000 8 N 6.973362 2.255808 0.000000 9 N 7.602105 10.675537 12.788263 0.000000 10 C 3.185740 2.945845 4.380215 10.294042 0.000000 11 C 2.482554 4.440084 5.822349 10.022268 1.556677 12 C 3.556182 2.418599 3.596291 10.353570 1.549680 13 C 4.628001 3.311918 4.120212 11.722964 1.531721 14 C 3.006119 5.364220 6.862297 10.070516 2.546197 15 C 1.296832 4.891614 6.459186 8.860484 2.528333 16 C 5.497569 4.145968 4.281834 12.847124 2.570568 17 C 5.438143 3.601642 4.423305 12.078174 2.544191 18 C 1.375481 5.974387 7.780887 6.859512 4.377578 19 C 6.829087 5.037627 4.729935 14.136631 3.860925 20 C 6.780620 4.587935 4.858267 13.428990 3.839308 21 C 6.051412 2.199300 1.323257 12.324319 3.504561 22 C 2.314428 6.419167 7.935343 7.769214 4.751523 23 C 7.358649 5.198517 4.982409 14.377753 4.327152 24 C 2.448048 6.693197 8.658766 5.392015 5.476482 25 C 6.422455 1.323670 1.353370 11.798331 4.037961 26 C 3.733329 7.899586 9.785782 4.831991 6.776102 27 C 2.826250 6.464022 8.598036 4.833907 5.514830 28 C 4.868511 8.754934 10.723316 3.509195 7.868284 29 C 4.210255 7.479683 9.647390 3.511222 6.807385 30 C 5.062133 8.570098 10.662846 2.592275 7.884893 31 C 6.456962 9.701350 11.811253 1.163294 9.200351 32 H 3.327825 4.926786 5.929219 10.929186 2.141713 33 H 2.979667 2.714866 4.210701 9.379896 2.164060 34 H 4.001609 3.298425 3.918228 11.012123 2.202780 35 H 2.761830 5.288871 7.047192 9.266063 2.816725 36 H 4.039196 5.458184 6.744747 11.019827 2.762043 37 H 3.256425 6.374475 7.827374 10.146601 3.496978 38 H 3.745255 1.949420 4.037114 9.591092 1.929548 39 H 5.194973 3.511045 4.763607 11.351133 2.706355 40 H 7.573726 5.859517 5.253808 14.994563 4.724794 41 H 7.517130 5.181393 5.467593 13.818402 4.710979 42 H 6.386530 3.227042 2.153218 12.936444 3.903958 43 H 3.358007 7.254036 8.674675 7.739162 5.764909 44 H 7.136673 2.102580 2.148984 11.986697 4.872586 45 H 4.092015 8.329992 10.068041 5.636138 7.080350 46 H 2.449477 5.688097 7.876245 5.656056 4.717830 47 H 5.835746 9.720637 11.631019 3.488474 8.855911 48 H 4.844513 7.599764 9.817166 3.492124 7.129245 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.519780 2.521268 0.000000 14 C 1.529695 3.904418 3.064606 0.000000 15 C 1.502542 2.886528 3.852748 2.488774 0.000000 16 C 3.165875 3.069294 1.395119 3.840084 4.484913 17 C 3.555407 3.639188 1.395810 3.605814 4.887322 18 C 3.664428 4.388269 5.856938 4.278173 2.216984 19 C 4.446732 4.371336 2.449664 4.862645 5.826452 20 C 4.735328 4.796158 2.439978 4.671537 6.147958 21 C 4.800327 2.524185 3.397094 5.989204 5.394502 22 C 3.912959 4.495083 6.150732 4.781081 2.437392 23 C 5.072357 5.065937 2.795562 5.188025 6.519008 24 C 4.922677 5.505826 6.976296 5.318268 3.577196 25 C 5.568986 3.464449 4.003390 6.467615 6.134299 26 C 6.152480 6.664087 8.283524 6.580752 4.721730 27 C 5.196310 5.729528 6.959991 5.367697 4.112971 28 C 7.341880 7.786133 9.375874 7.653586 5.969388 29 C 6.557691 6.999935 8.224478 6.634076 5.498540 30 C 7.519096 7.935489 9.353158 7.679898 6.297089 31 C 8.892409 9.256655 10.646368 8.983528 7.707627 32 H 1.095070 2.810703 2.633935 2.156298 2.114486 33 H 2.845429 1.092555 3.455116 4.182881 2.614504 34 H 2.743453 1.088869 2.864164 4.219335 3.064582 35 H 2.162387 4.180912 3.527915 1.090922 2.736260 36 H 2.169499 4.236419 2.691407 1.093231 3.441788 37 H 2.165520 4.704537 4.010324 1.093121 2.734083 38 H 3.224533 2.415756 2.706365 3.781118 3.728479 39 H 3.736569 3.884529 2.130090 3.599870 4.902342 40 H 5.164777 5.049671 3.426862 5.651254 6.477358 41 H 5.617295 5.709792 3.426430 5.372643 7.003036 42 H 4.963659 2.862991 3.704102 6.234740 5.558592 43 H 4.950054 5.356095 7.149362 5.830888 3.498518 44 H 6.419112 4.447190 4.795987 7.181526 6.978751 45 H 6.338692 6.859081 8.567700 6.878726 4.849006 46 H 4.540384 5.107879 6.096753 4.619256 3.703999 47 H 8.284175 8.702123 10.369650 8.624882 6.868346 48 H 7.022647 7.422815 8.462223 6.971292 6.132572 16 17 18 19 20 16 C 0.000000 17 C 2.374146 0.000000 18 C 6.614714 6.749013 0.000000 19 C 1.385704 2.785895 7.978009 0.000000 20 C 2.761433 1.391861 8.093630 2.428099 0.000000 21 C 3.425483 4.094774 6.825029 4.135502 4.714153 22 C 6.642309 7.240511 1.373258 8.004339 8.519779 23 C 2.370545 2.387955 8.610086 1.388799 1.387886 24 C 7.873268 7.705815 1.467790 9.225557 9.081917 25 C 4.590948 4.088405 7.270704 5.187576 4.735826 26 C 9.100479 9.073558 2.508404 10.467575 10.446310 27 C 8.041276 7.453036 2.477593 9.340161 8.829109 28 C 10.284922 10.052599 3.777559 11.642178 11.435840 29 C 9.356578 8.610985 3.757592 10.635383 9.973018 30 C 10.403321 9.849572 4.267276 11.722146 11.225273 31 C 11.742331 11.058064 5.696229 13.044395 12.421077 32 H 2.755069 3.846905 4.315890 3.985957 4.819208 33 H 4.122958 4.469477 3.594976 5.447350 5.719996 34 H 2.911884 4.166935 4.689995 4.193903 5.162990 35 H 4.562854 3.810037 4.071722 5.585509 4.972000 36 H 3.380180 2.976869 5.339696 4.165709 3.831192 37 H 4.564693 4.609327 4.327610 5.532153 5.566439 38 H 3.983088 2.874308 4.852263 5.031803 4.186246 39 H 3.354168 1.084391 6.521319 3.870220 2.150184 40 H 2.154419 3.869671 8.645536 1.083822 3.414239 41 H 3.845912 2.167166 8.855634 3.403808 1.084578 42 H 3.330552 4.591880 7.091702 3.965592 5.090687 43 H 7.560353 8.276431 2.218979 8.913905 9.544196 44 H 5.472152 4.613979 7.989150 5.947516 5.147720 45 H 9.242046 9.482753 2.740838 10.613881 10.831517 46 H 7.259470 6.477732 2.663643 8.512752 7.842619 47 H 11.228004 11.090947 4.656099 12.594793 12.473333 48 H 9.682202 8.678924 4.627423 10.902899 10.004103 21 22 23 24 25 21 C 0.000000 22 C 6.843803 0.000000 23 C 4.709420 8.829739 0.000000 24 C 7.838471 2.537013 9.740912 0.000000 25 C 2.088603 7.646517 5.228169 7.984108 0.000000 26 C 8.940623 3.032679 11.055280 1.403235 9.159478 27 C 7.948211 3.766914 9.662601 1.403321 7.737044 28 C 9.981908 4.413920 12.143275 2.424794 9.988027 29 C 9.100465 4.950373 10.884595 2.425284 8.696575 30 C 10.057005 5.213793 12.069435 2.799743 9.780454 31 C 11.289433 6.619069 13.328601 4.228724 10.862444 32 H 4.794634 4.234934 4.849544 5.688843 5.922589 33 H 3.250501 3.770541 6.103208 4.604527 3.888849 34 H 2.647383 4.478516 5.146957 5.953404 4.132238 35 H 6.300023 4.867574 5.729069 4.860194 6.448715 36 H 5.961070 5.803580 4.329577 6.374144 6.411997 37 H 6.874108 4.699837 5.951259 5.375742 7.495195 38 H 3.673170 5.578979 5.081518 5.523968 3.133526 39 H 4.563133 7.204040 3.375968 7.305837 4.118639 40 H 4.621439 8.522794 2.163733 9.958125 5.917645 41 H 5.528404 9.387062 2.146113 9.744332 5.217198 42 H 1.080797 6.908568 4.797908 8.224026 3.148531 43 H 7.574112 1.081136 9.801959 2.945988 8.440172 44 H 3.133730 8.478227 5.776429 8.565783 1.081146 45 H 9.128896 2.742537 11.319807 2.163970 9.572676 46 H 7.283301 4.025307 8.739406 2.147397 6.962055 47 H 10.869381 5.080567 13.144639 3.409893 10.934963 48 H 9.395896 5.891633 11.018687 3.410582 8.760897 26 27 28 29 30 26 C 0.000000 27 C 2.417644 0.000000 28 C 1.385787 2.792002 0.000000 29 C 2.792151 1.386389 2.429826 0.000000 30 C 2.411985 2.411734 1.403080 1.402197 0.000000 31 C 3.717675 3.718395 2.451850 2.452339 1.428982 32 H 6.811209 6.131592 8.076658 7.509937 8.385313 33 H 5.713495 4.868455 6.801138 6.106046 6.972609 34 H 7.001188 6.390918 8.217125 7.702226 8.529176 35 H 6.180387 4.660068 7.118493 5.840253 6.975711 36 H 7.658084 6.339451 8.712005 7.572947 8.678015 37 H 6.511686 5.583605 7.609652 6.828057 7.750854 38 H 6.866121 5.138990 7.708380 6.212318 7.427119 39 H 8.700687 6.873750 9.570608 7.937822 9.234763 40 H 11.143621 10.179854 12.367607 11.503042 12.535712 41 H 11.131508 9.360181 12.045622 10.422466 11.726311 42 H 9.261335 8.495520 10.385169 9.706225 10.590204 43 H 2.931132 4.309282 4.262564 5.310787 5.293859 44 H 9.743735 8.167985 10.463733 9.008286 10.129611 45 H 1.085466 3.406442 2.134212 3.877476 3.390791 46 H 3.395809 1.084830 3.876723 2.150365 3.400072 47 H 2.149982 3.877238 1.085271 3.411703 2.158905 48 H 3.877485 2.150811 3.411808 1.085357 2.157979 31 32 33 34 35 31 C 0.000000 32 H 9.784292 0.000000 33 H 8.285734 3.308258 0.000000 34 H 9.890890 2.581855 1.778969 0.000000 35 H 8.215652 3.061732 4.275890 4.721720 0.000000 36 H 9.953177 2.503602 4.739463 4.525452 1.775959 37 H 9.057792 2.486002 4.903252 4.856186 1.774449 38 H 8.590356 4.033066 2.558075 3.472367 3.479274 39 H 10.374237 4.297516 4.506775 4.625251 3.482249 40 H 13.884897 4.520849 6.126610 4.666672 6.468259 41 H 12.856540 5.795986 6.572022 6.167278 5.526993 42 H 11.870829 4.721292 3.646201 2.546379 6.705833 43 H 6.628326 5.174170 4.587712 5.244357 5.930167 44 H 11.116692 6.856001 4.778131 5.183793 7.045218 45 H 4.583881 6.844246 5.936582 7.031250 6.637561 46 H 4.599628 5.557452 4.361306 5.873906 3.820314 47 H 2.672351 8.958771 7.701527 9.066794 8.133410 48 H 2.673206 8.038181 6.586672 8.225115 6.068105 36 37 38 39 40 36 H 0.000000 37 H 1.774784 0.000000 38 H 3.976187 4.817670 0.000000 39 H 3.111440 4.655933 2.404671 0.000000 40 H 4.983055 6.195998 6.007901 4.953963 0.000000 41 H 4.493206 6.263570 4.741047 2.503065 4.302210 42 H 6.194950 7.012534 4.497536 5.229424 4.214219 43 H 6.850070 5.677319 6.556153 8.259182 9.366672 44 H 7.087457 8.241387 3.653023 4.477290 6.708456 45 H 7.965669 6.708973 7.407104 9.221188 11.202483 46 H 5.513338 4.986731 4.210268 5.843840 9.403206 47 H 9.696541 8.516721 8.746838 10.633993 13.283971 48 H 7.821564 7.250666 6.291203 7.900470 11.827135 41 42 43 44 45 41 H 0.000000 42 H 5.994269 0.000000 43 H 10.429940 7.573059 0.000000 44 H 5.423914 4.165391 9.274434 0.000000 45 H 11.588497 9.328627 2.287977 10.239331 0.000000 46 H 8.329545 7.893865 4.773292 7.364606 4.297734 47 H 13.103451 11.228011 4.721577 11.419778 2.461205 48 H 10.347524 10.091656 6.330104 8.951241 4.962776 46 47 48 46 H 0.000000 47 H 4.961977 0.000000 48 H 2.486747 4.305733 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865611 0.0629861 0.0602782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.4214936718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.3671771320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.000085 -0.000009 -0.000368 Rot= 1.000000 0.000004 0.000008 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2406 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2993 209. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857352 A.U. after 8 cycles NFock= 8 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 0.000011596 -0.000001626 0.000017135 2 9 -0.000000416 -0.000003690 -0.000010285 3 9 0.000000875 -0.000001556 0.000000055 4 8 0.000024506 -0.000036715 -0.000005371 5 7 -0.000015501 -0.000015125 -0.000047503 6 7 0.000001866 0.000010050 -0.000026493 7 7 0.000005369 0.000005161 0.000027850 8 7 -0.000052541 0.000028650 0.000002664 9 7 0.000013888 0.000012436 -0.000049311 10 6 0.000023988 0.000016037 -0.000020829 11 6 -0.000018989 -0.000021818 0.000021041 12 6 0.000022690 -0.000008728 0.000020454 13 6 -0.000004804 -0.000013126 0.000028845 14 6 -0.000000069 0.000009557 -0.000000574 15 6 -0.000010180 0.000011949 -0.000009711 16 6 -0.000003275 -0.000002559 -0.000000529 17 6 -0.000011629 -0.000005122 -0.000016489 18 6 0.000005759 -0.000016406 0.000001576 19 6 0.000013755 -0.000002578 0.000016756 20 6 0.000013019 0.000010634 -0.000005375 21 6 0.000026507 0.000036882 0.000005690 22 6 -0.000011498 0.000001167 -0.000006567 23 6 -0.000011059 0.000003319 0.000002445 24 6 -0.000015289 0.000005164 0.000004821 25 6 0.000004501 -0.000019488 0.000034013 26 6 0.000007629 -0.000006862 0.000021797 27 6 0.000004734 0.000000504 -0.000026036 28 6 0.000036219 -0.000003964 0.000017735 29 6 -0.000016906 0.000004785 -0.000022418 30 6 -0.000015086 0.000008907 -0.000046074 31 6 -0.000018159 -0.000023461 0.000093702 32 1 0.000000202 0.000004021 -0.000012985 33 1 -0.000003441 -0.000001815 0.000014330 34 1 0.000002413 0.000005351 -0.000001037 35 1 0.000002366 -0.000002697 -0.000011827 36 1 0.000005414 0.000003097 0.000004662 37 1 -0.000001916 0.000006008 0.000002897 38 1 -0.000014819 0.000009178 -0.000004235 39 1 -0.000007719 0.000000728 -0.000001909 40 1 -0.000003661 -0.000000826 0.000002625 41 1 -0.000000954 0.000001918 -0.000003443 42 1 0.000007109 -0.000002350 -0.000008972 43 1 -0.000003690 -0.000006403 0.000004292 44 1 0.000001746 -0.000006430 0.000006027 45 1 0.000007019 0.000008000 -0.000013569 46 1 0.000008954 0.000003603 0.000000503 47 1 -0.000004099 -0.000003208 0.000001004 48 1 -0.000006424 -0.000000552 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093702 RMS 0.000017032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078718 RMS 0.000012180 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= -3.64D-07 DEPred=-3.67D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 8.83D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00253 0.00375 0.00535 0.00663 0.00866 Eigenvalues --- 0.01001 0.01176 0.01313 0.01503 0.01683 Eigenvalues --- 0.01694 0.01715 0.01791 0.01865 0.01988 Eigenvalues --- 0.02057 0.02062 0.02124 0.02131 0.02166 Eigenvalues --- 0.02167 0.02170 0.02182 0.02189 0.02198 Eigenvalues --- 0.02202 0.02217 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02402 0.02412 0.02493 0.02531 Eigenvalues --- 0.02560 0.02639 0.02923 0.03979 0.04872 Eigenvalues --- 0.05132 0.05476 0.05649 0.05689 0.05914 Eigenvalues --- 0.06235 0.06623 0.07780 0.09215 0.12692 Eigenvalues --- 0.14560 0.15922 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16013 0.16044 0.16117 0.16184 0.16842 Eigenvalues --- 0.17274 0.18964 0.20437 0.21889 0.22297 Eigenvalues --- 0.22489 0.22980 0.23315 0.23630 0.24110 Eigenvalues --- 0.24201 0.24500 0.24623 0.24923 0.24980 Eigenvalues --- 0.24999 0.25051 0.25220 0.25355 0.27303 Eigenvalues --- 0.27532 0.28124 0.29186 0.29348 0.29612 Eigenvalues --- 0.30954 0.32310 0.33060 0.34207 0.34406 Eigenvalues --- 0.34451 0.34495 0.34579 0.34832 0.35313 Eigenvalues --- 0.35330 0.35347 0.35389 0.35435 0.35489 Eigenvalues --- 0.35563 0.35796 0.35886 0.35894 0.36048 Eigenvalues --- 0.36925 0.39854 0.41212 0.41559 0.42212 Eigenvalues --- 0.42841 0.43197 0.44682 0.45389 0.46013 Eigenvalues --- 0.46551 0.47110 0.47275 0.47382 0.47646 Eigenvalues --- 0.47743 0.47981 0.48761 0.49726 0.52207 Eigenvalues --- 0.52721 0.53032 0.55150 0.56153 0.60292 Eigenvalues --- 0.62141 0.65279 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.02328128D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84743 0.60699 -0.04830 -0.11561 -0.18099 RFO-DIIS coefs: -0.03303 -0.02946 -0.04703 Iteration 1 RMS(Cart)= 0.00187985 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00001 -0.00026 0.00018 -0.00008 3.30689 R2 3.23764 -0.00002 0.00000 0.00000 0.00001 3.23765 R3 2.55946 -0.00001 -0.00011 0.00007 -0.00004 2.55941 R4 2.53592 -0.00000 0.00015 -0.00013 0.00003 2.53594 R5 2.66116 0.00000 0.00015 -0.00013 0.00002 2.66118 R6 1.84537 0.00001 0.00005 -0.00002 0.00003 1.84540 R7 2.55246 -0.00004 0.00005 -0.00008 -0.00003 2.55244 R8 2.72930 0.00004 0.00014 -0.00008 0.00006 2.72936 R9 2.53476 0.00002 -0.00014 0.00013 -0.00002 2.53474 R10 2.45066 0.00002 0.00006 -0.00004 0.00003 2.45069 R11 2.59928 0.00001 -0.00012 0.00009 -0.00003 2.59925 R12 2.50137 0.00001 0.00001 0.00001 0.00001 2.50139 R13 2.50059 0.00001 0.00010 -0.00009 0.00001 2.50060 R14 2.55750 -0.00000 -0.00009 0.00005 -0.00003 2.55746 R15 2.19831 0.00004 -0.00003 0.00003 -0.00000 2.19831 R16 2.94169 -0.00001 -0.00035 0.00027 -0.00008 2.94162 R17 2.92847 0.00004 -0.00010 0.00013 0.00004 2.92851 R18 2.89453 0.00001 -0.00030 0.00034 0.00004 2.89457 R19 2.89070 -0.00001 -0.00005 0.00007 0.00002 2.89072 R20 2.83939 -0.00001 0.00009 -0.00006 0.00003 2.83942 R21 2.06938 -0.00001 0.00013 -0.00013 0.00000 2.06939 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05766 -0.00000 0.00006 -0.00006 -0.00000 2.05766 R24 2.63639 -0.00000 -0.00004 0.00010 0.00006 2.63645 R25 2.63770 0.00002 -0.00019 0.00016 -0.00002 2.63767 R26 2.06154 0.00001 -0.00004 0.00003 -0.00001 2.06154 R27 2.06591 -0.00001 0.00005 -0.00006 -0.00001 2.06590 R28 2.06570 -0.00000 0.00003 -0.00003 -0.00001 2.06569 R29 2.61860 -0.00001 0.00004 -0.00006 -0.00002 2.61858 R30 2.63024 -0.00001 0.00010 -0.00007 0.00003 2.63026 R31 2.04920 -0.00000 0.00001 -0.00001 -0.00000 2.04920 R32 2.59508 0.00001 0.00004 -0.00003 0.00001 2.59510 R33 2.77372 0.00000 -0.00003 0.00007 0.00003 2.77375 R34 2.62445 0.00001 -0.00005 0.00007 0.00002 2.62447 R35 2.04813 0.00000 -0.00003 0.00003 0.00001 2.04813 R36 2.62272 0.00001 -0.00009 0.00006 -0.00003 2.62269 R37 2.04956 0.00000 -0.00004 0.00004 0.00000 2.04956 R38 2.04241 -0.00001 0.00003 -0.00004 -0.00001 2.04240 R39 2.04305 0.00000 -0.00003 0.00003 0.00000 2.04305 R40 2.65173 0.00002 -0.00005 0.00007 0.00002 2.65175 R41 2.65189 0.00002 -0.00019 0.00021 0.00003 2.65192 R42 2.04307 -0.00001 0.00003 -0.00003 -0.00001 2.04307 R43 2.61876 -0.00000 0.00002 -0.00005 -0.00003 2.61873 R44 2.05123 -0.00001 0.00004 -0.00004 -0.00000 2.05123 R45 2.61990 -0.00001 0.00010 -0.00011 -0.00001 2.61989 R46 2.05003 -0.00001 0.00005 -0.00006 -0.00001 2.05002 R47 2.65144 0.00002 -0.00010 0.00013 0.00003 2.65147 R48 2.05086 -0.00000 -0.00001 0.00001 0.00001 2.05087 R49 2.64977 0.00002 -0.00008 0.00008 0.00000 2.64977 R50 2.05103 -0.00000 -0.00002 0.00003 0.00001 2.05104 R51 2.70038 -0.00003 0.00011 -0.00013 -0.00002 2.70037 A1 1.56131 -0.00000 0.00006 -0.00003 0.00002 1.56133 A2 1.86079 -0.00001 -0.00000 -0.00012 -0.00013 1.86066 A3 2.09098 0.00003 0.00019 -0.00005 0.00013 2.09111 A4 1.91224 -0.00002 -0.00006 0.00007 0.00001 1.91225 A5 2.26753 -0.00001 -0.00009 0.00006 -0.00004 2.26749 A6 1.95624 -0.00002 -0.00000 0.00001 0.00000 1.95625 A7 1.79050 -0.00000 0.00015 -0.00018 -0.00003 1.79047 A8 1.79023 -0.00005 0.00014 -0.00018 -0.00004 1.79019 A9 1.87907 -0.00000 -0.00015 -0.00002 -0.00018 1.87889 A10 1.90046 0.00002 0.00021 -0.00022 -0.00002 1.90045 A11 1.93634 0.00000 0.00011 -0.00002 0.00009 1.93643 A12 1.92262 -0.00002 0.00013 -0.00004 0.00009 1.92271 A13 1.90847 -0.00001 -0.00002 0.00006 0.00004 1.90852 A14 1.91660 0.00001 -0.00027 0.00024 -0.00003 1.91657 A15 1.94028 0.00001 -0.00011 0.00012 0.00001 1.94029 A16 1.94538 -0.00001 0.00012 -0.00012 0.00000 1.94539 A17 1.85762 -0.00000 0.00008 -0.00001 0.00008 1.85769 A18 1.92546 -0.00000 0.00002 -0.00002 -0.00001 1.92546 A19 1.90865 -0.00000 -0.00011 0.00006 -0.00005 1.90860 A20 1.88410 0.00000 -0.00000 -0.00003 -0.00003 1.88407 A21 1.91778 0.00006 0.00008 0.00002 0.00010 1.91788 A22 1.90222 -0.00001 0.00016 -0.00011 0.00005 1.90227 A23 1.88308 -0.00003 -0.00019 0.00004 -0.00014 1.88293 A24 1.89789 -0.00001 0.00008 0.00002 0.00010 1.89799 A25 1.95505 -0.00001 -0.00023 0.00011 -0.00011 1.95493 A26 1.90721 0.00000 0.00011 -0.00009 0.00002 1.90723 A27 2.14329 -0.00001 -0.00036 0.00030 -0.00006 2.14323 A28 2.10536 0.00001 0.00022 -0.00018 0.00004 2.10540 A29 2.03450 -0.00000 0.00014 -0.00012 0.00002 2.03452 A30 1.92124 0.00002 -0.00008 0.00012 0.00004 1.92128 A31 1.92868 -0.00001 0.00000 -0.00003 -0.00002 1.92866 A32 1.92330 -0.00001 0.00008 -0.00011 -0.00002 1.92327 A33 1.89895 -0.00000 -0.00000 0.00001 0.00001 1.89896 A34 1.89672 -0.00000 -0.00003 0.00002 -0.00001 1.89671 A35 1.89430 0.00000 0.00003 -0.00002 0.00000 1.89431 A36 1.98362 0.00001 0.00001 -0.00001 -0.00000 1.98362 A37 2.12146 -0.00002 0.00010 -0.00002 0.00008 2.12154 A38 2.17803 0.00001 -0.00011 0.00003 -0.00008 2.17795 A39 2.08186 -0.00000 -0.00015 0.00017 0.00002 2.08188 A40 2.04573 -0.00000 0.00024 -0.00023 0.00001 2.04574 A41 2.15557 0.00001 -0.00009 0.00006 -0.00003 2.15554 A42 2.13201 0.00000 -0.00007 0.00007 0.00000 2.13201 A43 2.05646 0.00001 0.00011 -0.00007 0.00004 2.05650 A44 2.09470 -0.00001 -0.00004 0.00000 -0.00004 2.09466 A45 2.00195 0.00000 0.00001 -0.00001 -0.00000 2.00194 A46 2.07383 0.00001 -0.00008 0.00011 0.00002 2.07385 A47 2.20731 -0.00001 0.00008 -0.00010 -0.00002 2.20729 A48 2.04880 -0.00000 -0.00002 0.00003 0.00000 2.04881 A49 2.11171 0.00000 -0.00003 0.00004 0.00001 2.11172 A50 2.12267 -0.00000 0.00005 -0.00007 -0.00002 2.12265 A51 2.06684 -0.00000 -0.00003 0.00001 -0.00002 2.06682 A52 2.12272 -0.00000 -0.00006 0.00004 -0.00001 2.12271 A53 2.09363 0.00000 0.00008 -0.00005 0.00003 2.09366 A54 1.92727 0.00003 -0.00004 0.00006 0.00002 1.92729 A55 2.14114 -0.00002 0.00017 -0.00011 0.00006 2.14120 A56 2.21474 -0.00001 -0.00013 0.00005 -0.00007 2.21467 A57 1.92164 0.00001 -0.00007 0.00005 -0.00002 1.92162 A58 2.10978 -0.00001 -0.00003 -0.00000 -0.00003 2.10975 A59 2.25169 0.00000 0.00010 -0.00005 0.00006 2.25175 A60 2.06894 0.00000 -0.00007 0.00004 -0.00003 2.06891 A61 2.08560 -0.00000 -0.00000 0.00001 0.00000 2.08561 A62 2.12864 0.00000 0.00007 -0.00004 0.00003 2.12867 A63 2.12522 -0.00001 0.00015 -0.00017 -0.00002 2.12520 A64 2.08182 0.00000 -0.00006 0.00008 0.00003 2.08184 A65 2.07615 0.00000 -0.00010 0.00009 -0.00001 2.07614 A66 2.00429 0.00003 -0.00019 0.00024 0.00004 2.00434 A67 2.12237 -0.00002 0.00013 -0.00017 -0.00004 2.12233 A68 2.15649 -0.00001 0.00007 -0.00007 -0.00000 2.15649 A69 2.10798 0.00000 0.00005 -0.00004 0.00001 2.10799 A70 2.09906 0.00001 -0.00002 0.00005 0.00003 2.09909 A71 2.07606 -0.00001 -0.00003 -0.00000 -0.00004 2.07603 A72 2.10782 0.00000 0.00003 -0.00003 0.00000 2.10782 A73 2.07283 0.00000 -0.00002 0.00004 0.00002 2.07285 A74 2.10253 -0.00001 -0.00000 -0.00001 -0.00002 2.10251 A75 2.08973 -0.00001 0.00009 -0.00009 -0.00000 2.08972 A76 2.10219 0.00000 0.00001 -0.00002 -0.00001 2.10217 A77 2.09125 0.00001 -0.00010 0.00011 0.00002 2.09127 A78 2.08972 -0.00001 0.00010 -0.00010 -0.00000 2.08972 A79 2.10254 -0.00000 -0.00002 -0.00000 -0.00002 2.10252 A80 2.09092 0.00001 -0.00008 0.00010 0.00003 2.09095 A81 2.09494 0.00002 -0.00017 0.00018 0.00001 2.09495 A82 2.09324 -0.00003 0.00010 -0.00013 -0.00002 2.09321 A83 2.09500 0.00001 0.00007 -0.00005 0.00002 2.09502 A84 3.14020 0.00008 0.00035 0.00152 0.00187 3.14207 A85 3.14084 0.00001 0.00013 0.00013 0.00026 3.14111 D1 0.00517 0.00000 0.00012 -0.00014 -0.00002 0.00515 D2 -3.12379 -0.00000 0.00023 -0.00028 -0.00005 -3.12384 D3 -0.00451 -0.00000 0.00009 -0.00011 -0.00002 -0.00453 D4 3.12511 0.00000 -0.00009 0.00019 0.00011 3.12522 D5 -2.84799 -0.00001 -0.00130 0.00031 -0.00099 -2.84899 D6 -0.76374 -0.00002 -0.00112 0.00012 -0.00100 -0.76474 D7 1.34753 0.00000 -0.00125 0.00026 -0.00099 1.34655 D8 3.00348 0.00000 0.00003 0.00039 0.00042 3.00390 D9 0.01437 -0.00001 -0.00016 -0.00008 -0.00024 0.01413 D10 -1.01480 -0.00001 0.00089 -0.00024 0.00065 -1.01415 D11 1.06323 0.00001 0.00113 -0.00028 0.00085 1.06408 D12 3.13234 -0.00001 0.00124 -0.00042 0.00082 3.13316 D13 1.93907 0.00000 0.00114 0.00033 0.00147 1.94054 D14 -2.26608 0.00002 0.00138 0.00029 0.00168 -2.26441 D15 -0.19697 0.00000 0.00149 0.00015 0.00164 -0.19533 D16 -0.02181 0.00001 0.00023 0.00007 0.00029 -0.02152 D17 3.12749 0.00000 0.00006 0.00012 0.00018 3.12766 D18 -2.99069 -0.00001 -0.00003 -0.00045 -0.00047 -2.99116 D19 0.15861 -0.00001 -0.00019 -0.00040 -0.00059 0.15802 D20 -0.00426 0.00000 -0.00029 0.00035 0.00006 -0.00420 D21 3.12423 0.00000 -0.00040 0.00050 0.00009 3.12433 D22 0.00066 -0.00000 0.00036 -0.00045 -0.00008 0.00058 D23 -3.12669 -0.00000 0.00003 -0.00018 -0.00015 -3.12685 D24 -0.00272 0.00000 0.00006 0.00006 0.00012 -0.00260 D25 3.13149 0.00000 0.00000 0.00015 0.00015 3.13163 D26 0.01859 -0.00001 -0.00017 -0.00003 -0.00020 0.01839 D27 -3.13111 -0.00000 0.00000 -0.00008 -0.00008 -3.13119 D28 -0.00978 0.00000 0.00007 -0.00002 0.00005 -0.00973 D29 3.13936 0.00000 0.00013 -0.00011 0.00002 3.13938 D30 -0.92723 0.00001 -0.00065 0.00003 -0.00062 -0.92785 D31 1.22882 0.00001 -0.00062 0.00000 -0.00061 1.22821 D32 -3.00418 0.00001 -0.00050 -0.00010 -0.00061 -3.00479 D33 -2.99732 -0.00000 -0.00087 0.00033 -0.00054 -2.99786 D34 -0.84127 -0.00000 -0.00084 0.00030 -0.00054 -0.84181 D35 1.20892 -0.00000 -0.00073 0.00020 -0.00053 1.20838 D36 1.17805 0.00000 -0.00062 0.00002 -0.00059 1.17746 D37 -2.94908 0.00000 -0.00058 -0.00001 -0.00059 -2.94967 D38 -0.89890 0.00000 -0.00047 -0.00011 -0.00058 -0.89948 D39 1.24022 0.00001 0.00003 0.00005 0.00008 1.24030 D40 -0.84047 -0.00000 -0.00025 0.00016 -0.00009 -0.84056 D41 -2.95017 0.00001 -0.00030 0.00019 -0.00011 -2.95028 D42 -2.98604 0.00001 0.00004 -0.00013 -0.00009 -2.98614 D43 1.21646 -0.00000 -0.00024 -0.00002 -0.00027 1.21619 D44 -0.89325 0.00001 -0.00029 0.00001 -0.00028 -0.89353 D45 -0.88311 -0.00000 -0.00007 0.00007 -0.00000 -0.88311 D46 -2.96380 -0.00002 -0.00035 0.00018 -0.00017 -2.96397 D47 1.20969 -0.00001 -0.00040 0.00021 -0.00019 1.20950 D48 -3.05070 -0.00002 -0.00013 0.00002 -0.00011 -3.05081 D49 0.08144 -0.00001 0.00002 -0.00013 -0.00011 0.08133 D50 1.16250 -0.00001 0.00001 0.00003 0.00003 1.16253 D51 -1.98854 -0.00001 0.00015 -0.00012 0.00003 -1.98852 D52 -0.94897 0.00001 0.00003 -0.00011 -0.00009 -0.94906 D53 2.18317 0.00001 0.00017 -0.00026 -0.00009 2.18307 D54 1.11619 -0.00000 -0.00025 0.00020 -0.00005 1.11614 D55 -0.98176 -0.00000 -0.00020 0.00013 -0.00007 -0.98184 D56 -3.07525 0.00000 -0.00029 0.00024 -0.00005 -3.07530 D57 -1.05120 0.00000 -0.00035 0.00029 -0.00006 -1.05126 D58 3.13404 0.00000 -0.00029 0.00021 -0.00008 3.13396 D59 1.04055 0.00000 -0.00038 0.00032 -0.00005 1.04049 D60 -3.12090 -0.00000 -0.00028 0.00030 0.00002 -3.12088 D61 1.06434 -0.00000 -0.00023 0.00022 -0.00000 1.06434 D62 -1.02915 -0.00000 -0.00032 0.00034 0.00002 -1.02913 D63 1.88396 -0.00001 -0.00117 0.00002 -0.00116 1.88280 D64 -1.24355 -0.00001 -0.00104 -0.00015 -0.00119 -1.24474 D65 -2.23478 -0.00000 -0.00121 0.00007 -0.00114 -2.23593 D66 0.92090 -0.00000 -0.00109 -0.00009 -0.00118 0.91972 D67 -0.15014 -0.00000 -0.00134 0.00011 -0.00123 -0.15138 D68 3.00553 -0.00000 -0.00121 -0.00005 -0.00127 3.00427 D69 -0.00530 -0.00000 -0.00022 0.00014 -0.00008 -0.00538 D70 3.12793 0.00000 0.00000 -0.00008 -0.00008 3.12785 D71 -3.13780 -0.00000 -0.00036 0.00028 -0.00008 -3.13787 D72 -0.00457 -0.00000 -0.00014 0.00006 -0.00007 -0.00464 D73 -3.13029 0.00000 -0.00002 0.00009 0.00007 -3.13022 D74 0.01812 -0.00000 0.00005 0.00003 0.00008 0.01821 D75 0.00241 0.00000 0.00011 -0.00005 0.00007 0.00248 D76 -3.13235 0.00000 0.00018 -0.00011 0.00008 -3.13227 D77 3.13646 0.00000 0.00027 -0.00024 0.00003 3.13649 D78 -0.00258 0.00000 0.00020 -0.00019 0.00001 -0.00257 D79 0.00308 -0.00000 0.00005 -0.00003 0.00002 0.00310 D80 -3.13596 -0.00000 -0.00002 0.00002 0.00000 -3.13596 D81 0.00104 -0.00000 -0.00001 0.00000 -0.00001 0.00103 D82 -3.14106 -0.00000 -0.00007 0.00006 -0.00001 -3.14107 D83 3.13566 -0.00000 -0.00008 0.00006 -0.00002 3.13564 D84 -0.00644 0.00000 -0.00014 0.00012 -0.00002 -0.00646 D85 0.00323 0.00000 -0.00027 0.00033 0.00006 0.00330 D86 -3.12514 -0.00000 -0.00008 -0.00001 -0.00008 -3.12522 D87 3.12931 0.00000 0.00010 0.00005 0.00014 3.12945 D88 0.00094 -0.00000 0.00029 -0.00029 -0.00000 0.00094 D89 -2.95857 -0.00001 -0.00054 -0.00054 -0.00108 -2.95965 D90 0.18558 -0.00001 -0.00052 -0.00056 -0.00108 0.18450 D91 0.19911 -0.00001 -0.00092 -0.00024 -0.00116 0.19795 D92 -2.93993 -0.00001 -0.00091 -0.00026 -0.00116 -2.94109 D93 -3.14103 -0.00000 0.00009 -0.00010 -0.00001 -3.14104 D94 0.00071 0.00000 0.00006 -0.00002 0.00004 0.00074 D95 -0.00201 -0.00000 0.00017 -0.00016 0.00001 -0.00200 D96 3.13973 0.00000 0.00013 -0.00008 0.00006 3.13978 D97 3.13905 0.00000 -0.00011 0.00012 0.00001 3.13906 D98 -0.00268 0.00000 -0.00008 0.00004 -0.00004 -0.00272 D99 -0.00204 0.00000 -0.00006 0.00006 0.00000 -0.00203 D100 3.13941 -0.00000 -0.00002 -0.00002 -0.00004 3.13937 D101 -3.13040 -0.00000 -0.00005 -0.00003 -0.00008 -3.13048 D102 0.02484 -0.00000 -0.00004 -0.00010 -0.00014 0.02471 D103 0.00864 -0.00000 -0.00006 -0.00002 -0.00008 0.00857 D104 -3.11930 -0.00000 -0.00005 -0.00009 -0.00014 -3.11943 D105 3.13210 0.00000 0.00003 0.00004 0.00007 3.13217 D106 -0.00603 0.00000 0.00001 0.00006 0.00007 -0.00596 D107 -0.00701 0.00000 0.00004 0.00002 0.00007 -0.00694 D108 3.13805 0.00000 0.00002 0.00004 0.00007 3.13811 D109 -0.00442 0.00000 0.00003 0.00001 0.00004 -0.00438 D110 -3.13940 -0.00000 0.00001 -0.00002 -0.00001 -3.13941 D111 3.12370 0.00000 0.00002 0.00008 0.00010 3.12380 D112 -0.01128 0.00000 0.00000 0.00005 0.00005 -0.01123 D113 0.00118 -0.00000 0.00000 -0.00003 -0.00002 0.00116 D114 -3.13820 -0.00000 -0.00002 0.00001 -0.00001 -3.13821 D115 3.13925 -0.00000 0.00002 -0.00004 -0.00002 3.13923 D116 -0.00013 -0.00000 -0.00000 -0.00001 -0.00001 -0.00014 D117 -0.00155 -0.00000 0.00002 -0.00001 0.00001 -0.00154 D118 -3.14027 -0.00000 0.00004 -0.00005 -0.00001 -3.14028 D119 3.13348 -0.00000 0.00004 0.00002 0.00005 3.13353 D120 -0.00525 0.00000 0.00006 -0.00002 0.00004 -0.00521 D121 0.00316 0.00000 -0.00003 0.00002 -0.00001 0.00314 D122 -3.14131 0.00000 -0.00005 0.00005 -0.00000 -3.14131 D123 -3.14063 0.00000 -0.00001 -0.00002 -0.00003 -3.14066 D124 -0.00191 0.00000 -0.00003 0.00002 -0.00001 -0.00192 Item Value Threshold Converged? Maximum Force 0.000079 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.009695 0.000006 NO RMS Displacement 0.001880 0.000004 NO Predicted change in Energy=-2.127352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756106 -1.647709 2.626127 2 9 0 -3.560508 -0.991587 1.760251 3 9 0 -6.956729 -0.899543 -1.467194 4 8 0 -0.769470 0.263602 -1.212771 5 7 0 -2.124467 1.985264 0.756908 6 7 0 1.552698 -1.074325 0.259341 7 7 0 -1.844421 2.693290 -0.358725 8 7 0 -3.712589 3.485276 0.626905 9 7 0 8.601270 0.954586 -1.737721 10 6 0 -1.495125 -0.220910 -0.107419 11 6 0 -0.875486 -1.589265 0.300955 12 6 0 -1.368775 0.791973 1.058630 13 6 0 -2.971211 -0.418845 -0.465495 14 6 0 -0.803260 -2.541628 -0.893944 15 6 0 0.485808 -1.415628 0.912847 16 6 0 -3.933710 -0.789163 0.474134 17 6 0 -3.418672 -0.220562 -1.772673 18 6 0 2.651200 -0.970688 1.080597 19 6 0 -5.275101 -0.956869 0.169684 20 6 0 -4.754497 -0.378508 -2.130360 21 6 0 -3.245619 2.459466 1.320214 22 6 0 2.406334 -1.244338 2.403857 23 6 0 -5.662869 -0.744136 -1.146817 24 6 0 3.937270 -0.573195 0.495382 25 6 0 -2.825369 3.581462 -0.390517 26 6 0 5.135641 -0.654443 1.220921 27 6 0 3.972796 -0.095800 -0.823778 28 6 0 6.336778 -0.261271 0.652550 29 6 0 5.168886 0.298559 -1.403357 30 6 0 6.358623 0.219201 -0.665534 31 6 0 7.595054 0.624273 -1.256395 32 1 0 -1.536741 -2.013567 1.063773 33 1 0 -0.316211 1.058754 1.179502 34 1 0 -1.746314 0.385012 1.995367 35 1 0 -0.130381 -2.139992 -1.652908 36 1 0 -1.793681 -2.676199 -1.336773 37 1 0 -0.429137 -3.518284 -0.576020 38 1 0 -0.976988 1.214900 -1.287624 39 1 0 -2.686019 0.059201 -2.521575 40 1 0 -5.989548 -1.240677 0.933683 41 1 0 -5.092689 -0.222655 -3.149010 42 1 0 -3.670265 2.037373 2.220008 43 1 0 3.089315 -1.220051 3.241594 44 1 0 -2.892137 4.323990 -1.173501 45 1 0 5.135834 -1.039849 2.235659 46 1 0 3.045038 -0.037348 -1.382964 47 1 0 7.260722 -0.328308 1.217931 48 1 0 5.190210 0.669981 -2.422966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451224 0.000000 3 F 8.763724 4.686064 0.000000 4 O 4.551662 4.266644 6.300778 0.000000 5 N 4.999018 3.454063 6.051405 2.946146 0.000000 6 N 2.562226 5.329583 8.684574 3.057717 4.809387 7 N 5.875062 4.584030 6.346089 2.790752 1.350690 8 N 7.093212 4.620596 5.842631 4.735561 2.188394 9 N 9.346748 12.803602 15.670428 9.410834 11.060149 10 C 3.817862 2.889281 5.669097 1.408236 2.451600 11 C 2.841115 3.113858 6.370525 2.394936 3.813805 12 C 3.595027 2.911538 6.361309 2.407822 1.444317 13 C 4.996111 2.372605 4.137491 2.423183 2.826834 14 C 3.952419 4.129139 6.394547 2.823492 4.996364 15 C 1.749928 4.155788 7.830856 2.985597 4.289979 16 C 5.230923 1.354383 3.594382 3.737161 3.324270 17 C 6.230165 3.618860 3.615547 2.750668 3.597140 18 C 2.537400 6.248814 9.940251 4.299301 5.625782 19 C 6.548804 2.339004 2.347452 4.868413 4.350572 20 C 7.389302 4.115621 2.358197 4.139410 4.565172 21 C 5.881165 3.493215 5.729304 4.167631 1.341329 22 C 1.713290 6.006772 10.137597 5.043770 5.802665 23 C 7.500320 3.596137 1.341964 4.996523 4.857375 24 C 3.976740 7.615223 11.074179 5.076556 6.584737 25 C 7.019354 5.106761 6.189247 3.988861 2.087030 26 C 4.705476 8.719378 12.389974 6.452597 7.739027 27 C 4.965618 8.014381 10.977910 4.771748 6.633703 28 C 6.079565 9.985822 13.476574 7.365710 8.755026 29 C 6.284689 9.374177 12.184829 5.941516 7.791323 30 C 6.760812 10.282976 13.386294 7.149207 8.780953 31 C 8.185786 11.668664 14.632869 8.372411 10.018721 32 H 2.798563 2.371741 6.084662 3.310114 4.053424 33 H 3.250774 3.881576 7.411910 2.561383 2.075282 34 H 3.285106 2.289455 6.386536 3.355758 2.058540 35 H 4.397538 4.973355 6.940622 2.525751 5.177000 36 H 4.823255 3.943495 5.461738 3.115576 5.120758 37 H 3.893276 4.652725 7.089532 3.850187 5.910998 38 H 5.149330 4.564286 6.345110 0.976543 2.467849 39 H 6.423441 4.494766 4.502208 2.329787 3.843633 40 H 6.966627 2.577886 2.610752 5.841176 5.037539 41 H 8.342146 5.199970 2.600255 4.761900 5.379726 42 H 5.773866 3.065619 5.746458 4.831650 2.129053 43 H 2.450623 6.816650 11.099478 6.077237 6.605394 44 H 7.962917 6.108108 6.625139 4.581922 3.128169 45 H 4.438916 8.709460 12.647564 6.961557 8.003123 46 H 4.889303 7.377236 10.039214 3.830145 5.949268 47 H 6.784825 10.855093 14.480059 8.410865 9.677134 48 H 7.108186 9.840487 12.285156 6.094876 8.083692 6 7 8 9 10 6 N 0.000000 7 N 5.110514 0.000000 8 N 6.974835 2.255829 0.000000 9 N 7.601782 10.678819 12.791676 0.000000 10 C 3.186229 2.945798 4.380890 10.294506 0.000000 11 C 2.482533 4.440078 5.822917 10.021790 1.556636 12 C 3.557659 2.418706 3.596350 10.356052 1.549699 13 C 4.628260 3.311561 4.121303 11.722934 1.531740 14 C 3.005592 5.364218 6.862998 10.068796 2.546179 15 C 1.296847 4.891837 6.459656 8.860257 2.528317 16 C 5.498012 4.145632 4.282880 12.847517 2.570567 17 C 5.438062 3.601118 4.424658 12.077301 2.544230 18 C 1.375466 5.975532 7.781983 6.859514 4.377848 19 C 6.829398 5.037107 4.731083 14.136673 3.860912 20 C 6.780527 4.587284 4.859723 13.427875 3.839354 21 C 6.052849 2.199288 1.323263 12.327385 3.505251 22 C 2.314421 6.419166 7.935239 7.769502 4.751346 23 C 7.358718 5.197839 4.983734 14.377082 4.327148 24 C 2.448067 6.695325 8.660764 5.392009 5.477078 25 C 6.423873 1.323676 1.353351 11.801843 4.038283 26 C 3.733419 7.900878 9.786793 4.832506 6.776392 27 C 2.826222 6.468022 8.601961 4.833360 5.516066 28 C 4.868582 8.756947 10.725067 3.509932 7.868792 29 C 4.210248 7.484147 9.651825 3.510475 6.808696 30 C 5.062165 8.573516 10.666159 2.592265 7.885844 31 C 6.456993 9.705170 11.815031 1.163293 9.201404 32 H 3.327751 4.926731 5.929793 10.928750 2.141738 33 H 2.981534 2.715378 4.210553 9.383097 2.164150 34 H 4.003365 3.298413 3.917980 11.015119 2.202714 35 H 2.761358 5.288994 7.047936 9.264196 2.816724 36 H 4.038792 5.458073 6.745518 11.018093 2.762045 37 H 3.255524 6.374473 7.828023 10.144179 3.496940 38 H 3.746061 1.949597 4.037764 9.592360 1.929482 39 H 5.194718 3.510645 4.764952 11.349847 2.706444 40 H 7.574160 5.859053 5.254835 14.994917 4.724792 41 H 7.516873 5.180702 5.469092 13.816734 4.711024 42 H 6.387975 3.227042 2.153181 12.939343 3.904868 43 H 3.358014 7.253846 8.674249 7.739785 5.764656 44 H 7.138026 2.102559 2.148965 11.990397 4.872812 45 H 4.092173 8.330133 10.067742 5.636911 7.080274 46 H 2.449401 5.693176 7.881242 5.655219 4.719511 47 H 5.835835 9.722115 11.632123 3.489809 8.856237 48 H 4.844468 7.605321 9.822802 3.490829 7.130859 11 12 13 14 15 11 C 0.000000 12 C 2.547097 0.000000 13 C 2.519800 2.521277 0.000000 14 C 1.529704 3.904516 3.064275 0.000000 15 C 1.502559 2.886907 3.852841 2.488789 0.000000 16 C 3.165895 3.069287 1.395150 3.839595 4.485205 17 C 3.555429 3.639173 1.395797 3.605536 4.887245 18 C 3.664422 4.389493 5.857169 4.277845 2.216987 19 C 4.446771 4.371277 2.449660 4.862111 5.826734 20 C 4.735394 4.796124 2.439982 4.671197 6.147969 21 C 4.800901 2.524184 3.398343 5.989871 5.394984 22 C 3.912993 4.495291 6.150822 4.781208 2.437390 23 C 5.072409 5.065854 2.795539 5.187554 6.519153 24 C 4.922684 5.507726 6.976691 5.317668 3.577228 25 C 5.569254 3.464526 4.003667 6.467966 6.134619 26 C 6.152550 6.665275 8.283752 6.580629 4.721786 27 C 5.196277 5.732711 6.960744 5.366350 4.113016 28 C 7.341930 7.787796 9.376221 7.653223 5.969435 29 C 6.557666 7.003274 8.225291 6.632698 5.498587 30 C 7.519108 7.938103 9.353765 7.678992 6.297135 31 C 8.892420 9.259465 10.647045 8.982538 7.707671 32 H 1.095072 2.810569 2.634293 2.156269 2.114478 33 H 2.845460 1.092553 3.455190 4.183198 2.614748 34 H 2.743564 1.088866 2.863984 4.219323 3.065374 35 H 2.162420 4.181205 3.527408 1.090919 2.736329 36 H 2.169484 4.236357 2.690975 1.093225 3.441788 37 H 2.165509 4.704606 4.010097 1.093116 2.734048 38 H 3.224474 2.416045 2.705909 3.781094 3.728475 39 H 3.736595 3.884579 2.130100 3.599760 4.902128 40 H 5.164832 5.049636 3.426875 5.650688 6.477752 41 H 5.617356 5.709750 3.426429 5.372351 7.002964 42 H 4.964480 2.862984 3.705889 6.235676 5.559210 43 H 4.950083 5.356131 7.149434 5.831070 3.498508 44 H 6.419306 4.447267 4.796041 7.181801 6.979010 45 H 6.338840 6.859366 8.567733 6.879142 4.849101 46 H 4.540323 5.111839 6.097748 4.617354 3.704060 47 H 8.284246 8.703368 10.369887 8.624767 6.868391 48 H 7.022578 7.426754 8.463216 6.969507 6.132603 16 17 18 19 20 16 C 0.000000 17 C 2.374176 0.000000 18 C 6.615269 6.748865 0.000000 19 C 1.385693 2.785898 7.978483 0.000000 20 C 2.761470 1.391875 8.093532 2.428113 0.000000 21 C 3.426793 4.096150 6.826115 4.136890 4.715641 22 C 6.642829 7.240318 1.373266 8.004912 8.519759 23 C 2.370549 2.387938 8.610252 1.388811 1.387869 24 C 7.873971 7.705732 1.467806 9.226108 9.081809 25 C 4.591122 4.088734 7.271798 5.187626 4.736027 26 C 9.101042 9.073375 2.508416 10.468052 10.446151 27 C 8.042274 7.453171 2.477638 9.340879 8.829084 28 C 10.285593 10.052471 3.777564 11.642713 11.435678 29 C 9.357636 8.611157 3.757627 10.636137 9.972987 30 C 10.404219 9.849601 4.267294 11.722810 11.225169 31 C 11.743293 11.058140 5.696238 13.045099 12.420983 32 H 2.755413 3.847331 4.315870 3.986394 4.819736 33 H 4.122941 4.469592 3.596379 5.447298 5.720078 34 H 2.911622 4.166729 4.691785 4.193579 5.162728 35 H 4.562275 3.809384 4.071427 5.584780 4.971240 36 H 3.379351 2.976702 5.339421 4.164829 3.830874 37 H 4.564314 4.609150 4.327020 5.531753 5.566229 38 H 3.982746 2.873612 4.852733 5.031313 4.185538 39 H 3.354210 1.084390 6.520906 3.870222 2.150172 40 H 2.154419 3.869677 8.646213 1.083825 3.414242 41 H 3.845951 2.167174 8.855334 3.403833 1.084579 42 H 3.332684 4.593808 7.092785 3.967973 5.092911 43 H 7.560911 8.276215 2.219016 8.914558 9.544185 44 H 5.472103 4.614023 7.990191 5.947280 5.147568 45 H 9.242426 9.482485 2.740868 10.614269 10.831350 46 H 7.260645 6.478039 2.663713 8.513575 7.842687 47 H 11.228576 11.090751 4.656093 12.595267 12.473133 48 H 9.683399 8.679217 4.627454 10.903725 10.004107 21 22 23 24 25 21 C 0.000000 22 C 6.843758 0.000000 23 C 4.710882 8.830036 0.000000 24 C 7.840363 2.537021 9.741084 0.000000 25 C 2.088561 7.646410 5.228211 7.986193 0.000000 26 C 8.941578 3.032562 11.055409 1.403246 9.160639 27 C 7.951831 3.767037 9.662854 1.403336 7.741125 28 C 9.983513 4.413829 12.143411 2.424796 9.989971 29 C 9.104464 4.950465 10.884849 2.425292 8.701230 30 C 10.059993 5.213799 12.069629 2.799744 9.783973 31 C 11.292788 6.619061 13.328807 4.228716 10.866459 32 H 4.795212 4.235019 4.850061 5.688809 5.922826 33 H 3.250112 3.770349 6.103190 4.606884 3.889072 34 H 2.647095 4.479523 5.146621 5.955774 4.132081 35 H 6.300728 4.867696 5.728260 4.859609 6.449156 36 H 5.961775 5.803677 4.328922 6.373636 6.412340 37 H 6.874720 4.700042 5.950938 5.374660 7.495514 38 H 3.673752 5.578687 5.080859 5.525064 3.133995 39 H 4.564402 7.203551 3.375936 7.305472 4.119120 40 H 4.622728 8.523629 2.163737 9.958884 5.917648 41 H 5.529865 9.386880 2.146118 9.743954 5.217407 42 H 1.080794 6.908580 4.800289 8.225812 3.148476 43 H 7.573767 1.081136 9.802315 2.946036 8.439801 44 H 3.133691 8.478064 5.776121 8.567870 1.081144 45 H 9.128637 2.742312 11.319920 2.163997 9.572568 46 H 7.287909 4.025516 8.739735 2.147416 6.967238 47 H 10.870389 5.080414 13.144738 3.409894 10.936298 48 H 9.400898 5.891758 11.018966 3.410587 8.766817 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385770 2.792013 0.000000 29 C 2.792159 1.386384 2.429843 0.000000 30 C 2.411981 2.411729 1.403095 1.402197 0.000000 31 C 3.717650 3.718389 2.451839 2.452342 1.428972 32 H 6.811212 6.131532 8.076631 7.509866 8.385257 33 H 5.714845 4.872547 6.803118 6.110266 6.975845 34 H 7.002966 6.394292 8.219319 7.705763 8.532168 35 H 6.180351 4.658566 7.118208 5.838753 6.974803 36 H 7.657990 6.338287 8.711697 7.571721 8.677210 37 H 6.511324 5.581380 7.608885 6.825733 7.749226 38 H 6.866694 5.141347 7.709380 6.214889 7.428971 39 H 8.700226 6.873598 9.570195 7.937709 9.234503 40 H 11.144327 10.180752 12.368371 11.503984 12.536589 41 H 11.131104 9.359798 12.045168 10.422038 11.725845 42 H 9.262183 8.498908 10.386607 9.709935 10.592955 43 H 2.930952 4.309492 4.262443 5.310966 5.293909 44 H 9.744910 8.172158 10.465752 9.013158 10.133305 45 H 1.085464 3.406470 2.134171 3.877482 3.390773 46 H 3.395828 1.084823 3.876727 2.150344 3.400055 47 H 2.149963 3.877253 1.085274 3.411728 2.158932 48 H 3.877498 2.150796 3.411840 1.085363 2.157999 31 32 33 34 35 31 C 0.000000 32 H 9.784226 0.000000 33 H 8.289179 3.307907 0.000000 34 H 9.894057 2.581661 1.778977 0.000000 35 H 8.214666 3.061729 4.276571 4.721948 0.000000 36 H 9.952283 2.503542 4.739666 4.525088 1.775958 37 H 9.056011 2.485937 4.903457 4.856203 1.774439 38 H 8.592423 4.033038 2.558851 3.472551 3.479293 39 H 10.374028 4.297897 4.507002 4.625145 3.481711 40 H 13.885817 4.521258 6.126546 4.666377 6.467539 41 H 12.856054 5.796522 6.572121 6.167018 5.526210 42 H 11.873906 4.722173 3.645548 2.546046 6.706760 43 H 6.628357 5.174261 4.587241 5.245246 5.930336 44 H 11.120969 6.856175 4.778471 5.183647 7.045580 45 H 4.583831 6.844319 5.936699 7.032206 6.638094 46 H 4.599610 5.557398 4.366425 5.877802 3.818019 47 H 2.672354 8.958751 7.702943 9.068623 8.133408 48 H 2.673248 8.038076 6.591631 8.229110 6.066105 36 37 38 39 40 36 H 0.000000 37 H 1.774777 0.000000 38 H 3.976187 4.817630 0.000000 39 H 3.111661 4.655867 2.403968 0.000000 40 H 4.982067 6.195552 6.007481 4.953968 0.000000 41 H 4.493054 6.263399 4.740287 2.503034 4.302222 42 H 6.195968 7.013417 4.498187 5.231110 4.216553 43 H 6.850217 5.677637 6.555732 8.258636 9.367637 44 H 7.087730 8.241640 3.653390 4.477524 6.708182 45 H 7.966059 6.709477 7.407025 9.220660 11.203106 46 H 5.511703 4.983771 4.213539 5.843866 9.404180 47 H 9.696459 8.516345 8.747523 10.633518 13.284685 48 H 7.819941 7.247748 6.294464 7.900491 11.828132 41 42 43 44 45 41 H 0.000000 42 H 5.996447 0.000000 43 H 10.429756 7.572738 0.000000 44 H 5.423749 4.165334 9.274008 0.000000 45 H 11.588147 9.328286 2.287491 10.239212 0.000000 46 H 8.329217 7.898175 4.773603 7.369884 4.297775 47 H 13.102980 11.228850 4.721340 11.421180 2.461140 48 H 10.347075 10.096286 6.330341 8.957526 4.962788 46 47 48 46 H 0.000000 47 H 4.961986 0.000000 48 H 2.486701 4.305779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865287 0.0629682 0.0602771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.3273300343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2730185737 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000027 -0.000050 -0.000143 Rot= 1.000000 0.000021 -0.000007 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3495 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 812 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857360 A.U. after 7 cycles NFock= 7 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 0.000014073 -0.000007914 0.000033691 2 9 0.000004162 -0.000006544 -0.000001117 3 9 0.000009574 0.000000856 0.000000699 4 8 -0.000015735 -0.000014773 -0.000004546 5 7 0.000003378 -0.000020253 -0.000024019 6 7 -0.000006324 -0.000001575 -0.000024048 7 7 -0.000010590 -0.000008373 0.000017737 8 7 -0.000036677 0.000027364 0.000013382 9 7 0.000050609 0.000004191 0.000015476 10 6 0.000028274 0.000033147 -0.000035221 11 6 -0.000014058 -0.000034845 0.000040120 12 6 0.000006804 -0.000011683 0.000019608 13 6 -0.000000838 -0.000013432 0.000056128 14 6 0.000001361 0.000014726 0.000004729 15 6 -0.000002913 0.000022337 -0.000043768 16 6 0.000007808 0.000010931 -0.000025012 17 6 -0.000018223 -0.000004059 -0.000021166 18 6 0.000020375 -0.000005233 0.000008963 19 6 0.000007310 -0.000003079 0.000009238 20 6 0.000028701 0.000013580 -0.000006476 21 6 -0.000000323 0.000021356 -0.000001695 22 6 -0.000019191 -0.000000901 -0.000009862 23 6 -0.000029494 -0.000005706 0.000011650 24 6 -0.000018739 0.000006511 0.000004706 25 6 0.000016553 -0.000006817 0.000008866 26 6 -0.000004777 -0.000012406 0.000023729 27 6 0.000008205 -0.000006201 -0.000006518 28 6 0.000028409 0.000002806 0.000002348 29 6 -0.000007827 0.000013501 -0.000035932 30 6 0.000027346 -0.000008984 0.000042488 31 6 -0.000089139 -0.000001899 -0.000048827 32 1 -0.000005398 0.000008849 -0.000013604 33 1 -0.000001471 -0.000003071 0.000006250 34 1 0.000011259 0.000004490 0.000005832 35 1 0.000002753 -0.000001537 -0.000011679 36 1 0.000004240 0.000001778 0.000002954 37 1 -0.000000492 0.000003694 0.000003110 38 1 0.000003862 0.000000178 -0.000001615 39 1 -0.000005895 0.000001239 -0.000002619 40 1 -0.000002092 -0.000000108 0.000001566 41 1 -0.000001876 0.000001352 -0.000001364 42 1 0.000009008 -0.000009456 -0.000008552 43 1 -0.000004629 -0.000006404 0.000002643 44 1 0.000001403 -0.000002943 0.000005080 45 1 0.000004183 0.000006447 -0.000014211 46 1 0.000004935 0.000002532 0.000000387 47 1 -0.000005636 -0.000002254 -0.000002029 48 1 -0.000002246 -0.000001413 0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089139 RMS 0.000017829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084928 RMS 0.000010054 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= -7.99D-08 DEPred=-2.13D-07 R= 3.76D-01 Trust test= 3.76D-01 RLast= 5.87D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00370 0.00515 0.00664 0.00877 Eigenvalues --- 0.01001 0.01188 0.01321 0.01509 0.01675 Eigenvalues --- 0.01701 0.01716 0.01799 0.01862 0.01991 Eigenvalues --- 0.02057 0.02062 0.02123 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02180 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02249 Eigenvalues --- 0.02261 0.02401 0.02434 0.02501 0.02546 Eigenvalues --- 0.02578 0.02741 0.03980 0.04869 0.05142 Eigenvalues --- 0.05467 0.05645 0.05689 0.05903 0.06218 Eigenvalues --- 0.06351 0.06903 0.07896 0.09201 0.12709 Eigenvalues --- 0.14668 0.15940 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16016 0.16053 0.16112 0.16295 0.16898 Eigenvalues --- 0.17251 0.18828 0.20446 0.21959 0.22328 Eigenvalues --- 0.22589 0.23068 0.23355 0.23656 0.24131 Eigenvalues --- 0.24164 0.24522 0.24877 0.24968 0.24989 Eigenvalues --- 0.25017 0.25066 0.25219 0.25784 0.27322 Eigenvalues --- 0.27540 0.28283 0.29225 0.29420 0.29512 Eigenvalues --- 0.31240 0.32409 0.33214 0.34175 0.34403 Eigenvalues --- 0.34452 0.34495 0.34540 0.34801 0.35323 Eigenvalues --- 0.35341 0.35368 0.35392 0.35435 0.35471 Eigenvalues --- 0.35557 0.35824 0.35889 0.35893 0.36080 Eigenvalues --- 0.36624 0.39989 0.41160 0.41545 0.42236 Eigenvalues --- 0.42841 0.43347 0.44676 0.45396 0.45855 Eigenvalues --- 0.46539 0.47036 0.47359 0.47577 0.47637 Eigenvalues --- 0.47824 0.47993 0.49037 0.49400 0.52183 Eigenvalues --- 0.52743 0.53117 0.55148 0.56195 0.60250 Eigenvalues --- 0.62157 0.65239 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.38740820D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68350 0.51887 0.06413 -0.20206 -0.03391 RFO-DIIS coefs: -0.00687 -0.00863 -0.00605 -0.00897 Iteration 1 RMS(Cart)= 0.00086391 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30689 0.00003 -0.00005 0.00008 0.00003 3.30691 R2 3.23765 -0.00002 0.00004 -0.00007 -0.00003 3.23762 R3 2.55941 0.00000 -0.00001 -0.00000 -0.00001 2.55940 R4 2.53594 -0.00001 0.00001 -0.00001 -0.00000 2.53594 R5 2.66118 -0.00001 0.00002 -0.00001 0.00000 2.66118 R6 1.84540 -0.00000 0.00001 -0.00000 0.00000 1.84540 R7 2.55244 -0.00003 0.00005 -0.00009 -0.00004 2.55240 R8 2.72936 0.00001 -0.00001 0.00004 0.00003 2.72939 R9 2.53474 0.00002 -0.00004 0.00005 0.00001 2.53476 R10 2.45069 0.00001 -0.00001 0.00003 0.00001 2.45070 R11 2.59925 0.00002 -0.00003 0.00005 0.00002 2.59927 R12 2.50139 0.00000 -0.00000 0.00001 0.00000 2.50139 R13 2.50060 0.00001 0.00002 -0.00000 0.00001 2.50062 R14 2.55746 0.00001 -0.00002 0.00003 0.00001 2.55747 R15 2.19831 0.00004 -0.00002 0.00004 0.00002 2.19832 R16 2.94162 -0.00000 -0.00004 0.00002 -0.00002 2.94160 R17 2.92851 0.00001 -0.00007 0.00012 0.00005 2.92855 R18 2.89457 -0.00000 -0.00006 0.00007 0.00001 2.89458 R19 2.89072 -0.00001 0.00003 -0.00004 -0.00002 2.89071 R20 2.83942 -0.00001 0.00004 -0.00005 -0.00001 2.83941 R21 2.06939 -0.00001 0.00005 -0.00007 -0.00002 2.06937 R22 2.06463 -0.00000 0.00000 -0.00001 -0.00000 2.06462 R23 2.05766 -0.00000 0.00001 -0.00001 -0.00000 2.05766 R24 2.63645 -0.00002 -0.00000 -0.00001 -0.00001 2.63644 R25 2.63767 0.00002 -0.00005 0.00007 0.00003 2.63770 R26 2.06154 0.00001 -0.00002 0.00003 0.00001 2.06155 R27 2.06590 -0.00001 0.00001 -0.00002 -0.00001 2.06588 R28 2.06569 -0.00000 0.00001 -0.00001 -0.00001 2.06568 R29 2.61858 -0.00000 0.00000 -0.00001 -0.00001 2.61857 R30 2.63026 -0.00002 0.00002 -0.00003 -0.00001 2.63025 R31 2.04920 -0.00000 0.00001 -0.00001 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00001 0.00001 2.59510 R33 2.77375 -0.00000 0.00000 0.00000 0.00000 2.77376 R34 2.62447 0.00000 -0.00000 0.00002 0.00001 2.62449 R35 2.04813 0.00000 -0.00001 0.00001 0.00000 2.04814 R36 2.62269 0.00002 -0.00002 0.00004 0.00002 2.62271 R37 2.04956 0.00000 -0.00001 0.00001 0.00001 2.04956 R38 2.04240 -0.00001 0.00002 -0.00004 -0.00002 2.04239 R39 2.04305 -0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65175 0.00002 -0.00003 0.00005 0.00003 2.65178 R41 2.65192 0.00001 -0.00003 0.00006 0.00003 2.65195 R42 2.04307 -0.00000 0.00002 -0.00002 -0.00001 2.04306 R43 2.61873 0.00001 -0.00001 0.00002 0.00000 2.61873 R44 2.05123 -0.00001 0.00002 -0.00005 -0.00002 2.05121 R45 2.61989 -0.00001 0.00002 -0.00003 -0.00001 2.61987 R46 2.05002 -0.00001 0.00001 -0.00003 -0.00001 2.05001 R47 2.65147 0.00001 -0.00002 0.00004 0.00002 2.65149 R48 2.05087 -0.00000 0.00001 -0.00001 -0.00000 2.05087 R49 2.64977 0.00001 -0.00003 0.00004 0.00002 2.64979 R50 2.05104 -0.00000 0.00000 -0.00001 -0.00000 2.05104 R51 2.70037 -0.00002 0.00004 -0.00007 -0.00003 2.70033 A1 1.56133 -0.00001 0.00003 -0.00004 -0.00001 1.56132 A2 1.86066 0.00001 0.00005 -0.00007 -0.00002 1.86065 A3 2.09111 0.00001 0.00002 0.00004 0.00006 2.09117 A4 1.91225 -0.00001 -0.00000 -0.00001 -0.00002 1.91223 A5 2.26749 0.00000 -0.00003 0.00005 0.00002 2.26751 A6 1.95625 -0.00002 0.00004 -0.00007 -0.00003 1.95622 A7 1.79047 0.00001 0.00009 -0.00010 -0.00001 1.79047 A8 1.79019 -0.00003 0.00016 -0.00023 -0.00007 1.79012 A9 1.87889 0.00001 -0.00000 0.00000 0.00000 1.87889 A10 1.90045 0.00001 -0.00001 0.00013 0.00012 1.90056 A11 1.93643 -0.00000 0.00002 0.00003 0.00005 1.93648 A12 1.92271 -0.00002 0.00004 -0.00011 -0.00007 1.92264 A13 1.90852 -0.00001 0.00005 -0.00013 -0.00008 1.90843 A14 1.91657 0.00001 -0.00009 0.00007 -0.00002 1.91655 A15 1.94029 0.00001 0.00003 -0.00001 0.00001 1.94031 A16 1.94539 -0.00000 0.00002 -0.00004 -0.00001 1.94537 A17 1.85769 -0.00001 0.00002 -0.00005 -0.00003 1.85766 A18 1.92546 -0.00000 0.00000 -0.00000 0.00000 1.92546 A19 1.90860 0.00000 -0.00002 0.00002 0.00000 1.90860 A20 1.88407 0.00001 -0.00006 0.00008 0.00003 1.88410 A21 1.91788 0.00001 -0.00008 0.00016 0.00008 1.91796 A22 1.90227 0.00000 0.00005 -0.00004 0.00001 1.90228 A23 1.88293 -0.00001 -0.00001 -0.00004 -0.00005 1.88288 A24 1.89799 -0.00000 0.00002 0.00001 0.00003 1.89802 A25 1.95493 0.00000 -0.00005 0.00003 -0.00002 1.95492 A26 1.90723 -0.00000 0.00007 -0.00012 -0.00005 1.90718 A27 2.14323 0.00000 -0.00007 0.00004 -0.00003 2.14320 A28 2.10540 0.00000 0.00003 0.00000 0.00003 2.10544 A29 2.03452 -0.00000 0.00004 -0.00004 -0.00001 2.03451 A30 1.92128 0.00001 -0.00007 0.00014 0.00007 1.92135 A31 1.92866 -0.00000 0.00003 -0.00005 -0.00002 1.92864 A32 1.92327 -0.00001 0.00004 -0.00008 -0.00005 1.92323 A33 1.89896 -0.00000 0.00001 -0.00001 -0.00000 1.89896 A34 1.89671 -0.00000 -0.00001 0.00001 0.00000 1.89672 A35 1.89431 0.00000 0.00000 -0.00000 -0.00000 1.89431 A36 1.98362 0.00001 -0.00003 0.00005 0.00002 1.98364 A37 2.12154 -0.00003 0.00007 -0.00012 -0.00004 2.12150 A38 2.17795 0.00002 -0.00004 0.00007 0.00003 2.17798 A39 2.08188 -0.00001 -0.00002 0.00001 -0.00002 2.08186 A40 2.04574 -0.00000 0.00005 -0.00005 0.00001 2.04575 A41 2.15554 0.00001 -0.00003 0.00004 0.00001 2.15555 A42 2.13201 0.00000 -0.00002 0.00002 0.00000 2.13201 A43 2.05650 0.00001 -0.00002 0.00005 0.00003 2.05653 A44 2.09466 -0.00001 0.00003 -0.00007 -0.00003 2.09463 A45 2.00194 0.00000 -0.00000 0.00001 0.00000 2.00195 A46 2.07385 -0.00000 -0.00002 0.00003 0.00001 2.07386 A47 2.20729 0.00000 0.00003 -0.00004 -0.00001 2.20727 A48 2.04881 -0.00000 0.00000 -0.00001 -0.00000 2.04880 A49 2.11172 0.00000 -0.00000 0.00001 0.00001 2.11174 A50 2.12265 -0.00000 -0.00000 -0.00000 -0.00001 2.12265 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12271 0.00000 -0.00000 -0.00000 -0.00000 2.12270 A53 2.09366 -0.00000 0.00000 0.00000 0.00001 2.09367 A54 1.92729 0.00002 -0.00009 0.00014 0.00005 1.92735 A55 2.14120 -0.00002 0.00008 -0.00013 -0.00005 2.14115 A56 2.21467 0.00000 0.00001 -0.00001 -0.00000 2.21466 A57 1.92162 0.00001 -0.00004 0.00006 0.00002 1.92164 A58 2.10975 -0.00001 0.00003 -0.00007 -0.00004 2.10970 A59 2.25175 0.00000 0.00001 0.00002 0.00003 2.25177 A60 2.06891 0.00001 -0.00002 0.00002 0.00000 2.06891 A61 2.08561 -0.00000 0.00001 -0.00001 -0.00000 2.08560 A62 2.12867 -0.00001 0.00001 -0.00001 -0.00000 2.12867 A63 2.12520 0.00000 0.00003 -0.00004 -0.00001 2.12519 A64 2.08184 -0.00000 -0.00001 0.00002 0.00001 2.08185 A65 2.07614 0.00000 -0.00001 0.00002 0.00000 2.07614 A66 2.00434 0.00001 -0.00015 0.00020 0.00005 2.00439 A67 2.12233 -0.00001 0.00008 -0.00012 -0.00004 2.12229 A68 2.15649 -0.00001 0.00007 -0.00009 -0.00001 2.15648 A69 2.10799 -0.00000 0.00001 -0.00001 -0.00000 2.10798 A70 2.09909 0.00001 -0.00001 0.00004 0.00002 2.09912 A71 2.07603 -0.00000 0.00001 -0.00003 -0.00002 2.07600 A72 2.10782 0.00001 -0.00001 0.00002 0.00002 2.10784 A73 2.07285 -0.00000 -0.00002 0.00003 0.00001 2.07286 A74 2.10251 -0.00001 0.00003 -0.00005 -0.00002 2.10249 A75 2.08972 -0.00001 0.00004 -0.00006 -0.00002 2.08970 A76 2.10217 0.00000 0.00001 -0.00002 -0.00001 2.10217 A77 2.09127 0.00001 -0.00004 0.00008 0.00003 2.09130 A78 2.08972 -0.00001 0.00004 -0.00007 -0.00003 2.08969 A79 2.10252 0.00000 -0.00000 0.00000 0.00000 2.10252 A80 2.09095 0.00001 -0.00004 0.00007 0.00003 2.09098 A81 2.09495 0.00002 -0.00006 0.00010 0.00004 2.09499 A82 2.09321 0.00001 0.00004 -0.00005 -0.00001 2.09321 A83 2.09502 -0.00002 0.00002 -0.00005 -0.00003 2.09498 A84 3.14207 -0.00008 -0.00073 -0.00037 -0.00110 3.14097 A85 3.14111 -0.00000 -0.00010 0.00015 0.00005 3.14116 D1 0.00515 0.00000 0.00008 -0.00002 0.00006 0.00522 D2 -3.12384 -0.00000 0.00001 -0.00005 -0.00004 -3.12388 D3 -0.00453 -0.00000 0.00001 -0.00009 -0.00008 -0.00461 D4 3.12522 0.00000 -0.00002 0.00006 0.00004 3.12526 D5 -2.84899 0.00000 -0.00032 0.00005 -0.00027 -2.84926 D6 -0.76474 -0.00001 -0.00028 -0.00001 -0.00029 -0.76503 D7 1.34655 0.00001 -0.00039 0.00019 -0.00020 1.34634 D8 3.00390 0.00001 0.00007 0.00022 0.00028 3.00418 D9 0.01413 0.00000 0.00012 -0.00019 -0.00007 0.01406 D10 -1.01415 -0.00000 0.00039 -0.00045 -0.00006 -1.01422 D11 1.06408 0.00000 0.00039 -0.00037 0.00002 1.06411 D12 3.13316 -0.00001 0.00050 -0.00056 -0.00006 3.13310 D13 1.94054 0.00000 0.00032 0.00005 0.00037 1.94092 D14 -2.26441 0.00001 0.00033 0.00013 0.00046 -2.26394 D15 -0.19533 -0.00000 0.00043 -0.00006 0.00038 -0.19496 D16 -0.02152 -0.00000 -0.00013 0.00025 0.00012 -0.02140 D17 3.12766 -0.00000 -0.00006 0.00011 0.00005 3.12771 D18 -2.99116 -0.00001 -0.00008 -0.00021 -0.00029 -2.99145 D19 0.15802 -0.00001 -0.00001 -0.00035 -0.00036 0.15766 D20 -0.00420 -0.00000 -0.00015 0.00012 -0.00003 -0.00423 D21 3.12433 0.00000 -0.00008 0.00015 0.00008 3.12440 D22 0.00058 0.00000 0.00016 -0.00019 -0.00003 0.00055 D23 -3.12685 0.00000 0.00004 -0.00006 -0.00003 -3.12687 D24 -0.00260 -0.00000 -0.00007 0.00008 0.00001 -0.00259 D25 3.13163 -0.00000 -0.00005 0.00011 0.00006 3.13169 D26 0.01839 0.00000 0.00008 -0.00019 -0.00011 0.01828 D27 -3.13119 0.00000 0.00001 -0.00004 -0.00003 -3.13122 D28 -0.00973 0.00000 -0.00001 0.00007 0.00006 -0.00967 D29 3.13938 -0.00000 -0.00003 0.00004 0.00001 3.13939 D30 -0.92785 0.00001 0.00036 0.00011 0.00048 -0.92737 D31 1.22821 0.00001 0.00040 0.00007 0.00048 1.22868 D32 -3.00479 0.00001 0.00036 0.00013 0.00048 -3.00430 D33 -2.99786 -0.00000 0.00036 0.00002 0.00037 -2.99749 D34 -0.84181 -0.00000 0.00040 -0.00002 0.00038 -0.84143 D35 1.20838 -0.00000 0.00035 0.00003 0.00038 1.20877 D36 1.17746 0.00001 0.00041 0.00008 0.00049 1.17795 D37 -2.94967 0.00000 0.00045 0.00004 0.00049 -2.94918 D38 -0.89948 0.00000 0.00040 0.00009 0.00050 -0.89898 D39 1.24030 0.00000 0.00003 0.00007 0.00009 1.24039 D40 -0.84056 -0.00000 -0.00000 0.00001 0.00001 -0.84055 D41 -2.95028 0.00000 -0.00007 0.00014 0.00007 -2.95021 D42 -2.98614 0.00001 0.00004 0.00008 0.00012 -2.98602 D43 1.21619 0.00001 0.00001 0.00003 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-0.00002 -0.00007 1.06427 D62 -1.02913 -0.00000 -0.00009 0.00007 -0.00002 -1.02915 D63 1.88280 -0.00000 -0.00036 0.00001 -0.00035 1.88245 D64 -1.24474 -0.00001 -0.00044 -0.00002 -0.00046 -1.24520 D65 -2.23593 -0.00000 -0.00031 -0.00003 -0.00034 -2.23626 D66 0.91972 -0.00000 -0.00039 -0.00007 -0.00046 0.91926 D67 -0.15138 0.00000 -0.00036 0.00004 -0.00032 -0.15169 D68 3.00427 0.00000 -0.00044 0.00001 -0.00043 3.00383 D69 -0.00538 -0.00000 -0.00006 0.00002 -0.00003 -0.00542 D70 3.12785 0.00000 0.00002 -0.00000 0.00002 3.12786 D71 -3.13787 -0.00001 -0.00008 -0.00000 -0.00008 -3.13795 D72 -0.00464 -0.00000 0.00000 -0.00002 -0.00002 -0.00467 D73 -3.13022 -0.00000 -0.00005 0.00007 0.00002 -3.13020 D74 0.01821 -0.00000 -0.00003 0.00002 -0.00000 0.01821 D75 0.00248 0.00000 -0.00004 0.00010 0.00006 0.00254 D76 -3.13227 0.00000 -0.00001 0.00005 0.00004 -3.13224 D77 3.13649 0.00000 0.00010 -0.00006 0.00003 3.13653 D78 -0.00257 0.00000 0.00007 -0.00004 0.00003 -0.00254 D79 0.00310 -0.00000 0.00002 -0.00004 -0.00001 0.00309 D80 -3.13596 -0.00000 -0.00001 -0.00001 -0.00002 -3.13598 D81 0.00103 -0.00000 0.00005 -0.00010 -0.00006 0.00097 D82 -3.14107 -0.00000 -0.00001 0.00000 -0.00001 -3.14108 D83 3.13564 -0.00000 0.00002 -0.00005 -0.00003 3.13561 D84 -0.00646 0.00000 -0.00004 0.00005 0.00002 -0.00644 D85 0.00330 0.00000 -0.00010 0.00018 0.00008 0.00338 D86 -3.12522 -0.00000 -0.00007 0.00001 -0.00005 -3.12527 D87 3.12945 0.00000 0.00004 0.00004 0.00008 3.12953 D88 0.00094 -0.00000 0.00007 -0.00013 -0.00005 0.00088 D89 -2.95965 -0.00000 -0.00015 -0.00028 -0.00043 -2.96008 D90 0.18450 -0.00001 -0.00007 -0.00045 -0.00052 0.18398 D91 0.19795 -0.00000 -0.00029 -0.00014 -0.00043 0.19752 D92 -2.94109 -0.00001 -0.00022 -0.00030 -0.00052 -2.94161 D93 -3.14104 -0.00000 0.00005 -0.00008 -0.00003 -3.14107 D94 0.00074 0.00000 -0.00001 0.00003 0.00002 0.00076 D95 -0.00200 -0.00000 0.00008 -0.00010 -0.00002 -0.00202 D96 3.13978 0.00000 0.00002 0.00001 0.00002 3.13981 D97 3.13906 0.00000 -0.00008 0.00014 0.00006 3.13912 D98 -0.00272 0.00000 -0.00002 0.00003 0.00001 -0.00271 D99 -0.00203 0.00000 -0.00003 0.00004 0.00001 -0.00202 D100 3.13937 -0.00000 0.00003 -0.00007 -0.00004 3.13933 D101 -3.13048 -0.00000 0.00004 -0.00013 -0.00009 -3.13057 D102 0.02471 -0.00000 0.00004 -0.00016 -0.00012 0.02459 D103 0.00857 0.00000 -0.00004 0.00003 -0.00000 0.00856 D104 -3.11943 -0.00000 -0.00004 0.00001 -0.00003 -3.11947 D105 3.13217 0.00000 -0.00005 0.00013 0.00009 3.13225 D106 -0.00596 0.00000 -0.00005 0.00014 0.00009 -0.00587 D107 -0.00694 -0.00000 0.00003 -0.00003 0.00000 -0.00694 D108 3.13811 -0.00000 0.00003 -0.00002 0.00001 3.13812 D109 -0.00438 -0.00000 0.00002 -0.00002 -0.00000 -0.00438 D110 -3.13941 0.00000 -0.00000 0.00000 0.00000 -3.13941 D111 3.12380 0.00000 0.00002 0.00001 0.00003 3.12383 D112 -0.01123 0.00000 0.00000 0.00003 0.00003 -0.01120 D113 0.00116 0.00000 -0.00001 0.00001 0.00001 0.00116 D114 -3.13821 -0.00000 0.00000 -0.00001 -0.00001 -3.13823 D115 3.13923 0.00000 -0.00001 0.00001 0.00000 3.13923 D116 -0.00014 -0.00000 0.00000 -0.00002 -0.00002 -0.00016 D117 -0.00154 0.00000 0.00001 0.00000 0.00001 -0.00153 D118 -3.14028 0.00000 -0.00001 0.00003 0.00002 -3.14026 D119 3.13353 -0.00000 0.00003 -0.00002 0.00001 3.13354 D120 -0.00521 0.00000 0.00001 0.00001 0.00002 -0.00519 D121 0.00314 -0.00000 -0.00001 0.00000 -0.00001 0.00313 D122 -3.14131 -0.00000 0.00000 -0.00002 -0.00002 -3.14133 D123 -3.14066 0.00000 -0.00002 0.00003 0.00001 -3.14065 D124 -0.00192 -0.00000 -0.00001 -0.00000 -0.00001 -0.00193 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003321 0.000006 NO RMS Displacement 0.000864 0.000004 NO Predicted change in Energy=-1.065190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755705 -1.647037 2.625678 2 9 0 -3.559748 -0.992113 1.760191 3 9 0 -6.957200 -0.900226 -1.465968 4 8 0 -0.769918 0.263782 -1.213628 5 7 0 -2.124617 1.985358 0.756746 6 7 0 1.552804 -1.074104 0.258918 7 7 0 -1.845027 2.693654 -0.358808 8 7 0 -3.712717 3.485566 0.627882 9 7 0 8.602648 0.953091 -1.736070 10 6 0 -1.495231 -0.220733 -0.108051 11 6 0 -0.875407 -1.589032 0.300191 12 6 0 -1.368684 0.792096 1.058056 13 6 0 -2.971409 -0.418875 -0.465657 14 6 0 -0.802844 -2.541206 -0.894828 15 6 0 0.485765 -1.415231 0.912290 16 6 0 -3.933489 -0.789520 0.474263 17 6 0 -3.419391 -0.220516 -1.772660 18 6 0 2.651136 -0.970357 1.080404 19 6 0 -5.274957 -0.957449 0.170293 20 6 0 -4.755318 -0.378633 -2.129870 21 6 0 -3.245432 2.459574 1.320724 22 6 0 2.405959 -1.243701 2.403673 23 6 0 -5.663260 -0.744581 -1.146037 24 6 0 3.937372 -0.573075 0.495403 25 6 0 -2.825924 3.581909 -0.389904 26 6 0 5.135503 -0.653772 1.221426 27 6 0 3.973333 -0.096553 -0.824076 28 6 0 6.336819 -0.260911 0.653213 29 6 0 5.169587 0.297491 -1.403513 30 6 0 6.359066 0.218679 -0.665198 31 6 0 7.595658 0.623402 -1.255916 32 1 0 -1.536709 -2.013542 1.062838 33 1 0 -0.316124 1.058980 1.178712 34 1 0 -1.745907 0.384997 1.994860 35 1 0 -0.129948 -2.139391 -1.653690 36 1 0 -1.793189 -2.675907 -1.337772 37 1 0 -0.428593 -3.517823 -0.576945 38 1 0 -0.977713 1.215014 -1.288593 39 1 0 -2.687089 0.059467 -2.521820 40 1 0 -5.989067 -1.241529 0.934509 41 1 0 -5.093910 -0.222714 -3.148381 42 1 0 -3.669641 2.037291 2.220625 43 1 0 3.088746 -1.219324 3.241566 44 1 0 -2.892993 4.324607 -1.172695 45 1 0 5.135381 -1.038465 2.236422 46 1 0 3.045777 -0.038520 -1.383629 47 1 0 7.260561 -0.327521 1.218968 48 1 0 5.191234 0.668224 -2.423365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449846 0.000000 3 F 8.762888 4.686068 0.000000 4 O 4.551815 4.266617 6.300877 0.000000 5 N 4.998345 3.454249 6.051521 2.946423 0.000000 6 N 2.562259 5.329046 8.684794 3.058327 4.809529 7 N 5.874739 4.584245 6.346345 2.791210 1.350672 8 N 7.092361 4.621161 5.843462 4.736150 2.188445 9 N 9.346658 12.803575 15.672161 9.412390 11.061371 10 C 3.817634 2.889219 5.669106 1.408237 2.451701 11 C 2.841088 3.113455 6.370399 2.394931 3.813821 12 C 3.594416 2.911556 6.361303 2.407942 1.444333 13 C 4.995609 2.372582 4.137494 2.423230 2.826953 14 C 3.952540 4.129084 6.394929 2.823238 4.996454 15 C 1.749942 4.155014 7.830650 2.985858 4.289789 16 C 5.229958 1.354377 3.594382 3.737192 3.324419 17 C 6.229909 3.618853 3.615544 2.750776 3.597251 18 C 2.537405 6.248013 9.940274 4.299917 5.625729 19 C 6.547773 2.338999 2.347460 4.868472 4.350710 20 C 7.388874 4.115619 2.358200 4.139518 4.565259 21 C 5.880158 3.493718 5.729846 4.168047 1.341335 22 C 1.713273 6.005583 10.137103 5.044161 5.802182 23 C 7.499558 3.596136 1.341963 4.996615 4.857483 24 C 3.976741 7.614597 11.074552 5.077370 6.584952 25 C 7.018808 5.107160 6.189902 3.989443 2.087010 26 C 4.705436 8.718494 12.390170 6.453324 7.738881 27 C 4.965675 8.014223 10.978819 4.772842 6.634632 28 C 6.079539 9.985094 13.477040 7.366553 8.755133 29 C 6.284737 9.374081 12.185951 5.942635 7.792370 30 C 6.760799 10.282578 13.387163 7.150190 8.781569 31 C 8.185757 11.668328 14.633908 8.373409 10.019455 32 H 2.798563 2.371140 6.084083 3.310056 4.053459 33 H 3.250392 3.881520 7.411931 2.561554 2.075303 34 H 3.284076 2.289437 6.386447 3.355837 2.058519 35 H 4.397702 4.973365 6.941336 2.525560 5.177109 36 H 4.823316 3.943764 5.462279 3.115167 5.120961 37 H 3.893481 4.652478 7.089774 3.849987 5.911026 38 H 5.149523 4.564362 6.345075 0.976545 2.468245 39 H 6.423529 4.494772 4.502186 2.329948 3.843751 40 H 6.965374 2.577897 2.610759 5.841230 5.037695 41 H 8.341849 5.199972 2.600267 4.762022 5.379804 42 H 5.772523 3.066164 5.747001 4.831959 2.129023 43 H 2.450579 6.815319 11.098817 6.077635 6.604807 44 H 7.962485 6.108510 6.625909 4.582514 3.128136 45 H 4.438856 8.708285 12.647424 6.962129 8.002532 46 H 4.889407 7.377392 10.040363 3.831425 5.950652 47 H 6.784770 10.854202 14.480387 8.411644 9.677016 48 H 7.108248 9.840658 12.286623 6.096094 8.085148 6 7 8 9 10 6 N 0.000000 7 N 5.111050 0.000000 8 N 6.975129 2.255870 0.000000 9 N 7.601960 10.680838 12.793354 0.000000 10 C 3.186444 2.945995 4.381266 10.295410 0.000000 11 C 2.482552 4.440252 5.823165 10.022089 1.556627 12 C 3.557585 2.418746 3.596432 10.356665 1.549723 13 C 4.628481 3.311796 4.121896 11.724122 1.531746 14 C 3.005428 5.364440 6.863525 10.068817 2.546176 15 C 1.296855 4.891954 6.459562 8.860392 2.528293 16 C 5.497888 4.145863 4.283538 12.848229 2.570547 17 C 5.438625 3.601387 4.425346 12.079243 2.544271 18 C 1.375476 5.975934 7.781944 6.859495 4.377981 19 C 6.829332 5.037353 4.731845 14.137620 3.860901 20 C 6.781032 4.587527 4.860478 13.429960 3.839382 21 C 6.052882 2.199263 1.323270 12.328442 3.505517 22 C 2.314435 6.419108 7.934582 7.769319 4.751263 23 C 7.358944 5.198086 4.984531 14.378677 4.327158 24 C 2.448085 6.696068 8.661061 5.391981 5.477360 25 C 6.424382 1.323678 1.353356 11.804030 4.038598 26 C 3.733475 7.901278 9.786593 4.832172 6.776553 27 C 2.826206 6.469547 8.603204 4.833637 5.516638 28 C 4.868630 8.757639 10.725200 3.509480 7.869063 29 C 4.210234 7.485840 9.653274 3.510885 6.809301 30 C 5.062157 8.574760 10.667025 2.592256 7.886284 31 C 6.456960 9.706558 11.816092 1.163302 9.201870 32 H 3.327750 4.926848 5.929956 10.928923 2.141697 33 H 2.981435 2.715451 4.210532 9.383584 2.164190 34 H 4.002994 3.298405 3.917970 11.015224 2.202722 35 H 2.761261 5.289285 7.048542 9.264365 2.816779 36 H 4.038671 5.458319 6.746268 11.018244 2.762042 37 H 3.255205 6.374662 7.828444 10.143764 3.496910 38 H 3.746781 1.950157 4.038383 9.594381 1.929475 39 H 5.195593 3.510930 4.765574 11.352274 2.706533 40 H 7.573921 5.859301 5.255589 14.995549 4.724777 41 H 7.517536 5.180942 5.469844 13.819292 4.711061 42 H 6.387723 3.226997 2.153180 12.939861 3.905056 43 H 3.358034 7.253703 8.673363 7.739468 5.764544 44 H 7.138677 2.102536 2.148958 11.993093 4.873123 45 H 4.092267 8.330068 10.066931 5.636393 7.080272 46 H 2.449360 5.695173 7.883058 5.655645 4.720281 47 H 5.835887 9.722582 11.631932 3.489042 8.856426 48 H 4.844432 7.607478 9.824860 3.491600 7.131601 11 12 13 14 15 11 C 0.000000 12 C 2.547048 0.000000 13 C 2.519725 2.521286 0.000000 14 C 1.529695 3.904462 3.064498 0.000000 15 C 1.502552 2.886610 3.852729 2.488777 0.000000 16 C 3.165657 3.069291 1.395143 3.839759 4.484773 17 C 3.555474 3.639195 1.395812 3.605899 4.887386 18 C 3.664423 4.389269 5.857256 4.277743 2.216981 19 C 4.446550 4.371270 2.449658 4.862361 5.826323 20 C 4.735395 4.796121 2.439991 4.671627 6.148027 21 C 4.801013 2.524216 3.398782 5.990217 5.394698 22 C 3.912960 4.494783 6.150567 4.781218 2.437373 23 C 5.072298 5.065845 2.795543 5.187929 6.518972 24 C 4.922714 5.507676 6.977010 5.317511 3.577234 25 C 5.569504 3.464563 4.004145 6.468410 6.134688 26 C 6.152595 6.664958 8.283927 6.580646 4.721805 27 C 5.196321 5.733171 6.961451 5.365929 4.113028 28 C 7.341985 7.787650 9.376563 7.653167 5.969456 29 C 6.557708 7.003780 8.226091 6.632262 5.498595 30 C 7.519135 7.938295 9.354360 7.678714 6.297125 31 C 8.892428 9.259716 10.647711 8.982203 7.707640 32 H 1.095062 2.810668 2.633937 2.156256 2.114484 33 H 2.845447 1.092551 3.455220 4.183037 2.614521 34 H 2.743441 1.088865 2.863950 4.219280 3.064823 35 H 2.162465 4.181106 3.527818 1.090925 2.736379 36 H 2.169457 4.236419 2.691279 1.093219 3.441761 37 H 2.165466 4.704508 4.010209 1.093112 2.734002 38 H 3.224496 2.416295 2.705853 3.780848 3.728785 39 H 3.736775 3.884643 2.130130 3.600136 4.902535 40 H 5.164556 5.049638 3.426877 5.650888 6.477200 41 H 5.617405 5.709752 3.426441 5.372816 7.003136 42 H 4.964477 2.862950 3.706264 6.235960 5.558691 43 H 4.950039 5.355577 7.149105 5.831089 3.498487 44 H 6.419593 4.447293 4.796528 7.182292 6.979177 45 H 6.338903 6.858743 8.567682 6.879351 4.849145 46 H 4.540377 5.112652 6.098678 4.616736 3.704084 47 H 8.284295 8.703063 10.370126 8.624792 6.868408 48 H 7.022613 7.427527 8.464227 6.968920 6.132603 16 17 18 19 20 16 C 0.000000 17 C 2.374179 0.000000 18 C 6.614937 6.749336 0.000000 19 C 1.385689 2.785904 7.978183 0.000000 20 C 2.761474 1.391870 8.093921 2.428127 0.000000 21 C 3.427321 4.096605 6.825811 4.137452 4.716119 22 C 6.642101 7.240398 1.373269 8.004149 8.519697 23 C 2.370548 2.387938 8.610295 1.388818 1.387877 24 C 7.873864 7.706514 1.467809 9.226074 9.082550 25 C 4.591609 4.089334 7.272078 5.188193 4.736659 26 C 9.100731 9.074055 2.508425 10.467797 10.446781 27 C 8.042619 7.454364 2.477657 9.341347 8.830290 28 C 10.285460 10.053364 3.777575 11.642668 11.436561 29 C 9.358078 8.612499 3.757643 10.636740 9.974391 30 C 10.404399 9.850766 4.267280 11.723131 11.226379 31 C 11.743556 11.059409 5.696206 13.045531 12.422338 32 H 2.754851 3.847010 4.315853 3.985783 4.819311 33 H 4.122928 4.469673 3.596179 5.447286 5.720131 34 H 2.911567 4.166701 4.691183 4.193495 5.162662 35 H 4.562593 3.810074 4.071405 5.585250 4.972028 36 H 3.379765 2.977013 5.339335 4.165341 3.831331 37 H 4.564315 4.609429 4.326790 5.531828 5.566565 38 H 3.982767 2.873475 4.853507 5.031327 4.185422 39 H 3.354222 1.084388 6.521748 3.870226 2.150146 40 H 2.154424 3.869686 8.645688 1.083827 3.414256 41 H 3.845958 2.167170 8.855920 3.403852 1.084583 42 H 3.333205 4.594197 7.092128 3.968547 5.093348 43 H 7.560058 8.276227 2.219033 8.913631 9.544026 44 H 5.472605 4.614672 7.990649 5.947898 5.148292 45 H 9.241839 9.482927 2.740893 10.613698 10.831704 46 H 7.261262 6.479419 2.663742 8.514324 7.844083 47 H 11.228303 11.091558 4.656097 12.595068 12.473920 48 H 9.684102 8.680791 4.627466 10.904633 10.005796 21 22 23 24 25 21 C 0.000000 22 C 6.842898 0.000000 23 C 4.711413 8.829601 0.000000 24 C 7.840331 2.537017 9.741451 0.000000 25 C 2.088509 7.646122 5.228836 7.986854 0.000000 26 C 8.941077 3.032513 11.055605 1.403261 9.160879 27 C 7.952643 3.767090 9.663722 1.403350 7.742705 28 C 9.983294 4.413802 12.143852 2.424809 9.990557 29 C 9.105417 4.950513 10.885898 2.425309 8.703046 30 C 10.060412 5.213787 12.070435 2.799727 9.785252 31 C 11.293354 6.619036 13.329754 4.228680 10.867940 32 H 4.795311 4.234988 4.849517 5.688803 5.922973 33 H 3.250028 3.769960 6.103209 4.606814 3.889065 34 H 2.647056 4.478591 5.146536 5.955328 4.132043 35 H 6.301100 4.867780 5.728939 4.859531 6.449707 36 H 5.962364 5.803660 4.329461 6.373520 6.412898 37 H 6.874955 4.700042 5.951174 5.374301 7.495890 38 H 3.674237 5.579188 5.080815 5.526116 3.134601 39 H 4.564801 7.204017 3.375924 7.306656 4.119702 40 H 4.623295 8.522612 2.163742 9.958606 5.918200 41 H 5.530320 9.386999 2.146133 9.744945 5.218056 42 H 1.080786 6.907339 4.800806 8.225390 3.148422 43 H 7.572697 1.081137 9.801737 2.946051 8.439357 44 H 3.133641 8.477934 5.776830 8.568765 1.081139 45 H 9.127586 2.742232 11.319808 2.164015 9.572243 46 H 7.289260 4.025603 8.740841 2.147429 6.969353 47 H 10.869874 5.080361 13.145050 3.409902 10.936604 48 H 9.402366 5.891817 11.020328 3.410601 8.769228 26 27 28 29 30 26 C 0.000000 27 C 2.417687 0.000000 28 C 1.385773 2.792036 0.000000 29 C 2.792198 1.386378 2.429890 0.000000 30 C 2.411976 2.411708 1.403106 1.402206 0.000000 31 C 3.717628 3.718341 2.451827 2.452310 1.428954 32 H 6.811207 6.131545 8.076630 7.509871 8.385236 33 H 5.714506 4.872971 6.802934 6.110709 6.975978 34 H 7.002217 6.394372 8.218740 7.705884 8.531949 35 H 6.180480 4.658150 7.118256 5.838326 6.974591 36 H 7.658022 6.337959 8.711674 7.571372 8.676995 37 H 6.511228 5.580601 7.608651 6.824914 7.748648 38 H 6.867602 5.142843 7.710470 6.216458 7.430318 39 H 8.701354 6.875165 9.571541 7.939435 9.236088 40 H 11.143781 10.181012 12.368032 11.504368 12.536653 41 H 11.132022 9.361260 12.046374 10.423749 11.727390 42 H 9.261252 8.499326 10.385941 9.710470 10.592936 43 H 2.930875 4.309588 4.262406 5.311063 5.293925 44 H 9.745400 8.174021 10.466631 9.015328 10.134930 45 H 1.085452 3.406494 2.134150 3.877509 3.390754 46 H 3.395850 1.084816 3.876743 2.150318 3.400026 47 H 2.149958 3.877273 1.085272 3.411777 2.158960 48 H 3.877536 2.150789 3.411889 1.085361 2.158026 31 32 33 34 35 31 C 0.000000 32 H 9.784182 0.000000 33 H 8.289356 3.308118 0.000000 34 H 9.893898 2.581747 1.778941 0.000000 35 H 8.214392 3.061755 4.276300 4.721841 0.000000 36 H 9.952014 2.503486 4.739599 4.525242 1.775957 37 H 9.055349 2.485894 4.903275 4.856079 1.774442 38 H 8.593821 4.033023 2.559227 3.472768 3.479084 39 H 10.375713 4.297734 4.507155 4.625169 3.482470 40 H 13.885989 4.520616 6.126522 4.666298 6.467937 41 H 12.857778 5.796129 6.572193 6.166957 5.527084 42 H 11.874022 4.722194 3.645375 2.545938 6.707042 43 H 6.628366 5.174212 4.586848 5.244235 5.930434 44 H 11.122844 6.856329 4.778462 5.183603 7.046208 45 H 4.583797 6.844330 5.936070 7.031126 6.638426 46 H 4.599550 5.557436 4.367204 5.878247 3.817306 47 H 2.672376 8.958739 7.702607 9.067864 8.133552 48 H 2.673238 8.038078 6.592317 8.229511 6.065482 36 37 38 39 40 36 H 0.000000 37 H 1.774768 0.000000 38 H 3.975762 4.817439 0.000000 39 H 3.111800 4.656216 2.403769 0.000000 40 H 4.982580 6.195553 6.007533 4.953974 0.000000 41 H 4.493464 6.263801 4.740142 2.502996 4.302242 42 H 6.196572 7.013564 4.498581 5.231442 4.217166 43 H 6.850202 5.677657 6.556251 8.259068 9.366414 44 H 7.088302 8.242081 3.653944 4.478165 6.708790 45 H 7.966252 6.709699 7.407686 9.221571 11.202213 46 H 5.511217 4.982724 4.215311 5.845583 9.404755 47 H 9.696506 8.516245 8.748510 10.634802 13.284163 48 H 7.819456 7.246703 6.296236 7.902421 11.828846 41 42 43 44 45 41 H 0.000000 42 H 5.996865 0.000000 43 H 10.429790 7.571239 0.000000 44 H 5.424528 4.165288 9.273731 0.000000 45 H 11.588785 9.326787 2.287300 10.239113 0.000000 46 H 8.330833 7.899144 4.773738 7.372270 4.297802 47 H 13.104109 11.227866 4.721256 11.421778 2.461106 48 H 10.349087 10.097331 6.330461 8.960359 4.962814 46 47 48 46 H 0.000000 47 H 4.961999 0.000000 48 H 2.486669 4.305835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865742 0.0629602 0.0602734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2898736692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2355652347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000019 -0.000047 0.000098 Rot= 1.000000 0.000009 -0.000000 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857369 A.U. after 7 cycles NFock= 7 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 0.000009235 -0.000004181 0.000025350 2 9 -0.000000502 -0.000004712 0.000007157 3 9 0.000009583 0.000002641 0.000001823 4 8 -0.000029135 0.000012987 0.000006214 5 7 0.000001911 -0.000014563 -0.000012086 6 7 -0.000013307 -0.000001993 -0.000009122 7 7 -0.000009763 -0.000013835 0.000001645 8 7 -0.000005145 0.000011670 0.000016800 9 7 0.000012757 0.000010893 -0.000013150 10 6 0.000010829 0.000027531 -0.000021882 11 6 -0.000000260 -0.000027903 0.000030019 12 6 -0.000003341 0.000001460 0.000008897 13 6 0.000003927 -0.000005661 0.000034536 14 6 0.000001481 0.000012060 0.000003572 15 6 0.000004896 0.000005113 -0.000042741 16 6 0.000007243 0.000011277 -0.000024584 17 6 -0.000011297 0.000000324 -0.000008910 18 6 0.000021799 0.000006413 0.000009609 19 6 -0.000000280 -0.000001223 0.000001154 20 6 0.000021507 0.000008140 -0.000003480 21 6 -0.000010535 0.000002985 0.000006034 22 6 -0.000011811 -0.000005930 -0.000009982 23 6 -0.000024229 -0.000007395 0.000011540 24 6 -0.000012728 0.000001901 -0.000001974 25 6 0.000015300 0.000000018 -0.000010809 26 6 -0.000008972 -0.000004915 0.000005940 27 6 0.000002556 -0.000007667 0.000004197 28 6 0.000022211 0.000004879 -0.000005951 29 6 -0.000004083 0.000005921 -0.000013119 30 6 -0.000002277 0.000003169 -0.000001130 31 6 -0.000014363 -0.000017554 0.000016613 32 1 0.000000911 0.000005071 -0.000008712 33 1 -0.000000191 0.000000284 0.000000598 34 1 0.000009964 0.000000032 0.000003941 35 1 -0.000000442 -0.000001368 -0.000004556 36 1 -0.000000648 0.000001432 -0.000000475 37 1 -0.000000259 0.000000271 0.000001127 38 1 0.000011128 -0.000007951 0.000004906 39 1 -0.000002662 0.000001265 -0.000002302 40 1 -0.000000292 0.000000071 0.000000572 41 1 -0.000001930 0.000001120 0.000001335 42 1 0.000003935 -0.000010443 -0.000002986 43 1 -0.000002664 -0.000005040 0.000000169 44 1 0.000000565 0.000000732 0.000002971 45 1 0.000002836 0.000003140 -0.000007722 46 1 -0.000000537 0.000000918 0.000000799 47 1 -0.000003010 -0.000000591 -0.000004559 48 1 0.000000094 -0.000000792 0.000002712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042741 RMS 0.000010750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036977 RMS 0.000006008 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= -9.01D-08 DEPred=-1.07D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 2.54D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00236 0.00368 0.00505 0.00671 0.00885 Eigenvalues --- 0.01003 0.01168 0.01327 0.01510 0.01676 Eigenvalues --- 0.01713 0.01768 0.01798 0.01968 0.01990 Eigenvalues --- 0.02057 0.02064 0.02124 0.02131 0.02166 Eigenvalues --- 0.02168 0.02172 0.02177 0.02193 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02412 0.02441 0.02503 0.02551 Eigenvalues --- 0.02725 0.02770 0.03983 0.04889 0.05150 Eigenvalues --- 0.05488 0.05641 0.05688 0.05900 0.06249 Eigenvalues --- 0.06675 0.07885 0.08416 0.09204 0.12711 Eigenvalues --- 0.14689 0.15934 0.15982 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16023 0.16081 0.16255 0.16902 Eigenvalues --- 0.17295 0.19043 0.20491 0.21960 0.22323 Eigenvalues --- 0.22572 0.23229 0.23510 0.23678 0.24076 Eigenvalues --- 0.24168 0.24658 0.24745 0.24922 0.24996 Eigenvalues --- 0.25002 0.25175 0.25659 0.25943 0.27312 Eigenvalues --- 0.27527 0.28389 0.29352 0.29391 0.30231 Eigenvalues --- 0.32160 0.33011 0.33511 0.34231 0.34450 Eigenvalues --- 0.34467 0.34490 0.34574 0.34795 0.35285 Eigenvalues --- 0.35337 0.35347 0.35390 0.35438 0.35469 Eigenvalues --- 0.35558 0.35877 0.35890 0.35951 0.36086 Eigenvalues --- 0.36650 0.40900 0.41330 0.41544 0.42249 Eigenvalues --- 0.42850 0.43325 0.44826 0.45312 0.46034 Eigenvalues --- 0.46523 0.46940 0.47361 0.47573 0.47708 Eigenvalues --- 0.47892 0.48354 0.49185 0.49493 0.52005 Eigenvalues --- 0.52797 0.53521 0.55259 0.56167 0.60430 Eigenvalues --- 0.62218 0.65306 1.25849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.25909853D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25754 -0.11449 -0.04317 -0.05074 -0.06771 RFO-DIIS coefs: 0.01027 0.00511 0.00320 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066303 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30691 0.00002 -0.00002 0.00008 0.00006 3.30697 R2 3.23762 -0.00001 0.00000 -0.00003 -0.00003 3.23759 R3 2.55940 0.00001 -0.00001 0.00002 0.00000 2.55941 R4 2.53594 -0.00001 0.00000 -0.00002 -0.00002 2.53592 R5 2.66118 -0.00002 0.00000 -0.00004 -0.00003 2.66115 R6 1.84540 -0.00001 0.00001 -0.00002 -0.00001 1.84539 R7 2.55240 -0.00001 -0.00000 -0.00003 -0.00003 2.55237 R8 2.72939 -0.00001 0.00001 -0.00003 -0.00001 2.72938 R9 2.53476 0.00000 -0.00001 0.00002 0.00001 2.53477 R10 2.45070 -0.00000 0.00001 -0.00001 0.00000 2.45070 R11 2.59927 0.00002 -0.00000 0.00003 0.00003 2.59930 R12 2.50139 -0.00000 0.00000 -0.00000 -0.00000 2.50139 R13 2.50062 0.00001 0.00001 0.00000 0.00001 2.50063 R14 2.55747 0.00002 -0.00001 0.00003 0.00002 2.55749 R15 2.19832 0.00002 0.00000 0.00001 0.00002 2.19834 R16 2.94160 0.00001 -0.00001 0.00004 0.00003 2.94163 R17 2.92855 -0.00002 0.00001 -0.00003 -0.00003 2.92853 R18 2.89458 -0.00001 0.00002 -0.00003 -0.00001 2.89457 R19 2.89071 -0.00001 0.00001 -0.00004 -0.00003 2.89068 R20 2.83941 -0.00001 0.00001 -0.00002 -0.00001 2.83940 R21 2.06937 -0.00001 -0.00000 -0.00002 -0.00002 2.06934 R22 2.06462 -0.00000 -0.00000 -0.00000 -0.00000 2.06462 R23 2.05766 -0.00000 -0.00000 0.00000 -0.00000 2.05766 R24 2.63644 -0.00001 0.00002 -0.00004 -0.00002 2.63642 R25 2.63770 0.00001 0.00000 0.00003 0.00003 2.63773 R26 2.06155 0.00000 -0.00000 0.00001 0.00001 2.06155 R27 2.06588 -0.00000 -0.00001 0.00000 -0.00001 2.06588 R28 2.06568 0.00000 -0.00000 0.00000 -0.00000 2.06568 R29 2.61857 0.00000 -0.00001 0.00001 -0.00000 2.61857 R30 2.63025 -0.00001 0.00001 -0.00002 -0.00002 2.63023 R31 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 0.00000 0.00000 0.00000 2.59511 R33 2.77376 -0.00001 0.00001 -0.00002 -0.00000 2.77375 R34 2.62449 -0.00000 0.00001 -0.00001 0.00001 2.62449 R35 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R36 2.62271 0.00001 -0.00001 0.00003 0.00002 2.62273 R37 2.04956 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04239 -0.00000 -0.00000 -0.00001 -0.00001 2.04238 R39 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65178 0.00000 0.00001 0.00001 0.00002 2.65180 R41 2.65195 -0.00000 0.00002 -0.00001 0.00001 2.65195 R42 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04305 R43 2.61873 0.00001 -0.00001 0.00003 0.00002 2.61875 R44 2.05121 -0.00001 -0.00000 -0.00002 -0.00002 2.05118 R45 2.61987 0.00000 -0.00001 0.00001 -0.00000 2.61987 R46 2.05001 -0.00000 -0.00001 -0.00000 -0.00001 2.05000 R47 2.65149 -0.00001 0.00002 -0.00001 0.00000 2.65149 R48 2.05087 -0.00000 0.00000 -0.00001 -0.00001 2.05086 R49 2.64979 0.00000 0.00000 0.00001 0.00001 2.64980 R50 2.05104 -0.00000 0.00001 -0.00001 -0.00001 2.05103 R51 2.70033 -0.00001 -0.00001 -0.00001 -0.00003 2.70031 A1 1.56132 -0.00000 0.00001 -0.00003 -0.00002 1.56130 A2 1.86065 0.00001 -0.00002 0.00003 0.00001 1.86066 A3 2.09117 -0.00001 0.00005 -0.00005 -0.00000 2.09117 A4 1.91223 0.00000 0.00000 -0.00000 -0.00000 1.91223 A5 2.26751 0.00001 -0.00001 0.00006 0.00005 2.26756 A6 1.95622 -0.00001 0.00001 -0.00002 -0.00002 1.95620 A7 1.79047 0.00000 0.00001 -0.00000 0.00001 1.79047 A8 1.79012 -0.00000 0.00001 -0.00004 -0.00003 1.79009 A9 1.87889 0.00001 -0.00004 0.00008 0.00004 1.87893 A10 1.90056 -0.00000 0.00000 0.00001 0.00002 1.90058 A11 1.93648 -0.00000 0.00003 -0.00004 -0.00001 1.93647 A12 1.92264 0.00000 0.00002 0.00001 0.00003 1.92267 A13 1.90843 -0.00000 0.00001 -0.00006 -0.00005 1.90839 A14 1.91655 0.00000 -0.00003 -0.00001 -0.00003 1.91652 A15 1.94031 -0.00000 0.00002 -0.00004 -0.00002 1.94028 A16 1.94537 0.00000 0.00000 0.00002 0.00002 1.94539 A17 1.85766 -0.00000 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D97 3.13912 0.00000 -0.00000 0.00004 0.00004 3.13916 D98 -0.00271 0.00000 -0.00001 0.00003 0.00002 -0.00269 D99 -0.00202 -0.00000 -0.00000 -0.00001 -0.00001 -0.00203 D100 3.13933 -0.00000 -0.00001 -0.00001 -0.00002 3.13931 D101 -3.13057 -0.00000 -0.00003 -0.00008 -0.00010 -3.13067 D102 0.02459 -0.00000 -0.00005 -0.00009 -0.00014 0.02444 D103 0.00856 -0.00000 -0.00003 0.00001 -0.00002 0.00855 D104 -3.11947 -0.00000 -0.00006 0.00000 -0.00005 -3.11952 D105 3.13225 0.00000 0.00002 0.00007 0.00010 3.13235 D106 -0.00587 0.00000 0.00003 0.00007 0.00010 -0.00577 D107 -0.00694 -0.00000 0.00003 -0.00002 0.00001 -0.00693 D108 3.13812 0.00000 0.00003 -0.00002 0.00001 3.13813 D109 -0.00438 -0.00000 0.00001 -0.00002 -0.00000 -0.00438 D110 -3.13941 0.00000 -0.00000 0.00001 0.00000 -3.13940 D111 3.12383 0.00000 0.00004 -0.00000 0.00004 3.12387 D112 -0.01120 0.00000 0.00002 0.00002 0.00004 -0.01116 D113 0.00116 0.00000 -0.00001 0.00002 0.00001 0.00118 D114 -3.13823 -0.00000 -0.00000 -0.00002 -0.00002 -3.13824 D115 3.13923 0.00000 -0.00001 0.00002 0.00001 3.13924 D116 -0.00016 -0.00000 -0.00001 -0.00002 -0.00002 -0.00018 D117 -0.00153 0.00000 0.00000 0.00002 0.00002 -0.00151 D118 -3.14026 0.00000 -0.00000 0.00004 0.00004 -3.14022 D119 3.13354 0.00000 0.00002 -0.00000 0.00002 3.13356 D120 -0.00519 0.00000 0.00002 0.00002 0.00004 -0.00516 D121 0.00313 -0.00000 -0.00001 -0.00002 -0.00003 0.00310 D122 -3.14133 -0.00000 -0.00000 -0.00004 -0.00005 -3.14138 D123 -3.14065 0.00000 -0.00001 0.00002 0.00000 -3.14065 D124 -0.00193 -0.00000 -0.00001 -0.00001 -0.00001 -0.00194 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004065 0.000006 NO RMS Displacement 0.000663 0.000004 NO Predicted change in Energy=-3.096071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755652 -1.646581 2.625559 2 9 0 -3.559676 -0.992511 1.760036 3 9 0 -6.957110 -0.900650 -1.466141 4 8 0 -0.770054 0.264336 -1.213567 5 7 0 -2.125161 1.985297 0.756951 6 7 0 1.552959 -1.073962 0.258754 7 7 0 -1.845961 2.693571 -0.358696 8 7 0 -3.713175 3.485678 0.628772 9 7 0 8.603093 0.952110 -1.736196 10 6 0 -1.495268 -0.220448 -0.108065 11 6 0 -0.875303 -1.588760 0.299980 12 6 0 -1.368910 0.792224 1.058180 13 6 0 -2.971414 -0.418753 -0.465687 14 6 0 -0.802652 -2.540713 -0.895189 15 6 0 0.485855 -1.414945 0.912094 16 6 0 -3.933444 -0.789699 0.474148 17 6 0 -3.419421 -0.220286 -1.772679 18 6 0 2.651232 -0.970148 1.080336 19 6 0 -5.274878 -0.957825 0.170141 20 6 0 -4.755310 -0.378553 -2.129926 21 6 0 -3.245763 2.459549 1.321335 22 6 0 2.405922 -1.243348 2.403611 23 6 0 -5.663216 -0.744818 -1.146160 24 6 0 3.937550 -0.573058 0.495387 25 6 0 -2.826750 3.581959 -0.389355 26 6 0 5.135524 -0.653018 1.221771 27 6 0 3.973780 -0.097574 -0.824463 28 6 0 6.336939 -0.260463 0.653537 29 6 0 5.170117 0.296164 -1.403932 30 6 0 6.359429 0.218064 -0.665257 31 6 0 7.596115 0.622416 -1.255999 32 1 0 -1.536591 -2.013442 1.062526 33 1 0 -0.316416 1.059372 1.178813 34 1 0 -1.745959 0.384945 1.994975 35 1 0 -0.129764 -2.138779 -1.654000 36 1 0 -1.792987 -2.675396 -1.338154 37 1 0 -0.428368 -3.517352 -0.577416 38 1 0 -0.978013 1.215535 -1.288410 39 1 0 -2.687173 0.059905 -2.521814 40 1 0 -5.988951 -1.242165 0.934297 41 1 0 -5.093913 -0.222551 -3.148423 42 1 0 -3.669672 2.037185 2.221333 43 1 0 3.088631 -1.219006 3.241568 44 1 0 -2.894020 4.324695 -1.172093 45 1 0 5.135222 -1.036853 2.237079 46 1 0 3.046352 -0.040100 -1.384275 47 1 0 7.260548 -0.326503 1.219568 48 1 0 5.191967 0.666073 -2.424074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449605 0.000000 3 F 8.762712 4.686066 0.000000 4 O 4.551733 4.266611 6.300845 0.000000 5 N 4.998132 3.454180 6.051327 2.946347 0.000000 6 N 2.562295 5.329120 8.684848 3.058621 4.809972 7 N 5.874614 4.583999 6.345763 2.790979 1.350656 8 N 7.092084 4.621418 5.843941 4.736372 2.188461 9 N 9.346680 12.803833 15.672446 9.412866 11.062490 10 C 3.817485 2.889232 5.669106 1.408221 2.451598 11 C 2.841068 3.113380 6.370327 2.394967 3.813772 12 C 3.594191 2.911587 6.361289 2.407931 1.444326 13 C 4.995436 2.372571 4.137500 2.423205 2.826737 14 C 3.952651 4.128962 6.394775 2.823247 4.996335 15 C 1.749973 4.154970 7.830596 2.985922 4.289886 16 C 5.229765 1.354380 3.594382 3.737166 3.324225 17 C 6.229771 3.618851 3.615537 2.750747 3.597045 18 C 2.537420 6.248030 9.940303 4.300133 5.626115 19 C 6.547576 2.338993 2.347465 4.868445 4.350520 20 C 7.388723 4.115615 2.358202 4.139479 4.565033 21 C 5.879849 3.493955 5.730188 4.168192 1.341340 22 C 1.713257 6.005452 10.137001 5.044196 5.802271 23 C 7.499393 3.596138 1.341952 4.996595 4.857282 24 C 3.976752 7.614701 11.074679 5.077725 6.585595 25 C 7.018614 5.107137 6.189760 3.989480 2.087001 26 C 4.705429 8.718456 12.390237 6.453546 7.739141 27 C 4.965724 8.014580 10.979118 4.773504 6.635985 28 C 6.079553 9.985150 13.477189 7.366875 8.755643 29 C 6.284788 9.374469 12.186299 5.943306 7.793823 30 C 6.760820 10.282810 13.387425 7.150686 8.782599 31 C 8.185767 11.668596 14.634215 8.373936 10.020610 32 H 2.798577 2.371011 6.083953 3.310053 4.053357 33 H 3.250321 3.881595 7.411902 2.561514 2.075299 34 H 3.283716 2.289574 6.386562 3.355843 2.058549 35 H 4.397822 4.973315 6.941247 2.525651 5.177093 36 H 4.823384 3.943611 5.462076 3.115114 5.120728 37 H 3.893678 4.652267 7.089530 3.850013 5.910904 38 H 5.149413 4.564370 6.345032 0.976539 2.468194 39 H 6.423440 4.494784 4.502164 2.329946 3.843604 40 H 6.965170 2.577897 2.610759 5.841211 5.037543 41 H 8.341710 5.199970 2.600268 4.761983 5.379593 42 H 5.772090 3.066587 5.747660 4.832113 2.128996 43 H 2.450526 6.815146 11.098684 6.077662 6.604885 44 H 7.962312 6.108450 6.625662 4.582518 3.128120 45 H 4.438842 8.708087 12.647406 6.962208 8.002333 46 H 4.889464 7.377898 10.040742 3.832333 5.952447 47 H 6.784769 10.854166 14.480486 8.411885 9.677291 48 H 7.108308 9.841185 12.287080 6.096918 8.087004 6 7 8 9 10 6 N 0.000000 7 N 5.111575 0.000000 8 N 6.975629 2.255885 0.000000 9 N 7.601919 10.682364 12.794627 0.000000 10 C 3.186648 2.945728 4.381485 10.295756 0.000000 11 C 2.482574 4.440089 5.823362 10.022076 1.556642 12 C 3.557956 2.418726 3.596479 10.357362 1.549709 13 C 4.628614 3.311292 4.122212 11.724448 1.531740 14 C 3.005303 5.364144 6.863745 10.068522 2.546156 15 C 1.296856 4.892052 6.459739 8.860358 2.528318 16 C 5.497983 4.145406 4.283839 12.848513 2.570549 17 C 5.438754 3.600790 4.425769 12.079598 2.544270 18 C 1.375492 5.976487 7.782286 6.859488 4.378106 19 C 6.829399 5.036848 4.732227 14.137894 3.860903 20 C 6.781124 4.586885 4.860940 13.430287 3.839374 21 C 6.053305 2.199254 1.323276 12.329487 3.505681 22 C 2.314443 6.419359 7.934550 7.769361 4.751223 23 C 7.359028 5.197505 4.984992 14.378987 4.327169 24 C 2.448096 6.696963 8.661681 5.391975 5.477590 25 C 6.424912 1.323677 1.353367 11.805566 4.038598 26 C 3.733546 7.901814 9.786722 4.832188 6.776649 27 C 2.826139 6.471229 8.604700 4.833594 5.517137 28 C 4.868686 8.758469 10.725623 3.509502 7.869251 29 C 4.210178 7.487685 9.654935 3.510838 6.809810 30 C 5.062142 8.576160 10.668137 2.592250 7.886635 31 C 6.456927 9.708122 11.817389 1.163311 9.202251 32 H 3.327761 4.926617 5.930091 10.928885 2.141685 33 H 2.981977 2.715520 4.210401 9.384371 2.164183 34 H 4.003215 3.298412 3.918034 11.015725 2.202754 35 H 2.761163 5.289116 7.048858 9.264078 2.816826 36 H 4.038571 5.457834 6.746462 11.017972 2.761978 37 H 3.254995 6.374400 7.828619 10.143281 3.496876 38 H 3.747177 1.949946 4.038594 9.595181 1.929460 39 H 5.195761 3.510401 4.766004 11.352679 2.706552 40 H 7.573972 5.858858 5.255949 14.995803 4.724787 41 H 7.517624 5.180303 5.470338 13.819630 4.711054 42 H 6.388022 3.226967 2.153201 12.940640 3.905258 43 H 3.358050 7.253989 8.673253 7.739585 5.764484 44 H 7.139219 2.102524 2.148971 11.994838 4.873089 45 H 4.092402 8.330127 10.066482 5.636401 7.080227 46 H 2.449212 5.697323 7.885091 5.655590 4.720969 47 H 5.835960 9.723182 11.632040 3.489100 8.856532 48 H 4.844343 7.609793 9.827084 3.491529 7.132245 11 12 13 14 15 11 C 0.000000 12 C 2.547077 0.000000 13 C 2.519692 2.521241 0.000000 14 C 1.529680 3.904455 3.064428 0.000000 15 C 1.502546 2.886709 3.852712 2.488750 0.000000 16 C 3.165606 3.069269 1.395131 3.839661 4.484745 17 C 3.555443 3.639167 1.395825 3.605808 4.887371 18 C 3.664435 4.389532 5.857336 4.277697 2.216982 19 C 4.446482 4.371255 2.449657 4.862228 5.826276 20 C 4.735346 4.796086 2.439998 4.671511 6.147992 21 C 4.801151 2.524242 3.399020 5.990358 5.394826 22 C 3.912928 4.494785 6.150493 4.781232 2.437360 23 C 5.072245 5.065834 2.795560 5.187803 6.518938 24 C 4.922741 5.508107 6.977196 5.317413 3.577236 25 C 5.569531 3.464575 4.004055 6.468381 6.134833 26 C 6.152670 6.665069 8.284011 6.580793 4.721848 27 C 5.196307 5.734145 6.961867 5.365466 4.112993 28 C 7.342058 7.787940 9.376736 7.653225 5.969495 29 C 6.557694 7.004780 8.226539 6.631792 5.498562 30 C 7.519151 7.938962 9.354678 7.678484 6.297113 31 C 8.892429 9.260450 10.648066 8.981918 7.707611 32 H 1.095049 2.810676 2.633854 2.156230 2.114501 33 H 2.845577 1.092550 3.455178 4.183124 2.614770 34 H 2.743458 1.088865 2.864006 4.219283 3.064838 35 H 2.162496 4.181170 3.527826 1.090928 2.736377 36 H 2.169425 4.236348 2.691157 1.093215 3.441725 37 H 2.165419 4.704491 4.010098 1.093111 2.733964 38 H 3.224532 2.416294 2.705812 3.780843 3.728881 39 H 3.736776 3.884645 2.130157 3.600075 4.902552 40 H 5.164483 5.049640 3.426877 5.650747 6.477149 41 H 5.617356 5.709722 3.426451 5.372696 7.003100 42 H 4.964633 2.862928 3.706653 6.236158 5.558751 43 H 4.949992 5.355548 7.149006 5.831102 3.498468 44 H 6.419593 4.447295 4.796384 7.182223 6.979317 45 H 6.339034 6.858503 8.567645 6.879756 4.849243 46 H 4.540313 5.113989 6.099237 4.615962 3.704006 47 H 8.284383 8.703168 10.370229 8.624970 6.868458 48 H 7.022571 7.428803 8.464805 6.968243 6.132548 16 17 18 19 20 16 C 0.000000 17 C 2.374170 0.000000 18 C 6.614982 6.749431 0.000000 19 C 1.385687 2.785899 7.978209 0.000000 20 C 2.761467 1.391859 8.093988 2.428129 0.000000 21 C 3.427571 4.096901 6.826086 4.137753 4.716434 22 C 6.642001 7.240350 1.373271 8.004036 8.519628 23 C 2.370553 2.387943 8.610349 1.388822 1.387889 24 C 7.874004 7.706724 1.467807 9.226194 9.082726 25 C 4.591493 4.089244 7.272549 5.188064 4.736516 26 C 9.100758 9.074198 2.508441 10.467822 10.446904 27 C 8.042986 7.454770 2.477655 9.341677 8.830640 28 C 10.285575 10.053592 3.777598 11.642778 11.436766 29 C 9.358478 8.612948 3.757647 10.637110 9.974789 30 C 10.404665 9.851114 4.267278 11.723382 11.226693 31 C 11.743859 11.059798 5.696190 13.045823 12.422697 32 H 2.754749 3.846927 4.315860 3.985657 4.819208 33 H 4.122925 4.469617 3.596608 5.447279 5.720067 34 H 2.911665 4.166773 4.691283 4.193604 5.162744 35 H 4.562566 3.810058 4.071392 5.585189 4.971979 36 H 3.379622 2.976855 5.339292 4.165161 3.831155 37 H 4.564147 4.609305 4.326699 5.531607 5.566397 38 H 3.982731 2.873426 4.853822 5.031293 4.185360 39 H 3.354222 1.084389 6.521891 3.870222 2.150120 40 H 2.154431 3.869682 8.645698 1.083828 3.414257 41 H 3.845954 2.167164 8.855991 3.403857 1.084585 42 H 3.333693 4.594664 7.092232 3.969151 5.093903 43 H 7.559924 8.276162 2.219047 8.913481 9.543936 44 H 5.472434 4.614499 7.991159 5.947696 5.148046 45 H 9.241738 9.482977 2.740932 10.613607 10.831746 46 H 7.261762 6.479934 2.663722 8.514769 7.844519 47 H 11.228342 11.091734 4.656120 12.595109 12.474080 48 H 9.684631 8.681356 4.627466 10.905128 10.006302 21 22 23 24 25 21 C 0.000000 22 C 6.842828 0.000000 23 C 4.711749 8.829518 0.000000 24 C 7.840847 2.537024 9.741605 0.000000 25 C 2.088502 7.646248 5.228699 7.987659 0.000000 26 C 8.941138 3.032485 11.055691 1.403271 9.161254 27 C 7.953937 3.767152 9.664062 1.403354 7.744385 28 C 9.983617 4.413811 12.144020 2.424829 9.991248 29 C 9.106830 4.950581 10.886285 2.425321 8.704924 30 C 10.061337 5.213818 12.070724 2.799726 9.786613 31 C 11.294425 6.619058 13.330088 4.228666 10.869503 32 H 4.795404 4.234969 4.849405 5.688811 5.922920 33 H 3.249905 3.770115 6.103186 4.607399 3.889007 34 H 2.647108 4.478441 5.146649 5.955569 4.132075 35 H 6.301324 4.867823 5.728884 4.859464 6.449799 36 H 5.962474 5.803654 4.329280 6.373440 6.412751 37 H 6.875050 4.700087 5.950970 5.374105 7.495854 38 H 3.674375 5.579260 5.080782 5.526641 3.134660 39 H 4.565097 7.204019 3.375920 7.306921 4.119676 40 H 4.623588 8.522486 2.163737 9.958703 5.918086 41 H 5.530646 9.386939 2.146141 9.745129 5.217929 42 H 1.080781 6.907094 4.801434 8.225696 3.148419 43 H 7.572556 1.081136 9.801623 2.946085 8.439467 44 H 3.133636 8.478098 5.776597 8.569646 1.081138 45 H 9.127120 2.742162 11.319799 2.164027 9.572073 46 H 7.291041 4.025672 8.741275 2.147419 6.971549 47 H 10.869913 5.080351 13.145163 3.409919 10.937015 48 H 9.404250 5.891899 11.020828 3.410610 8.771676 26 27 28 29 30 26 C 0.000000 27 C 2.417693 0.000000 28 C 1.385781 2.792049 0.000000 29 C 2.792214 1.386376 2.429914 0.000000 30 C 2.411971 2.411700 1.403108 1.402213 0.000000 31 C 3.717605 3.718323 2.451801 2.452303 1.428940 32 H 6.811257 6.131514 8.076676 7.509835 8.385224 33 H 5.714698 4.874158 6.803309 6.111882 6.976768 34 H 7.002144 6.395113 8.218836 7.706657 8.532408 35 H 6.180679 4.657652 7.118360 5.837827 6.974378 36 H 7.658164 6.337558 8.711741 7.570952 8.676795 37 H 6.511403 5.579858 7.608676 6.824153 7.748241 38 H 6.867884 5.143905 7.710918 6.217564 7.431105 39 H 8.701567 6.875616 9.571838 7.939930 9.236494 40 H 11.143773 10.181322 12.368110 11.504720 12.536878 41 H 11.132173 9.361595 12.046606 10.424137 11.727715 42 H 9.261090 8.500378 10.386022 9.711621 10.593605 43 H 2.930818 4.309721 4.262419 5.311214 5.294013 44 H 9.745860 8.175818 10.467436 9.017379 10.136450 45 H 1.085439 3.406498 2.134130 3.877513 3.390730 46 H 3.395848 1.084812 3.876752 2.150312 3.400017 47 H 2.149964 3.877282 1.085267 3.411798 2.158966 48 H 3.877547 2.150789 3.411908 1.085357 2.158035 31 32 33 34 35 31 C 0.000000 32 H 9.784152 0.000000 33 H 8.290198 3.308253 0.000000 34 H 9.894421 2.581774 1.778923 0.000000 35 H 8.214122 3.061762 4.276428 4.721894 0.000000 36 H 9.951761 2.503434 4.739607 4.525223 1.775958 37 H 9.054859 2.485822 4.903395 4.856044 1.774447 38 H 8.594679 4.033014 2.559158 3.472785 3.479167 39 H 10.376161 4.297686 4.507113 4.625248 3.482478 40 H 13.886255 4.520489 6.126542 4.666423 6.467864 41 H 12.858151 5.796026 6.572121 6.167040 5.527025 42 H 11.874821 4.722335 3.645174 2.545939 6.707297 43 H 6.628451 5.174169 4.586971 5.244036 5.930483 44 H 11.124606 6.856246 4.778403 5.183627 7.046264 45 H 4.583750 6.844442 5.935861 7.030703 6.638886 46 H 4.599536 5.557363 4.368806 5.879306 3.816401 47 H 2.672355 8.958799 7.702772 9.067777 8.133784 48 H 2.673244 8.038014 6.593767 8.230543 6.064736 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975676 4.817452 0.000000 39 H 3.111670 4.656141 2.403746 0.000000 40 H 4.982399 6.195308 6.007513 4.953971 0.000000 41 H 4.493288 6.263633 4.740082 2.502962 4.302244 42 H 6.196799 7.013696 4.498715 5.231863 4.217779 43 H 6.850190 5.677703 6.556316 8.259061 9.366244 44 H 7.088097 8.242013 3.653969 4.478054 6.708607 45 H 7.966630 6.710275 7.407696 9.221703 11.202081 46 H 5.510545 4.981564 4.216790 5.846135 9.405181 47 H 9.696686 8.516460 8.748813 10.635055 13.284165 48 H 7.818837 7.245644 6.297642 7.903027 11.829326 41 42 43 44 45 41 H 0.000000 42 H 5.997428 0.000000 43 H 10.429713 7.570886 0.000000 44 H 5.424283 4.165294 9.273895 0.000000 45 H 11.588871 9.326099 2.287075 10.239013 0.000000 46 H 8.331232 7.900664 4.773890 7.374583 4.297802 47 H 13.104307 11.227656 4.721222 11.422300 2.461084 48 H 10.349573 10.098930 6.330643 8.963044 4.962814 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.486669 4.305852 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865879 0.0629536 0.0602716 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2698495401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2155419894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000017 -0.000054 -0.000006 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2993 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1462 486. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857371 A.U. after 7 cycles NFock= 7 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 0.000005027 -0.000002704 0.000010805 2 9 -0.000000221 -0.000000012 0.000008473 3 9 0.000002173 0.000002168 0.000001037 4 8 -0.000011641 -0.000000200 0.000003492 5 7 -0.000016214 -0.000008134 -0.000001832 6 7 -0.000015409 0.000001667 0.000004781 7 7 -0.000000224 0.000010825 0.000012783 8 7 0.000000349 -0.000007771 0.000001309 9 7 0.000000150 -0.000006682 -0.000005260 10 6 0.000004971 0.000009915 -0.000012341 11 6 0.000005942 -0.000013151 0.000013511 12 6 -0.000003931 -0.000002267 -0.000004206 13 6 -0.000002472 -0.000006180 0.000014789 14 6 0.000000949 0.000003659 0.000002042 15 6 0.000002682 0.000002912 -0.000030309 16 6 0.000007716 0.000003322 -0.000017098 17 6 -0.000005603 0.000002506 -0.000002298 18 6 0.000017945 0.000003859 0.000007916 19 6 -0.000008703 0.000000323 -0.000005640 20 6 0.000009143 0.000002099 -0.000000699 21 6 0.000008345 0.000010519 0.000014892 22 6 -0.000005247 -0.000003791 -0.000007281 23 6 -0.000007953 -0.000003690 0.000012279 24 6 -0.000004422 -0.000004332 -0.000003899 25 6 0.000008288 0.000001081 -0.000012065 26 6 -0.000006847 0.000002076 -0.000004286 27 6 0.000002129 -0.000003667 0.000007752 28 6 0.000003640 0.000001182 -0.000009464 29 6 0.000000913 0.000000749 -0.000003168 30 6 -0.000001829 -0.000007931 -0.000000449 31 6 0.000002316 0.000015448 0.000002896 32 1 0.000001020 0.000002486 -0.000001418 33 1 0.000002788 0.000000566 0.000000948 34 1 0.000004017 -0.000000067 0.000001337 35 1 -0.000001622 0.000000130 -0.000000763 36 1 -0.000001509 -0.000000367 -0.000002806 37 1 0.000000526 -0.000002314 -0.000002683 38 1 0.000004687 -0.000000699 0.000003764 39 1 -0.000000959 0.000002063 0.000000823 40 1 0.000001440 0.000000043 0.000001133 41 1 -0.000001390 0.000001296 0.000002545 42 1 0.000000991 -0.000006298 0.000001972 43 1 0.000000350 -0.000002823 -0.000001226 44 1 -0.000001250 0.000001482 0.000002610 45 1 0.000001195 0.000000191 -0.000000761 46 1 -0.000002470 0.000000992 -0.000001000 47 1 -0.000000627 -0.000000634 -0.000003579 48 1 0.000000848 0.000000154 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030309 RMS 0.000006506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013937 RMS 0.000003207 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= -2.79D-08 DEPred=-3.10D-08 R= 9.01D-01 Trust test= 9.01D-01 RLast= 2.24D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00205 0.00365 0.00482 0.00670 0.00856 Eigenvalues --- 0.01002 0.01103 0.01334 0.01509 0.01653 Eigenvalues --- 0.01719 0.01780 0.01876 0.01953 0.01990 Eigenvalues --- 0.02053 0.02067 0.02124 0.02130 0.02166 Eigenvalues --- 0.02168 0.02172 0.02181 0.02193 0.02197 Eigenvalues --- 0.02202 0.02221 0.02225 0.02244 0.02251 Eigenvalues --- 0.02261 0.02420 0.02474 0.02504 0.02550 Eigenvalues --- 0.02724 0.03618 0.04014 0.04894 0.05125 Eigenvalues --- 0.05529 0.05661 0.05687 0.05892 0.06330 Eigenvalues --- 0.06750 0.07898 0.08398 0.09192 0.12743 Eigenvalues --- 0.14720 0.15689 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16011 0.16063 0.16127 0.16230 0.16952 Eigenvalues --- 0.17358 0.19092 0.20472 0.21970 0.22362 Eigenvalues --- 0.22651 0.22864 0.23494 0.23874 0.24135 Eigenvalues --- 0.24434 0.24655 0.24777 0.24993 0.25002 Eigenvalues --- 0.25160 0.25322 0.25465 0.25884 0.27292 Eigenvalues --- 0.27560 0.28453 0.29341 0.29465 0.30754 Eigenvalues --- 0.32136 0.32828 0.33697 0.34227 0.34427 Eigenvalues --- 0.34453 0.34518 0.34550 0.34817 0.35289 Eigenvalues --- 0.35338 0.35345 0.35408 0.35447 0.35481 Eigenvalues --- 0.35568 0.35873 0.35891 0.36043 0.36069 Eigenvalues --- 0.36649 0.41224 0.41393 0.41549 0.42298 Eigenvalues --- 0.42848 0.43287 0.44697 0.45268 0.46122 Eigenvalues --- 0.46525 0.46792 0.47382 0.47518 0.47717 Eigenvalues --- 0.47991 0.48503 0.49046 0.49757 0.52175 Eigenvalues --- 0.52762 0.53342 0.55227 0.56212 0.60821 Eigenvalues --- 0.62283 0.65754 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.25160152D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30306 -0.02793 -0.27513 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036355 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00001 0.00002 0.00004 0.00006 3.30703 R2 3.23759 -0.00000 -0.00002 -0.00000 -0.00002 3.23757 R3 2.55941 0.00001 -0.00000 0.00002 0.00002 2.55942 R4 2.53592 -0.00000 -0.00001 -0.00002 -0.00002 2.53590 R5 2.66115 -0.00001 -0.00001 -0.00003 -0.00004 2.66112 R6 1.84539 -0.00000 -0.00000 -0.00001 -0.00001 1.84538 R7 2.55237 0.00000 -0.00002 0.00000 -0.00001 2.55236 R8 2.72938 0.00000 0.00000 -0.00001 -0.00001 2.72938 R9 2.53477 -0.00000 0.00001 -0.00000 0.00000 2.53477 R10 2.45070 -0.00001 0.00000 -0.00002 -0.00001 2.45069 R11 2.59930 0.00001 0.00001 0.00002 0.00003 2.59934 R12 2.50139 -0.00001 0.00000 -0.00001 -0.00001 2.50138 R13 2.50063 0.00000 0.00001 -0.00000 0.00000 2.50063 R14 2.55749 0.00001 0.00001 0.00001 0.00002 2.55751 R15 2.19834 -0.00000 0.00001 -0.00000 0.00001 2.19835 R16 2.94163 0.00001 0.00000 0.00005 0.00005 2.94168 R17 2.92853 0.00000 0.00000 -0.00001 -0.00000 2.92852 R18 2.89457 0.00000 -0.00000 0.00001 0.00001 2.89458 R19 2.89068 0.00000 -0.00001 0.00000 -0.00001 2.89067 R20 2.83940 -0.00000 -0.00001 -0.00001 -0.00002 2.83938 R21 2.06934 -0.00000 -0.00001 -0.00000 -0.00002 2.06933 R22 2.06462 0.00000 -0.00000 0.00001 0.00000 2.06462 R23 2.05766 -0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63642 -0.00001 -0.00001 -0.00001 -0.00002 2.63640 R25 2.63773 0.00000 0.00002 0.00001 0.00002 2.63775 R26 2.06155 -0.00000 0.00000 -0.00000 0.00000 2.06156 R27 2.06588 0.00000 -0.00001 0.00000 -0.00000 2.06588 R28 2.06568 0.00000 -0.00000 0.00000 0.00000 2.06568 R29 2.61857 0.00001 -0.00000 0.00001 0.00001 2.61858 R30 2.63023 -0.00000 -0.00001 -0.00001 -0.00002 2.63021 R31 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R32 2.59511 -0.00000 0.00000 -0.00001 -0.00000 2.59510 R33 2.77375 -0.00000 0.00000 -0.00001 -0.00001 2.77375 R34 2.62449 -0.00001 0.00001 -0.00001 -0.00000 2.62449 R35 2.04814 -0.00000 0.00000 -0.00000 0.00000 2.04814 R36 2.62273 0.00000 0.00001 0.00001 0.00002 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 0.00000 -0.00001 0.00001 -0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00001 -0.00001 0.00000 2.65180 R41 2.65195 -0.00001 0.00001 -0.00001 0.00000 2.65195 R42 2.04305 0.00000 -0.00000 0.00000 -0.00000 2.04305 R43 2.61875 0.00000 0.00001 0.00001 0.00001 2.61876 R44 2.05118 0.00000 -0.00001 0.00000 -0.00001 2.05117 R45 2.61987 0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.05000 0.00000 -0.00001 0.00000 -0.00000 2.04999 R47 2.65149 -0.00001 0.00001 -0.00001 -0.00000 2.65148 R48 2.05086 -0.00000 -0.00000 -0.00000 -0.00001 2.05085 R49 2.64980 -0.00000 0.00001 -0.00000 0.00000 2.64980 R50 2.05103 -0.00000 -0.00000 -0.00000 -0.00001 2.05102 R51 2.70031 0.00000 -0.00002 0.00001 -0.00001 2.70030 A1 1.56130 0.00000 -0.00001 -0.00000 -0.00001 1.56129 A2 1.86066 0.00000 -0.00000 0.00001 0.00001 1.86067 A3 2.09117 -0.00000 0.00002 -0.00002 -0.00000 2.09117 A4 1.91223 0.00000 -0.00001 0.00001 0.00001 1.91224 A5 2.26756 0.00000 0.00002 0.00003 0.00005 2.26761 A6 1.95620 0.00000 -0.00001 0.00002 0.00001 1.95621 A7 1.79047 0.00001 -0.00000 0.00002 0.00002 1.79049 A8 1.79009 0.00001 -0.00003 0.00004 0.00001 1.79010 A9 1.87893 0.00000 0.00001 0.00000 0.00002 1.87895 A10 1.90058 0.00000 0.00004 -0.00003 0.00000 1.90058 A11 1.93647 -0.00000 0.00001 -0.00002 -0.00001 1.93646 A12 1.92267 -0.00000 -0.00001 0.00000 -0.00001 1.92266 A13 1.90839 0.00000 -0.00004 0.00002 -0.00002 1.90837 A14 1.91652 0.00000 -0.00001 0.00003 0.00001 1.91653 A15 1.94028 0.00000 -0.00000 -0.00000 -0.00001 1.94027 A16 1.94539 -0.00000 0.00000 -0.00002 -0.00002 1.94538 A17 1.85764 0.00000 -0.00002 0.00000 -0.00001 1.85763 A18 1.92545 0.00000 -0.00000 -0.00000 -0.00000 1.92544 A19 1.90859 -0.00000 -0.00000 0.00002 0.00001 1.90861 A20 1.88414 0.00000 0.00002 0.00001 0.00003 1.88417 A21 1.91786 0.00001 -0.00001 0.00001 -0.00000 1.91786 A22 1.90228 -0.00000 0.00000 -0.00002 -0.00002 1.90227 A23 1.88293 -0.00000 0.00000 0.00003 0.00003 1.88296 A24 1.89803 -0.00000 0.00001 -0.00001 -0.00000 1.89802 A25 1.95498 -0.00000 0.00001 0.00001 0.00003 1.95501 A26 1.90715 0.00000 -0.00002 -0.00001 -0.00003 1.90712 A27 2.14323 0.00001 0.00000 0.00005 0.00005 2.14328 A28 2.10542 -0.00001 0.00001 -0.00004 -0.00003 2.10539 A29 2.03450 -0.00000 -0.00001 -0.00002 -0.00002 2.03448 A30 1.92140 -0.00000 0.00004 -0.00001 0.00002 1.92143 A31 1.92861 0.00000 -0.00001 0.00001 -0.00000 1.92861 A32 1.92318 0.00000 -0.00003 0.00001 -0.00001 1.92317 A33 1.89896 -0.00000 0.00000 -0.00001 -0.00001 1.89896 A34 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89431 -0.00000 0.00000 -0.00000 -0.00000 1.89431 A36 1.98365 -0.00000 0.00001 -0.00001 -0.00001 1.98364 A37 2.12144 -0.00001 -0.00003 -0.00002 -0.00004 2.12140 A38 2.17802 0.00001 0.00002 0.00003 0.00005 2.17807 A39 2.08186 0.00000 -0.00001 0.00001 0.00001 2.08186 A40 2.04573 -0.00000 -0.00000 -0.00002 -0.00003 2.04571 A41 2.15557 0.00000 0.00001 0.00001 0.00002 2.15559 A42 2.13202 0.00000 0.00000 0.00001 0.00001 2.13203 A43 2.05655 -0.00000 0.00002 -0.00001 0.00000 2.05655 A44 2.09460 -0.00000 -0.00002 0.00001 -0.00001 2.09459 A45 2.00194 -0.00000 -0.00000 -0.00001 -0.00001 2.00192 A46 2.07386 -0.00000 0.00000 -0.00001 -0.00000 2.07386 A47 2.20728 0.00000 -0.00000 0.00002 0.00002 2.20730 A48 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 A49 2.11175 -0.00000 0.00001 -0.00000 0.00000 2.11175 A50 2.12263 0.00000 -0.00001 -0.00000 -0.00001 2.12262 A51 2.06682 0.00000 0.00000 0.00001 0.00001 2.06683 A52 2.12271 -0.00000 -0.00000 0.00000 0.00000 2.12271 A53 2.09366 -0.00000 -0.00000 -0.00001 -0.00002 2.09364 A54 1.92736 -0.00000 0.00002 -0.00003 -0.00001 1.92734 A55 2.14110 -0.00000 -0.00003 -0.00001 -0.00004 2.14106 A56 2.21470 0.00001 0.00001 0.00004 0.00005 2.21475 A57 1.92167 0.00000 0.00002 0.00001 0.00003 1.92170 A58 2.10965 -0.00000 -0.00003 -0.00001 -0.00003 2.10961 A59 2.25180 -0.00000 0.00001 -0.00001 0.00001 2.25181 A60 2.06893 0.00000 0.00001 0.00001 0.00002 2.06895 A61 2.08560 -0.00000 -0.00000 0.00000 0.00000 2.08561 A62 2.12865 -0.00000 -0.00001 -0.00002 -0.00002 2.12863 A63 2.12521 0.00000 0.00000 0.00001 0.00001 2.12522 A64 2.08184 -0.00000 0.00000 -0.00000 -0.00000 2.08184 A65 2.07613 -0.00000 -0.00000 -0.00001 -0.00001 2.07612 A66 2.00439 -0.00001 0.00002 -0.00003 -0.00002 2.00438 A67 2.12228 0.00000 -0.00001 0.00002 0.00001 2.12229 A68 2.15649 0.00000 -0.00000 0.00001 0.00001 2.15650 A69 2.10799 0.00000 0.00000 0.00000 0.00001 2.10800 A70 2.09914 0.00000 0.00001 -0.00000 0.00001 2.09915 A71 2.07598 -0.00000 -0.00001 -0.00000 -0.00002 2.07596 A72 2.10785 0.00000 0.00001 0.00000 0.00001 2.10786 A73 2.07284 -0.00000 -0.00000 -0.00002 -0.00002 2.07282 A74 2.10249 -0.00000 -0.00001 0.00001 0.00000 2.10249 A75 2.08968 0.00000 -0.00001 0.00001 -0.00001 2.08968 A76 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A77 2.09132 -0.00000 0.00001 -0.00001 0.00000 2.09132 A78 2.08967 0.00000 -0.00001 0.00001 -0.00001 2.08966 A79 2.10253 0.00000 0.00000 0.00001 0.00001 2.10254 A80 2.09099 -0.00000 0.00001 -0.00001 -0.00000 2.09099 A81 2.09502 -0.00000 0.00002 -0.00001 0.00001 2.09502 A82 2.09318 0.00000 -0.00001 -0.00000 -0.00001 2.09317 A83 2.09498 0.00000 -0.00001 0.00001 0.00000 2.09499 A84 3.14109 0.00000 -0.00027 0.00022 -0.00005 3.14104 A85 3.14085 0.00001 -0.00008 0.00056 0.00048 3.14133 D1 0.00524 -0.00000 0.00002 -0.00004 -0.00002 0.00522 D2 -3.12388 0.00000 -0.00001 0.00003 0.00002 -3.12385 D3 -0.00460 0.00000 -0.00002 0.00004 0.00002 -0.00459 D4 3.12536 0.00000 0.00004 0.00004 0.00008 3.12544 D5 -2.84933 0.00000 -0.00010 0.00021 0.00011 -2.84922 D6 -0.76503 0.00000 -0.00008 0.00019 0.00012 -0.76491 D7 1.34631 0.00000 -0.00007 0.00019 0.00013 1.34643 D8 3.00460 -0.00000 0.00021 -0.00001 0.00019 3.00480 D9 0.01419 -0.00001 0.00002 -0.00015 -0.00013 0.01406 D10 -1.01395 -0.00000 0.00006 -0.00012 -0.00006 -1.01402 D11 1.06432 -0.00000 0.00007 -0.00015 -0.00008 1.06424 D12 3.13331 -0.00001 0.00005 -0.00016 -0.00011 3.13320 D13 1.94153 0.00000 0.00029 0.00004 0.00033 1.94186 D14 -2.26338 0.00000 0.00030 0.00001 0.00031 -2.26307 D15 -0.19439 -0.00000 0.00028 -0.00000 0.00028 -0.19411 D16 -0.02156 0.00001 -0.00002 0.00016 0.00015 -0.02141 D17 3.12760 0.00000 -0.00002 -0.00000 -0.00002 3.12757 D18 -2.99194 0.00000 -0.00023 0.00002 -0.00021 -2.99215 D19 0.15722 -0.00000 -0.00023 -0.00015 -0.00038 0.15684 D20 -0.00427 0.00000 -0.00002 0.00003 0.00001 -0.00425 D21 3.12438 -0.00000 0.00001 -0.00005 -0.00003 3.12434 D22 0.00059 -0.00000 0.00001 -0.00000 0.00000 0.00060 D23 -3.12691 -0.00000 -0.00002 -0.00003 -0.00005 -3.12696 D24 -0.00266 0.00000 -0.00002 0.00009 0.00007 -0.00258 D25 3.13166 0.00000 0.00000 0.00005 0.00005 3.13171 D26 0.01839 -0.00000 0.00000 -0.00010 -0.00009 0.01830 D27 -3.13116 0.00000 0.00001 0.00007 0.00008 -3.13108 D28 -0.00970 0.00000 0.00001 0.00000 0.00001 -0.00969 D29 3.13933 0.00000 -0.00001 0.00004 0.00003 3.13936 D30 -0.92736 0.00000 0.00014 -0.00003 0.00011 -0.92725 D31 1.22868 0.00000 0.00013 -0.00005 0.00008 1.22877 D32 -3.00425 -0.00000 0.00015 -0.00005 0.00010 -3.00415 D33 -2.99753 0.00000 0.00009 0.00000 0.00009 -2.99744 D34 -0.84149 0.00000 0.00009 -0.00002 0.00007 -0.84142 D35 1.20876 0.00000 0.00010 -0.00002 0.00009 1.20884 D36 1.17795 -0.00000 0.00014 -0.00004 0.00009 1.17805 D37 -2.94919 -0.00000 0.00013 -0.00006 0.00007 -2.94912 D38 -0.89894 -0.00000 0.00015 -0.00006 0.00009 -0.89886 D39 1.24044 -0.00000 0.00004 -0.00005 -0.00001 1.24044 D40 -0.84044 -0.00000 0.00004 -0.00002 0.00002 -0.84042 D41 -2.95011 0.00000 0.00005 -0.00000 0.00004 -2.95007 D42 -2.98588 -0.00000 0.00008 -0.00006 0.00001 -2.98587 D43 1.21642 -0.00000 0.00007 -0.00003 0.00004 1.21646 D44 -0.89325 0.00000 0.00008 -0.00002 0.00006 -0.89319 D45 -0.88307 -0.00000 0.00001 -0.00002 -0.00001 -0.88307 D46 -2.96395 0.00000 0.00001 0.00001 0.00002 -2.96393 D47 1.20956 0.00000 0.00002 0.00003 0.00005 1.20961 D48 -3.05108 0.00000 -0.00007 0.00013 0.00005 -3.05102 D49 0.08114 0.00000 -0.00005 0.00011 0.00006 0.08120 D50 1.16227 0.00000 -0.00007 0.00012 0.00005 1.16231 D51 -1.98870 -0.00000 -0.00005 0.00010 0.00005 -1.98864 D52 -0.94917 0.00000 -0.00003 0.00009 0.00006 -0.94911 D53 2.18305 0.00000 -0.00001 0.00007 0.00007 2.18311 D54 1.11618 -0.00000 0.00001 -0.00001 0.00001 1.11619 D55 -0.98185 -0.00000 -0.00000 0.00000 -0.00000 -0.98185 D56 -3.07522 -0.00000 0.00002 -0.00001 0.00001 -3.07521 D57 -1.05121 0.00000 0.00001 0.00002 0.00004 -1.05117 D58 3.13395 0.00000 -0.00000 0.00003 0.00003 3.13398 D59 1.04057 0.00000 0.00002 0.00002 0.00004 1.04061 D60 -3.12091 -0.00000 -0.00001 0.00001 -0.00000 -3.12091 D61 1.06425 0.00000 -0.00002 0.00001 -0.00001 1.06424 D62 -1.02912 -0.00000 0.00000 0.00000 0.00000 -1.02912 D63 1.88215 0.00000 -0.00019 0.00014 -0.00004 1.88211 D64 -1.24552 0.00000 -0.00022 0.00023 0.00000 -1.24552 D65 -2.23659 0.00000 -0.00019 0.00012 -0.00007 -2.23666 D66 0.91892 0.00000 -0.00023 0.00021 -0.00002 0.91890 D67 -0.15200 0.00000 -0.00018 0.00014 -0.00004 -0.15204 D68 3.00351 0.00000 -0.00022 0.00023 0.00001 3.00352 D69 -0.00546 0.00000 -0.00002 0.00004 0.00002 -0.00544 D70 3.12791 -0.00000 0.00002 0.00001 0.00002 3.12793 D71 -3.13804 0.00000 -0.00005 0.00006 0.00001 -3.13803 D72 -0.00467 0.00000 -0.00001 0.00002 0.00002 -0.00465 D73 -3.13021 -0.00000 0.00000 -0.00003 -0.00002 -3.13024 D74 0.01820 -0.00000 -0.00000 -0.00002 -0.00002 0.01817 D75 0.00257 -0.00000 0.00003 -0.00004 -0.00002 0.00255 D76 -3.13221 -0.00000 0.00002 -0.00003 -0.00002 -3.13222 D77 3.13659 -0.00000 0.00003 -0.00003 0.00000 3.13659 D78 -0.00248 -0.00000 0.00003 -0.00002 0.00000 -0.00247 D79 0.00307 0.00000 -0.00001 0.00001 -0.00000 0.00306 D80 -3.13600 0.00000 -0.00001 0.00001 0.00000 -3.13600 D81 0.00093 0.00000 -0.00003 0.00003 0.00001 0.00094 D82 -3.14107 0.00000 -0.00000 0.00001 0.00001 -3.14106 D83 3.13557 0.00000 -0.00002 0.00002 0.00000 3.13557 D84 -0.00644 -0.00000 0.00001 0.00000 0.00001 -0.00643 D85 0.00335 -0.00000 0.00001 -0.00003 -0.00002 0.00333 D86 -3.12540 -0.00000 -0.00005 -0.00003 -0.00009 -3.12548 D87 3.12959 0.00000 0.00004 -0.00000 0.00004 3.12963 D88 0.00085 -0.00000 -0.00003 -0.00001 -0.00003 0.00082 D89 -2.96070 -0.00000 -0.00031 -0.00022 -0.00052 -2.96123 D90 0.18327 -0.00000 -0.00036 -0.00018 -0.00054 0.18273 D91 0.19680 -0.00000 -0.00033 -0.00025 -0.00058 0.19622 D92 -2.94241 -0.00000 -0.00038 -0.00021 -0.00060 -2.94300 D93 -3.14107 0.00000 -0.00001 0.00001 0.00000 -3.14107 D94 0.00077 -0.00000 0.00001 -0.00002 -0.00001 0.00076 D95 -0.00202 0.00000 -0.00001 0.00001 0.00000 -0.00202 D96 3.13983 -0.00000 0.00001 -0.00003 -0.00001 3.13981 D97 3.13916 -0.00000 0.00003 -0.00003 -0.00001 3.13915 D98 -0.00269 -0.00000 0.00001 -0.00000 0.00001 -0.00268 D99 -0.00203 -0.00000 0.00000 -0.00001 -0.00001 -0.00204 D100 3.13931 0.00000 -0.00002 0.00002 0.00000 3.13931 D101 -3.13067 -0.00000 -0.00006 0.00000 -0.00005 -3.13072 D102 0.02444 -0.00000 -0.00008 -0.00001 -0.00009 0.02436 D103 0.00855 -0.00000 -0.00001 -0.00003 -0.00003 0.00851 D104 -3.11952 -0.00000 -0.00003 -0.00005 -0.00007 -3.11959 D105 3.13235 0.00000 0.00005 -0.00001 0.00005 3.13239 D106 -0.00577 0.00000 0.00006 -0.00001 0.00005 -0.00573 D107 -0.00693 0.00000 0.00000 0.00003 0.00003 -0.00690 D108 3.13813 0.00000 0.00001 0.00003 0.00003 3.13816 D109 -0.00438 0.00000 -0.00000 0.00002 0.00002 -0.00436 D110 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D111 3.12387 0.00000 0.00002 0.00004 0.00005 3.12392 D112 -0.01116 0.00000 0.00002 0.00001 0.00003 -0.01112 D113 0.00118 -0.00000 0.00001 -0.00001 -0.00001 0.00117 D114 -3.13824 -0.00000 -0.00001 -0.00000 -0.00001 -3.13826 D115 3.13924 -0.00000 0.00000 -0.00001 -0.00001 3.13923 D116 -0.00018 -0.00000 -0.00001 -0.00000 -0.00002 -0.00020 D117 -0.00151 -0.00000 0.00001 -0.00001 0.00000 -0.00151 D118 -3.14022 -0.00000 0.00002 -0.00003 -0.00001 -3.14023 D119 3.13356 0.00000 0.00001 0.00002 0.00002 3.13358 D120 -0.00516 -0.00000 0.00002 -0.00001 0.00001 -0.00515 D121 0.00310 0.00000 -0.00001 0.00000 -0.00001 0.00309 D122 -3.14138 0.00000 -0.00002 0.00003 0.00001 -3.14137 D123 -3.14065 -0.00000 0.00000 -0.00001 -0.00000 -3.14065 D124 -0.00194 0.00000 -0.00001 0.00002 0.00001 -0.00193 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002270 0.000006 NO RMS Displacement 0.000364 0.000004 NO Predicted change in Energy=-1.578607D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755568 -1.646691 2.625403 2 9 0 -3.559732 -0.992522 1.760035 3 9 0 -6.957202 -0.900736 -1.466098 4 8 0 -0.770205 0.264380 -1.213689 5 7 0 -2.125159 1.985230 0.757005 6 7 0 1.552954 -1.073932 0.258638 7 7 0 -1.846000 2.693597 -0.358585 8 7 0 -3.712928 3.485899 0.629249 9 7 0 8.603262 0.951637 -1.736176 10 6 0 -1.495312 -0.220461 -0.108166 11 6 0 -0.875307 -1.588815 0.299785 12 6 0 -1.368877 0.792151 1.058120 13 6 0 -2.971486 -0.418778 -0.465698 14 6 0 -0.802616 -2.540656 -0.895465 15 6 0 0.485838 -1.414994 0.911901 16 6 0 -3.933502 -0.789721 0.474136 17 6 0 -3.419535 -0.220318 -1.772690 18 6 0 2.651199 -0.970110 1.080286 19 6 0 -5.274943 -0.957873 0.170160 20 6 0 -4.755417 -0.378608 -2.129911 21 6 0 -3.245540 2.459666 1.321678 22 6 0 2.405821 -1.243394 2.403529 23 6 0 -5.663318 -0.744890 -1.146132 24 6 0 3.937533 -0.572992 0.495402 25 6 0 -2.826660 3.582128 -0.389033 26 6 0 5.135399 -0.652353 1.222034 27 6 0 3.973904 -0.098109 -0.824660 28 6 0 6.336843 -0.259833 0.653818 29 6 0 5.170260 0.295592 -1.404116 30 6 0 6.359460 0.218069 -0.665198 31 6 0 7.596168 0.622392 -1.255903 32 1 0 -1.536596 -2.013560 1.062282 33 1 0 -0.316376 1.059320 1.178669 34 1 0 -1.745797 0.384830 1.994946 35 1 0 -0.129725 -2.138661 -1.654242 36 1 0 -1.792941 -2.675323 -1.338455 37 1 0 -0.428323 -3.517315 -0.577759 38 1 0 -0.978092 1.215599 -1.288413 39 1 0 -2.687311 0.059888 -2.521845 40 1 0 -5.988999 -1.242212 0.934332 41 1 0 -5.094044 -0.222619 -3.148403 42 1 0 -3.669358 2.037229 2.221684 43 1 0 3.088489 -1.219142 3.241521 44 1 0 -2.893944 4.324933 -1.171704 45 1 0 5.135008 -1.035651 2.237538 46 1 0 3.046555 -0.041072 -1.384646 47 1 0 7.260362 -0.325406 1.220042 48 1 0 5.192218 0.665024 -2.424426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449563 0.000000 3 F 8.762628 4.686060 0.000000 4 O 4.551791 4.266649 6.300804 0.000000 5 N 4.998034 3.454139 6.051415 2.946330 0.000000 6 N 2.562314 5.329201 8.684899 3.058741 4.809923 7 N 5.874558 4.583983 6.345880 2.790991 1.350649 8 N 7.091936 4.621515 5.844515 4.736478 2.188456 9 N 9.346710 12.803971 15.672660 9.413140 11.062698 10 C 3.817459 2.889305 5.669126 1.408201 2.451592 11 C 2.841056 3.113524 6.370341 2.394991 3.813788 12 C 3.594105 2.911630 6.361361 2.407918 1.444323 13 C 4.995359 2.372573 4.137513 2.423186 2.826752 14 C 3.952673 4.129176 6.394833 2.823215 4.996341 15 C 1.750007 4.155051 7.830593 2.985980 4.289851 16 C 5.229696 1.354389 3.594383 3.737155 3.324225 17 C 6.229706 3.618854 3.615530 2.750702 3.597111 18 C 2.537433 6.248058 9.940335 4.300267 5.626024 19 C 6.547499 2.338985 2.347467 4.868429 4.350561 20 C 7.388640 4.115609 2.358203 4.139421 4.565115 21 C 5.879687 3.494063 5.730657 4.168291 1.341342 22 C 1.713247 6.005402 10.136944 5.044283 5.802140 23 C 7.499321 3.596137 1.341940 4.996573 4.857371 24 C 3.976762 7.614742 11.074753 5.077892 6.585528 25 C 7.018528 5.107183 6.190115 3.989551 2.087006 26 C 4.705431 8.718398 12.390268 6.453628 7.738785 27 C 4.965756 8.014755 10.979287 4.773816 6.636305 28 C 6.079569 9.985126 13.477256 7.366988 8.755366 29 C 6.284823 9.374639 12.186483 5.943599 7.794130 30 C 6.760843 10.282882 13.387556 7.150882 8.782613 31 C 8.185786 11.668674 14.634367 8.374136 10.020645 32 H 2.798563 2.371173 6.083918 3.310047 4.053385 33 H 3.250323 3.881675 7.411962 2.561497 2.075285 34 H 3.283501 2.289681 6.386724 3.355834 2.058566 35 H 4.397857 4.973517 6.941347 2.525650 5.177099 36 H 4.823396 3.943857 5.462146 3.115029 5.120750 37 H 3.893723 4.652482 7.089563 3.850001 5.910910 38 H 5.149392 4.564395 6.345092 0.976534 2.468163 39 H 6.423394 4.494795 4.502151 2.329889 3.843672 40 H 6.965092 2.577881 2.610764 5.841200 5.037567 41 H 8.341629 5.199964 2.600260 4.761918 5.379693 42 H 5.771847 3.066680 5.748156 4.832170 2.128976 43 H 2.450494 6.815057 11.098602 6.077768 6.604767 44 H 7.962239 6.108494 6.626036 4.582589 3.128124 45 H 4.438840 8.707949 12.647397 6.962226 8.001733 46 H 4.889491 7.378164 10.040957 3.832778 5.953083 47 H 6.784776 10.854081 14.480521 8.411950 9.676851 48 H 7.108352 9.841433 12.287327 6.097286 8.087550 6 7 8 9 10 6 N 0.000000 7 N 5.111568 0.000000 8 N 6.975595 2.255876 0.000000 9 N 7.601911 10.682661 12.794775 0.000000 10 C 3.186673 2.945747 4.381633 10.295894 0.000000 11 C 2.482590 4.440129 5.823518 10.022091 1.556670 12 C 3.557884 2.418717 3.596496 10.357465 1.549708 13 C 4.628656 3.311354 4.122517 11.724630 1.531747 14 C 3.005319 5.364168 6.863967 10.068438 2.546168 15 C 1.296848 4.892047 6.459743 8.860352 2.528320 16 C 5.498038 4.145430 4.284114 12.848667 2.570584 17 C 5.438805 3.600917 4.426221 12.079836 2.544262 18 C 1.375509 5.976445 7.782131 6.859491 4.378122 19 C 6.829457 5.036908 4.732627 14.138066 3.860939 20 C 6.781164 4.587019 4.861497 13.430520 3.839368 21 C 6.053257 2.199254 1.323278 12.329587 3.505829 22 C 2.314445 6.419279 7.934316 7.769400 4.751194 23 C 7.359092 5.197628 4.985536 14.379209 4.327201 24 C 2.448104 6.696952 8.661529 5.391981 5.477626 25 C 6.424905 1.323673 1.353378 11.805820 4.038695 26 C 3.733600 7.901498 9.786185 4.832169 6.776599 27 C 2.826086 6.471641 8.605020 4.833609 5.517306 28 C 4.868728 8.758232 10.725158 3.509471 7.869233 29 C 4.210136 7.488089 9.655240 3.510863 6.809967 30 C 5.062138 8.576236 10.668051 2.592250 7.886700 31 C 6.456918 9.708224 11.817323 1.163315 9.202321 32 H 3.327772 4.926654 5.930261 10.928883 2.141695 33 H 2.981881 2.715467 4.210311 9.384447 2.164180 34 H 4.003063 3.298416 3.918081 11.015696 2.202771 35 H 2.761190 5.289144 7.049067 9.264001 2.816855 36 H 4.038586 5.457862 6.746767 11.017897 2.761981 37 H 3.255018 6.374423 7.828825 10.143125 3.496889 38 H 3.747201 1.949954 4.038690 9.595442 1.929448 39 H 5.195814 3.510544 4.766427 11.352953 2.706529 40 H 7.574031 5.858896 5.256291 14.995955 4.724828 41 H 7.517662 5.180462 5.470945 13.819893 4.711042 42 H 6.387912 3.226955 2.153228 12.940648 3.905361 43 H 3.358057 7.253928 8.672984 7.739669 5.764460 44 H 7.139224 2.102524 2.148987 11.995144 4.873181 45 H 4.092508 8.329563 10.065634 5.636356 7.080113 46 H 2.449086 5.698097 7.885804 5.655620 4.721243 47 H 5.836017 9.722771 11.631345 3.489046 8.856466 48 H 4.844279 7.610475 9.827711 3.491569 7.132475 11 12 13 14 15 11 C 0.000000 12 C 2.547093 0.000000 13 C 2.519706 2.521256 0.000000 14 C 1.529676 3.904453 3.064485 0.000000 15 C 1.502536 2.886666 3.852702 2.488735 0.000000 16 C 3.165676 3.069309 1.395120 3.839796 4.484771 17 C 3.555423 3.639200 1.395837 3.605795 4.887352 18 C 3.664454 4.389427 5.857357 4.277738 2.216995 19 C 4.446536 4.371316 2.449663 4.862352 5.826297 20 C 4.735322 4.796131 2.440005 4.671504 6.147965 21 C 4.801298 2.524268 3.399303 5.990561 5.394820 22 C 3.912909 4.494654 6.150438 4.781246 2.437362 23 C 5.072271 5.065910 2.795585 5.187874 6.518946 24 C 4.922763 5.508018 6.977252 5.317445 3.577239 25 C 5.569641 3.464586 4.004261 6.468518 6.134844 26 C 6.152731 6.664763 8.283996 6.580996 4.721888 27 C 5.196291 5.734348 6.962050 5.365277 4.112960 28 C 7.342114 7.787699 9.376757 7.653385 5.969528 29 C 6.557679 7.004962 8.226724 6.631612 5.498532 30 C 7.519168 7.938929 9.354782 7.678471 6.297109 31 C 8.892441 9.260430 10.648182 8.981891 7.707602 32 H 1.095040 2.810723 2.633812 2.156231 2.114505 33 H 2.845604 1.092552 3.455189 4.183096 2.614755 34 H 2.743464 1.088862 2.864065 4.219305 3.064726 35 H 2.162509 4.181157 3.527923 1.090928 2.736367 36 H 2.169419 4.236364 2.691220 1.093215 3.441709 37 H 2.165408 4.704492 4.010133 1.093113 2.733959 38 H 3.224543 2.416245 2.705858 3.780827 3.728873 39 H 3.736733 3.884666 2.130168 3.600003 4.902526 40 H 5.164555 5.049701 3.426881 5.650902 6.477180 41 H 5.617315 5.709769 3.426461 5.372651 7.003064 42 H 4.964737 2.862920 3.706888 6.236334 5.558689 43 H 4.949965 5.355432 7.148941 5.831102 3.498469 44 H 6.419703 4.447301 4.796588 7.182359 6.979333 45 H 6.339145 6.858018 8.567571 6.880125 4.849329 46 H 4.540245 5.114432 6.099504 4.615553 3.703925 47 H 8.284455 8.702811 10.370206 8.625214 6.868503 48 H 7.022534 7.429150 8.465064 6.967936 6.132501 16 17 18 19 20 16 C 0.000000 17 C 2.374154 0.000000 18 C 6.615002 6.749479 0.000000 19 C 1.385691 2.785891 7.978233 0.000000 20 C 2.761452 1.391849 8.094023 2.428123 0.000000 21 C 3.427847 4.097280 6.825919 4.138120 4.716884 22 C 6.641942 7.240322 1.373268 8.003974 8.519581 23 C 2.370557 2.387952 8.610392 1.388820 1.387900 24 C 7.874048 7.706820 1.467803 9.226247 9.082810 25 C 4.591648 4.089572 7.272463 5.188294 4.736897 26 C 9.100725 9.074245 2.508448 10.467808 10.446948 27 C 8.043151 7.454974 2.477651 9.341843 8.830822 28 C 10.285575 10.053676 3.777610 11.642798 11.436848 29 C 9.358644 8.613163 3.757649 10.637283 9.974988 30 C 10.404749 9.851267 4.267280 11.723480 11.226839 31 C 11.743952 11.059970 5.696188 13.045934 12.422864 32 H 2.754788 3.846848 4.315871 3.985674 4.819126 33 H 4.122975 4.469630 3.596494 5.447343 5.720090 34 H 2.911784 4.166855 4.691060 4.193753 5.162857 35 H 4.562713 3.810107 4.071449 5.585335 4.972029 36 H 3.379790 2.976813 5.339329 4.165320 3.831132 37 H 4.564267 4.609273 4.326756 5.531713 5.566364 38 H 3.982755 2.873504 4.853845 5.031335 4.185427 39 H 3.354210 1.084389 6.521958 3.870214 2.150105 40 H 2.154436 3.869674 8.645714 1.083829 3.414252 41 H 3.845939 2.167158 8.856034 3.403848 1.084586 42 H 3.333968 4.594992 7.091990 3.969545 5.094327 43 H 7.559840 8.276131 2.219049 8.913390 9.543880 44 H 5.472582 4.614839 7.991092 5.947923 5.148450 45 H 9.241642 9.482979 2.740955 10.613537 10.831751 46 H 7.262007 6.480203 2.663701 8.515003 7.844751 47 H 11.228293 11.091785 4.656131 12.595084 12.474132 48 H 9.684870 8.681640 4.627466 10.905371 10.006565 21 22 23 24 25 21 C 0.000000 22 C 6.842582 0.000000 23 C 4.712209 8.829473 0.000000 24 C 7.840682 2.537031 9.741690 0.000000 25 C 2.088520 7.646105 5.229045 7.987588 0.000000 26 C 8.940622 3.032467 11.055725 1.403272 9.160827 27 C 7.954204 3.767196 9.664250 1.403354 7.744779 28 C 9.983174 4.413820 12.144091 2.424840 9.990896 29 C 9.107077 4.950632 10.886486 2.425330 8.705311 30 C 10.061236 5.213848 12.070865 2.799732 9.786622 31 C 11.294341 6.619086 13.330247 4.228667 10.869538 32 H 4.795574 4.234944 4.849376 5.688821 5.923033 33 H 3.249834 3.770030 6.103250 4.607281 3.888930 34 H 2.647161 4.478168 5.146805 5.955359 4.132111 35 H 6.301509 4.867854 5.728998 4.859515 6.449934 36 H 5.962756 5.803659 4.329362 6.373473 6.412930 37 H 6.875237 4.700124 5.951014 5.374143 7.495982 38 H 3.674452 5.579243 5.080856 5.526702 3.134732 39 H 4.565438 7.204016 3.375925 7.307044 4.120010 40 H 4.623906 8.522414 2.163730 9.958743 5.918272 41 H 5.531117 9.386901 2.146143 9.745228 5.218358 42 H 1.080780 6.906762 4.801900 8.225455 3.148444 43 H 7.572275 1.081136 9.801558 2.946109 8.439320 44 H 3.133656 8.477975 5.776954 8.569597 1.081138 45 H 9.126315 2.742110 11.319788 2.164032 9.571359 46 H 7.291662 4.025715 8.741518 2.147408 6.972337 47 H 10.869266 5.080346 13.145199 3.409926 10.936451 48 H 9.404776 5.891961 11.021096 3.410618 8.772385 26 27 28 29 30 26 C 0.000000 27 C 2.417688 0.000000 28 C 1.385788 2.792048 0.000000 29 C 2.792218 1.386375 2.429919 0.000000 30 C 2.411970 2.411695 1.403105 1.402215 0.000000 31 C 3.717598 3.718318 2.451787 2.452304 1.428936 32 H 6.811309 6.131486 8.076722 7.509808 8.385228 33 H 5.714329 4.874369 6.803011 6.112057 6.976699 34 H 7.001714 6.395185 8.218472 7.706714 8.532255 35 H 6.180907 4.657450 7.118542 5.837636 6.974376 36 H 7.658355 6.337391 8.711895 7.570787 8.676787 37 H 6.511702 5.579564 7.608905 6.823874 7.748209 38 H 6.867777 5.144237 7.710865 6.217881 7.431228 39 H 8.701650 6.875841 9.571960 7.940170 9.236679 40 H 11.143740 10.181477 12.368109 11.504879 12.536960 41 H 11.132246 9.361783 12.046719 10.424347 11.727884 42 H 9.260502 8.500550 10.385507 9.711775 10.593424 43 H 2.930772 4.309815 4.262427 5.311322 5.294080 44 H 9.745445 8.176251 10.467093 9.017815 10.136487 45 H 1.085434 3.406495 2.134121 3.877512 3.390719 46 H 3.395837 1.084810 3.876749 2.150313 3.400015 47 H 2.149969 3.877277 1.085264 3.411799 2.158962 48 H 3.877548 2.150793 3.411907 1.085354 2.158033 31 32 33 34 35 31 C 0.000000 32 H 9.784151 0.000000 33 H 8.290139 3.308335 0.000000 34 H 9.894280 2.581841 1.778901 0.000000 35 H 8.214105 3.061771 4.276366 4.721892 0.000000 36 H 9.951739 2.503433 4.739590 4.525297 1.775954 37 H 9.054806 2.485816 4.903383 4.856056 1.774448 38 H 8.594818 4.033009 2.559060 3.472750 3.479170 39 H 10.376366 4.297592 4.507106 4.625303 3.482470 40 H 13.886348 4.520536 6.126614 4.666576 6.468031 41 H 12.858347 5.795928 6.572141 6.167154 5.527042 42 H 11.874656 4.722476 3.645089 2.545962 6.707449 43 H 6.628518 5.174127 4.586922 5.243758 5.930508 44 H 11.124673 6.856354 4.778319 5.183659 7.046403 45 H 4.583727 6.844547 5.935292 7.030085 6.639277 46 H 4.599537 5.557287 4.369296 5.879598 3.815930 47 H 2.672338 8.958863 7.702346 9.067294 8.134052 48 H 2.673245 8.037965 6.594117 8.230760 6.064397 36 37 38 39 40 36 H 0.000000 37 H 1.774765 0.000000 38 H 3.975646 4.817443 0.000000 39 H 3.111541 4.656059 2.403841 0.000000 40 H 4.982597 6.195453 6.007546 4.953964 0.000000 41 H 4.493212 6.263560 4.740158 2.502948 4.302236 42 H 6.197070 7.013854 4.498752 5.232147 4.218144 43 H 6.850182 5.677717 6.556322 8.259066 9.366133 44 H 7.088272 8.242143 3.654047 4.478413 6.708790 45 H 7.966977 6.710827 7.407459 9.221747 11.201988 46 H 5.510185 4.980975 4.217377 5.846421 9.405404 47 H 9.696923 8.516822 8.748667 10.635148 13.284116 48 H 7.818548 7.245179 6.298126 7.903333 11.829557 41 42 43 44 45 41 H 0.000000 42 H 5.997873 0.000000 43 H 10.429671 7.570503 0.000000 44 H 5.424759 4.165326 9.273771 0.000000 45 H 11.588912 9.325219 2.286895 10.238303 0.000000 46 H 8.331456 7.901167 4.773995 7.375423 4.297795 47 H 13.104397 11.226937 4.721194 11.421735 2.461073 48 H 10.349842 10.099348 6.330775 8.963831 4.962810 46 47 48 46 H 0.000000 47 H 4.961997 0.000000 48 H 2.486681 4.305847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865822 0.0629520 0.0602717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2519697837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1976642488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000019 -0.000023 0.000009 Rot= 1.000000 -0.000009 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1334 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857373 A.U. after 6 cycles NFock= 6 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 0.000001741 -0.000003322 -0.000001299 2 9 0.000003014 0.000001152 0.000002831 3 9 -0.000005325 0.000000671 -0.000000064 4 8 -0.000000714 -0.000000699 -0.000002120 5 7 -0.000009383 0.000007607 0.000011432 6 7 -0.000008404 0.000001339 0.000008040 7 7 0.000000404 0.000001017 0.000002080 8 7 0.000003904 -0.000003065 0.000001206 9 7 -0.000011587 0.000007501 0.000003052 10 6 -0.000003324 -0.000002033 0.000001148 11 6 0.000006070 0.000002415 -0.000000788 12 6 -0.000000089 -0.000002664 -0.000006381 13 6 -0.000002923 -0.000001924 0.000000678 14 6 -0.000001082 -0.000000411 0.000001872 15 6 0.000003198 0.000001585 -0.000009590 16 6 0.000007445 0.000000002 -0.000002215 17 6 0.000000658 0.000001641 0.000002232 18 6 0.000007992 0.000002481 0.000002487 19 6 -0.000010941 0.000000483 -0.000007869 20 6 -0.000002768 -0.000000745 0.000000487 21 6 0.000005734 -0.000003176 -0.000001758 22 6 -0.000001180 -0.000002870 -0.000003277 23 6 0.000007712 0.000000865 0.000009760 24 6 -0.000000372 -0.000004210 -0.000004804 25 6 0.000002942 -0.000000245 0.000002014 26 6 -0.000001582 0.000003008 -0.000008872 27 6 0.000000742 -0.000003510 0.000005639 28 6 -0.000006422 0.000000812 -0.000007137 29 6 0.000002642 0.000000342 0.000003530 30 6 -0.000006065 0.000007137 0.000000878 31 6 0.000019637 -0.000013625 -0.000011350 32 1 -0.000001233 -0.000000036 0.000003582 33 1 0.000002612 -0.000000517 -0.000000000 34 1 -0.000001352 -0.000001223 0.000000804 35 1 -0.000001612 0.000001296 0.000000841 36 1 -0.000002118 -0.000000503 -0.000003121 37 1 0.000000348 -0.000002098 -0.000003707 38 1 0.000002016 0.000003335 0.000001600 39 1 -0.000000433 0.000001932 0.000001873 40 1 0.000002522 -0.000000064 0.000002069 41 1 -0.000000536 0.000001676 0.000002650 42 1 -0.000001157 -0.000001455 0.000003663 43 1 0.000001664 -0.000001547 -0.000001769 44 1 -0.000001857 0.000001569 0.000003464 45 1 0.000000918 -0.000001749 0.000001675 46 1 -0.000002260 0.000000749 -0.000002379 47 1 0.000000842 -0.000000348 -0.000002045 48 1 -0.000000038 0.000001425 -0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019637 RMS 0.000004385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017406 RMS 0.000002440 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= -1.11D-08 DEPred=-1.58D-08 R= 7.06D-01 Trust test= 7.06D-01 RLast= 1.53D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00363 0.00462 0.00674 0.00739 Eigenvalues --- 0.00991 0.01011 0.01329 0.01512 0.01625 Eigenvalues --- 0.01720 0.01810 0.01849 0.01990 0.02048 Eigenvalues --- 0.02060 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02171 0.02179 0.02192 0.02197 0.02201 Eigenvalues --- 0.02221 0.02225 0.02243 0.02251 0.02261 Eigenvalues --- 0.02415 0.02446 0.02504 0.02520 0.02687 Eigenvalues --- 0.02850 0.03951 0.04751 0.04900 0.05220 Eigenvalues --- 0.05634 0.05668 0.05697 0.05903 0.06402 Eigenvalues --- 0.06770 0.07921 0.08475 0.09200 0.12744 Eigenvalues --- 0.14695 0.15723 0.15957 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16023 0.16081 0.16232 0.16286 0.16980 Eigenvalues --- 0.17358 0.19106 0.20495 0.21963 0.22281 Eigenvalues --- 0.22673 0.22728 0.23461 0.23908 0.24133 Eigenvalues --- 0.24333 0.24653 0.24787 0.24995 0.25002 Eigenvalues --- 0.25163 0.25294 0.25825 0.25946 0.27333 Eigenvalues --- 0.27621 0.28847 0.29338 0.29542 0.30915 Eigenvalues --- 0.32150 0.32869 0.33753 0.34243 0.34448 Eigenvalues --- 0.34455 0.34513 0.34685 0.34821 0.35329 Eigenvalues --- 0.35339 0.35351 0.35416 0.35459 0.35497 Eigenvalues --- 0.35578 0.35889 0.35894 0.36043 0.36077 Eigenvalues --- 0.36756 0.41257 0.41542 0.41769 0.42395 Eigenvalues --- 0.42842 0.43411 0.44843 0.45415 0.46068 Eigenvalues --- 0.46558 0.46678 0.47390 0.47502 0.47758 Eigenvalues --- 0.48169 0.48532 0.48885 0.49859 0.52243 Eigenvalues --- 0.52752 0.53516 0.55749 0.56289 0.60728 Eigenvalues --- 0.62293 0.65779 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.83998830D-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. 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: 1.57831 -0.57831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033244 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30703 0.00000 0.00004 0.00001 0.00005 3.30708 R2 3.23757 0.00000 -0.00001 0.00000 -0.00001 3.23756 R3 2.55942 0.00000 0.00001 0.00001 0.00002 2.55944 R4 2.53590 0.00001 -0.00001 0.00000 -0.00001 2.53589 R5 2.66112 0.00000 -0.00002 -0.00000 -0.00002 2.66109 R6 1.84538 0.00000 -0.00001 0.00000 -0.00000 1.84538 R7 2.55236 0.00000 -0.00001 -0.00000 -0.00001 2.55235 R8 2.72938 0.00000 -0.00000 0.00000 0.00000 2.72938 R9 2.53477 -0.00001 0.00000 -0.00001 -0.00000 2.53477 R10 2.45069 -0.00001 -0.00001 -0.00001 -0.00002 2.45067 R11 2.59934 0.00000 0.00002 0.00001 0.00003 2.59936 R12 2.50138 -0.00000 -0.00001 -0.00000 -0.00001 2.50137 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00001 -0.00000 0.00001 2.55752 R15 2.19835 -0.00001 0.00000 -0.00000 0.00000 2.19835 R16 2.94168 0.00000 0.00003 0.00001 0.00004 2.94172 R17 2.92852 -0.00000 -0.00000 0.00000 -0.00000 2.92852 R18 2.89458 -0.00000 0.00001 0.00000 0.00001 2.89459 R19 2.89067 0.00000 -0.00000 0.00001 0.00000 2.89067 R20 2.83938 -0.00000 -0.00001 -0.00000 -0.00001 2.83937 R21 2.06933 0.00000 -0.00001 0.00001 -0.00000 2.06932 R22 2.06462 0.00000 0.00000 0.00000 0.00001 2.06463 R23 2.05765 0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63640 -0.00001 -0.00001 -0.00001 -0.00002 2.63637 R25 2.63775 -0.00000 0.00001 0.00000 0.00001 2.63776 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06588 0.00000 -0.00000 0.00000 0.00000 2.06588 R28 2.06568 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61858 0.00001 0.00000 0.00001 0.00001 2.61859 R30 2.63021 0.00000 -0.00001 -0.00000 -0.00001 2.63020 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 -0.00000 -0.00001 2.59510 R33 2.77375 -0.00000 -0.00000 -0.00000 -0.00001 2.77374 R34 2.62449 -0.00001 -0.00000 -0.00001 -0.00001 2.62448 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00001 0.00000 0.00002 2.62277 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00001 -0.00000 2.65180 R41 2.65195 -0.00001 0.00000 -0.00000 -0.00000 2.65195 R42 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R43 2.61876 -0.00000 0.00001 -0.00000 0.00001 2.61876 R44 2.05117 0.00000 -0.00001 0.00001 -0.00000 2.05117 R45 2.61987 0.00000 -0.00000 0.00000 0.00000 2.61987 R46 2.04999 0.00000 -0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 -0.00001 -0.00001 2.65148 R48 2.05085 0.00000 -0.00000 0.00000 -0.00000 2.05085 R49 2.64980 -0.00000 0.00000 -0.00000 -0.00000 2.64980 R50 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R51 2.70030 0.00001 -0.00000 0.00001 0.00000 2.70030 A1 1.56129 0.00000 -0.00001 0.00000 -0.00001 1.56128 A2 1.86067 0.00000 0.00001 0.00001 0.00002 1.86069 A3 2.09117 -0.00000 -0.00000 -0.00001 -0.00001 2.09116 A4 1.91224 0.00000 0.00000 0.00000 0.00001 1.91224 A5 2.26761 0.00000 0.00003 0.00001 0.00004 2.26764 A6 1.95621 0.00001 0.00000 0.00001 0.00002 1.95622 A7 1.79049 -0.00000 0.00001 -0.00000 0.00001 1.79049 A8 1.79010 0.00000 0.00001 0.00000 0.00001 1.79011 A9 1.87895 -0.00000 0.00001 -0.00000 0.00001 1.87896 A10 1.90058 0.00000 0.00000 0.00001 0.00002 1.90060 A11 1.93646 0.00000 -0.00001 0.00001 0.00001 1.93647 A12 1.92266 -0.00000 -0.00000 -0.00003 -0.00003 1.92263 A13 1.90837 0.00000 -0.00001 -0.00000 -0.00001 1.90836 A14 1.91653 -0.00000 0.00001 0.00000 0.00001 1.91654 A15 1.94027 -0.00000 -0.00000 0.00000 -0.00000 1.94027 A16 1.94538 -0.00000 -0.00001 -0.00001 -0.00002 1.94535 A17 1.85763 0.00000 -0.00001 -0.00000 -0.00001 1.85762 A18 1.92544 0.00000 -0.00000 0.00001 0.00001 1.92545 A19 1.90861 -0.00000 0.00001 0.00001 0.00002 1.90863 A20 1.88417 -0.00000 0.00002 -0.00000 0.00001 1.88418 A21 1.91786 0.00001 -0.00000 0.00004 0.00004 1.91789 A22 1.90227 -0.00000 -0.00001 -0.00000 -0.00001 1.90225 A23 1.88296 -0.00000 0.00002 -0.00002 0.00000 1.88296 A24 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A25 1.95501 -0.00000 0.00002 -0.00002 -0.00000 1.95500 A26 1.90712 0.00000 -0.00002 -0.00000 -0.00002 1.90709 A27 2.14328 -0.00000 0.00003 -0.00000 0.00003 2.14331 A28 2.10539 0.00000 -0.00002 0.00000 -0.00002 2.10538 A29 2.03448 0.00000 -0.00001 -0.00000 -0.00001 2.03446 A30 1.92143 -0.00000 0.00001 -0.00001 -0.00000 1.92143 A31 1.92861 0.00000 -0.00000 0.00001 0.00001 1.92862 A32 1.92317 0.00000 -0.00001 0.00002 0.00001 1.92318 A33 1.89896 -0.00000 -0.00000 -0.00001 -0.00001 1.89895 A34 1.89672 -0.00000 -0.00000 -0.00000 -0.00001 1.89672 A35 1.89431 -0.00000 -0.00000 -0.00000 -0.00001 1.89430 A36 1.98364 -0.00000 -0.00000 -0.00001 -0.00001 1.98363 A37 2.12140 0.00000 -0.00003 -0.00000 -0.00003 2.12137 A38 2.17807 0.00000 0.00003 0.00001 0.00004 2.17811 A39 2.08186 -0.00000 0.00000 -0.00001 -0.00000 2.08186 A40 2.04571 0.00000 -0.00001 0.00000 -0.00001 2.04570 A41 2.15559 0.00000 0.00001 0.00000 0.00002 2.15560 A42 2.13203 -0.00000 0.00001 -0.00000 0.00000 2.13203 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09459 0.00000 -0.00001 0.00001 0.00000 2.09459 A45 2.00192 -0.00000 -0.00001 -0.00001 -0.00002 2.00191 A46 2.07386 -0.00000 -0.00000 -0.00001 -0.00001 2.07385 A47 2.20730 0.00000 0.00001 0.00001 0.00003 2.20733 A48 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 A49 2.11175 -0.00000 0.00000 -0.00001 -0.00000 2.11175 A50 2.12262 0.00000 -0.00001 0.00001 0.00000 2.12263 A51 2.06683 0.00000 0.00001 0.00000 0.00001 2.06684 A52 2.12271 -0.00000 0.00000 -0.00000 0.00000 2.12271 A53 2.09364 -0.00000 -0.00001 -0.00000 -0.00001 2.09363 A54 1.92734 -0.00000 -0.00001 -0.00000 -0.00001 1.92734 A55 2.14106 0.00000 -0.00002 0.00000 -0.00002 2.14104 A56 2.21475 -0.00000 0.00003 0.00000 0.00003 2.21478 A57 1.92170 -0.00000 0.00002 0.00000 0.00002 1.92172 A58 2.10961 0.00000 -0.00002 -0.00000 -0.00002 2.10959 A59 2.25181 -0.00000 0.00000 -0.00000 0.00000 2.25181 A60 2.06895 0.00000 0.00001 0.00000 0.00002 2.06897 A61 2.08561 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12863 0.00000 -0.00001 -0.00000 -0.00001 2.12862 A63 2.12522 0.00000 0.00001 0.00000 0.00001 2.12523 A64 2.08184 0.00000 -0.00000 0.00000 0.00000 2.08185 A65 2.07612 -0.00000 -0.00001 -0.00001 -0.00001 2.07611 A66 2.00438 -0.00000 -0.00001 -0.00000 -0.00001 2.00436 A67 2.12229 0.00000 0.00000 0.00001 0.00001 2.12230 A68 2.15650 -0.00000 0.00001 -0.00001 -0.00000 2.15650 A69 2.10800 0.00000 0.00000 0.00000 0.00000 2.10800 A70 2.09915 -0.00000 0.00001 0.00000 0.00001 2.09916 A71 2.07596 -0.00000 -0.00001 -0.00000 -0.00001 2.07595 A72 2.10786 0.00000 0.00001 0.00000 0.00001 2.10788 A73 2.07282 -0.00000 -0.00001 -0.00000 -0.00001 2.07281 A74 2.10249 -0.00000 0.00000 -0.00000 -0.00000 2.10249 A75 2.08968 0.00000 -0.00000 0.00001 0.00000 2.08968 A76 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A77 2.09132 -0.00000 0.00000 -0.00000 -0.00000 2.09132 A78 2.08966 0.00000 -0.00001 0.00000 -0.00000 2.08966 A79 2.10254 -0.00000 0.00001 0.00000 0.00001 2.10255 A80 2.09099 -0.00000 -0.00000 -0.00000 -0.00001 2.09098 A81 2.09502 -0.00000 0.00000 -0.00001 -0.00001 2.09502 A82 2.09317 0.00000 -0.00001 0.00000 -0.00000 2.09317 A83 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A84 3.14104 0.00001 -0.00003 0.00006 0.00004 3.14107 A85 3.14133 -0.00002 0.00028 -0.00075 -0.00048 3.14085 D1 0.00522 0.00000 -0.00001 0.00002 0.00000 0.00522 D2 -3.12385 0.00000 0.00001 0.00001 0.00003 -3.12383 D3 -0.00459 -0.00000 0.00001 -0.00002 -0.00001 -0.00460 D4 3.12544 0.00000 0.00005 0.00001 0.00006 3.12550 D5 -2.84922 0.00000 0.00006 0.00010 0.00017 -2.84905 D6 -0.76491 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-0.00000 -0.00002 -0.00002 -3.12093 D61 1.06424 0.00000 -0.00001 -0.00001 -0.00001 1.06423 D62 -1.02912 -0.00000 0.00000 -0.00002 -0.00002 -1.02914 D63 1.88211 0.00000 -0.00003 0.00016 0.00013 1.88224 D64 -1.24552 0.00000 0.00000 0.00015 0.00015 -1.24536 D65 -2.23666 0.00000 -0.00004 0.00015 0.00011 -2.23654 D66 0.91890 0.00000 -0.00001 0.00015 0.00014 0.91904 D67 -0.15204 0.00000 -0.00002 0.00017 0.00014 -0.15190 D68 3.00352 0.00000 0.00001 0.00016 0.00017 3.00369 D69 -0.00544 0.00000 0.00001 0.00002 0.00003 -0.00541 D70 3.12793 -0.00000 0.00001 -0.00000 0.00001 3.12794 D71 -3.13803 0.00000 0.00001 0.00002 0.00003 -3.13799 D72 -0.00465 0.00000 0.00001 0.00000 0.00001 -0.00464 D73 -3.13024 -0.00000 -0.00001 -0.00001 -0.00002 -3.13026 D74 0.01817 -0.00000 -0.00001 -0.00002 -0.00003 0.01814 D75 0.00255 -0.00000 -0.00001 -0.00001 -0.00002 0.00253 D76 -3.13222 -0.00000 -0.00001 -0.00002 -0.00003 -3.13225 D77 3.13659 -0.00000 0.00000 -0.00002 -0.00002 3.13658 D78 -0.00247 -0.00000 0.00000 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-0.00001 3.13980 D97 3.13915 -0.00000 -0.00000 -0.00001 -0.00001 3.13914 D98 -0.00268 -0.00000 0.00001 -0.00001 -0.00000 -0.00268 D99 -0.00204 0.00000 -0.00001 0.00001 -0.00000 -0.00204 D100 3.13931 0.00000 0.00000 0.00001 0.00001 3.13932 D101 -3.13072 0.00000 -0.00003 0.00001 -0.00002 -3.13074 D102 0.02436 0.00000 -0.00005 -0.00000 -0.00005 0.02430 D103 0.00851 -0.00000 -0.00002 -0.00002 -0.00004 0.00847 D104 -3.11959 -0.00000 -0.00004 -0.00003 -0.00008 -3.11967 D105 3.13239 -0.00000 0.00003 -0.00001 0.00001 3.13241 D106 -0.00573 -0.00000 0.00003 -0.00001 0.00001 -0.00571 D107 -0.00690 0.00000 0.00002 0.00002 0.00003 -0.00687 D108 3.13816 0.00000 0.00002 0.00002 0.00004 3.13820 D109 -0.00436 -0.00000 0.00001 -0.00000 0.00001 -0.00435 D110 -3.13941 -0.00000 -0.00000 0.00000 -0.00000 -3.13941 D111 3.12392 0.00000 0.00003 0.00002 0.00005 3.12397 D112 -0.01112 0.00000 0.00002 0.00002 0.00004 -0.01109 D113 0.00117 0.00000 -0.00000 0.00000 -0.00000 0.00117 D114 -3.13826 -0.00000 -0.00001 -0.00001 -0.00001 -3.13827 D115 3.13923 0.00000 -0.00001 0.00000 -0.00000 3.13923 D116 -0.00020 -0.00000 -0.00001 -0.00001 -0.00002 -0.00021 D117 -0.00151 0.00000 0.00000 0.00002 0.00002 -0.00148 D118 -3.14023 0.00000 -0.00001 0.00003 0.00002 -3.14022 D119 3.13358 0.00000 0.00001 0.00002 0.00004 3.13361 D120 -0.00515 0.00000 0.00000 0.00003 0.00003 -0.00512 D121 0.00309 -0.00000 -0.00001 -0.00002 -0.00003 0.00306 D122 -3.14137 -0.00000 0.00001 -0.00003 -0.00002 -3.14139 D123 -3.14065 -0.00000 -0.00000 -0.00001 -0.00002 -3.14067 D124 -0.00193 -0.00000 0.00001 -0.00002 -0.00001 -0.00194 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001906 0.000006 NO RMS Displacement 0.000332 0.000004 NO Predicted change in Energy=-9.199977D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755513 -1.647048 2.625291 2 9 0 -3.559766 -0.992481 1.760039 3 9 0 -6.957299 -0.900695 -1.466033 4 8 0 -0.770261 0.264239 -1.213802 5 7 0 -2.124966 1.985189 0.757004 6 7 0 1.552878 -1.073968 0.258591 7 7 0 -1.845626 2.693673 -0.358460 8 7 0 -3.712410 3.486206 0.629445 9 7 0 8.603053 0.952263 -1.736031 10 6 0 -1.495337 -0.220564 -0.108257 11 6 0 -0.875372 -1.588960 0.299693 12 6 0 -1.368801 0.792017 1.058046 13 6 0 -2.971539 -0.418837 -0.465720 14 6 0 -0.802715 -2.540793 -0.895566 15 6 0 0.485776 -1.415160 0.911790 16 6 0 -3.933548 -0.789722 0.474127 17 6 0 -3.419621 -0.220384 -1.772709 18 6 0 2.651127 -0.970187 1.080260 19 6 0 -5.275008 -0.957841 0.170192 20 6 0 -4.755508 -0.378654 -2.129896 21 6 0 -3.245227 2.459803 1.321761 22 6 0 2.405738 -1.243631 2.403464 23 6 0 -5.663411 -0.744888 -1.146089 24 6 0 3.937444 -0.572981 0.495408 25 6 0 -2.826101 3.582405 -0.388813 26 6 0 5.135238 -0.651812 1.222209 27 6 0 3.973878 -0.098523 -0.824804 28 6 0 6.336668 -0.259233 0.653998 29 6 0 5.170216 0.295238 -1.404257 30 6 0 6.359348 0.218207 -0.665179 31 6 0 7.596051 0.622564 -1.255879 32 1 0 -1.536672 -2.013672 1.062196 33 1 0 -0.316271 1.059085 1.178596 34 1 0 -1.745728 0.384702 1.994870 35 1 0 -0.129825 -2.138807 -1.654347 36 1 0 -1.793045 -2.675436 -1.338557 37 1 0 -0.428441 -3.517469 -0.577883 38 1 0 -0.977980 1.215500 -1.288443 39 1 0 -2.687411 0.059805 -2.521883 40 1 0 -5.989049 -1.242129 0.934397 41 1 0 -5.094157 -0.222677 -3.148382 42 1 0 -3.669147 2.037283 2.221681 43 1 0 3.088399 -1.219495 3.241466 44 1 0 -2.893231 4.325328 -1.171384 45 1 0 5.134816 -1.034708 2.237865 46 1 0 3.046578 -0.041863 -1.384912 47 1 0 7.260129 -0.324397 1.220362 48 1 0 5.192221 0.664327 -2.424687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449579 0.000000 3 F 8.762616 4.686064 0.000000 4 O 4.551882 4.266664 6.300805 0.000000 5 N 4.998079 3.454165 6.051585 2.946349 0.000000 6 N 2.562319 5.329176 8.684899 3.058711 4.809719 7 N 5.874568 4.584108 6.346291 2.791088 1.350644 8 N 7.091969 4.621707 5.845104 4.736546 2.188447 9 N 9.346734 12.803856 15.672617 9.413029 11.062213 10 C 3.817520 2.889335 5.669142 1.408190 2.451623 11 C 2.841049 3.113579 6.370348 2.395008 3.813812 12 C 3.594162 2.911624 6.361412 2.407923 1.444323 13 C 4.995374 2.372569 4.137523 2.423189 2.826851 14 C 3.952630 4.129266 6.394862 2.823213 4.996384 15 C 1.750033 4.155069 7.830586 2.985992 4.289790 16 C 5.229703 1.354398 3.594386 3.737155 3.324323 17 C 6.229728 3.618852 3.615528 2.750700 3.597240 18 C 2.537443 6.248024 9.940337 4.300282 5.625816 19 C 6.547495 2.338989 2.347467 4.868436 4.350694 20 C 7.388638 4.115602 2.358204 4.139413 4.565272 21 C 5.879739 3.494179 5.730988 4.168338 1.341340 22 C 1.713241 6.005357 10.136917 5.044329 5.802016 23 C 7.499319 3.596138 1.341934 4.996583 4.857539 24 C 3.976771 7.614685 11.074749 5.077875 6.585247 25 C 7.018544 5.107388 6.190751 3.989651 2.087004 26 C 4.705436 8.718281 12.390241 6.453543 7.738265 27 C 4.965779 8.014760 10.979312 4.773862 6.636254 28 C 6.079582 9.985009 13.477224 7.366895 8.754844 29 C 6.284850 9.374625 12.186497 5.943610 7.794015 30 C 6.760868 10.282815 13.387547 7.150834 8.782279 31 C 8.185816 11.668607 14.634360 8.374087 10.020309 32 H 2.798534 2.371229 6.083902 3.310050 4.053409 33 H 3.250354 3.881658 7.412022 2.561533 2.075279 34 H 3.283541 2.289654 6.386750 3.355834 2.058565 35 H 4.397834 4.973589 6.941382 2.525642 5.177117 36 H 4.823362 3.943975 5.462186 3.115019 5.120837 37 H 3.893654 4.652595 7.089591 3.850007 5.910953 38 H 5.149416 4.564433 6.345241 0.976533 2.468168 39 H 6.423430 4.494793 4.502147 2.329878 3.843768 40 H 6.965069 2.577872 2.610776 5.841203 5.037677 41 H 8.341629 5.199957 2.600251 4.761909 5.379853 42 H 5.771898 3.066683 5.748295 4.832160 2.128964 43 H 2.450476 6.815003 11.098569 6.077839 6.604674 44 H 7.962245 6.108732 6.626824 4.582712 3.128125 45 H 4.438846 8.707805 12.647374 6.962126 8.001072 46 H 4.889512 7.378223 10.041003 3.832914 5.953285 47 H 6.784782 10.853927 14.480473 8.411825 9.676202 48 H 7.108383 9.841455 12.287358 6.097336 8.087587 6 7 8 9 10 6 N 0.000000 7 N 5.111331 0.000000 8 N 6.975383 2.255869 0.000000 9 N 7.601914 10.682000 12.794021 0.000000 10 C 3.186611 2.945858 4.381753 10.295759 0.000000 11 C 2.482600 4.440214 5.823644 10.022102 1.556691 12 C 3.557702 2.418707 3.596505 10.357144 1.549708 13 C 4.628625 3.311631 4.122819 11.724538 1.531752 14 C 3.005407 5.364306 6.864160 10.068580 2.546182 15 C 1.296838 4.891980 6.459711 8.860352 2.528312 16 C 5.498010 4.145679 4.284458 12.848567 2.570600 17 C 5.438798 3.601290 4.426610 12.079782 2.544262 18 C 1.375523 5.976167 7.781856 6.859499 4.378090 19 C 6.829445 5.037230 4.733093 14.137990 3.860962 20 C 6.781155 4.587439 4.862012 13.430474 3.839367 21 C 6.053072 2.199254 1.323277 12.329011 3.505914 22 C 2.314441 6.419087 7.934118 7.769433 4.751188 23 C 7.359093 5.198033 4.986089 14.379164 4.327223 24 C 2.448106 6.696567 8.661133 5.391994 5.477564 25 C 6.424672 1.323668 1.353383 11.805008 4.038839 26 C 3.733642 7.900839 9.785471 4.832182 6.776477 27 C 2.826036 6.471512 8.604891 4.833607 5.517304 28 C 4.868756 8.757549 10.724406 3.509482 7.869106 29 C 4.210098 7.487872 9.655013 3.510858 6.809939 30 C 5.062136 8.575758 10.667529 2.592253 7.886619 31 C 6.456917 9.707735 11.816775 1.163315 9.202240 32 H 3.327783 4.926744 5.930410 10.928901 2.141706 33 H 2.981618 2.715390 4.210254 9.384072 2.164183 34 H 4.002897 3.298407 3.918105 11.015399 2.202768 35 H 2.761286 5.289249 7.049211 9.264154 2.816855 36 H 4.038661 5.458084 6.747060 11.018033 2.762004 37 H 3.255151 6.374547 7.829020 10.143358 3.496913 38 H 3.747028 1.950044 4.038750 9.595094 1.929450 39 H 5.195817 3.510878 4.766730 11.352912 2.706517 40 H 7.574011 5.859178 5.256731 14.995866 4.724846 41 H 7.517662 5.180900 5.471473 13.819870 4.711038 42 H 6.387734 3.226949 2.153244 12.940157 3.905372 43 H 3.358057 7.253754 8.672789 7.739730 5.764472 44 H 7.138985 2.102527 2.148992 11.994204 4.873344 45 H 4.092597 8.328763 10.064745 5.636362 7.079975 46 H 2.448976 5.698282 7.885989 5.655616 4.721310 47 H 5.836058 9.721944 11.630412 3.489064 8.856308 48 H 4.844220 7.610443 9.827674 3.491551 7.132483 11 12 13 14 15 11 C 0.000000 12 C 2.547081 0.000000 13 C 2.519715 2.521270 0.000000 14 C 1.529677 3.904443 3.064516 0.000000 15 C 1.502528 2.886603 3.852690 2.488734 0.000000 16 C 3.165698 3.069329 1.395109 3.839846 4.484767 17 C 3.555426 3.639230 1.395844 3.605811 4.887346 18 C 3.664473 4.389269 5.857339 4.277817 2.217009 19 C 4.446558 4.371354 2.449669 4.862405 5.826297 20 C 4.735314 4.796168 2.440008 4.671508 6.147947 21 C 4.801387 2.524288 3.399494 5.990690 5.394793 22 C 3.912900 4.494570 6.150415 4.781255 2.437369 23 C 5.072284 5.065961 2.795601 5.187909 6.518944 24 C 4.922775 5.507814 6.977218 5.317537 3.577241 25 C 5.569776 3.464591 4.004623 6.468728 6.134798 26 C 6.152781 6.664392 8.283914 6.581225 4.721924 27 C 5.196260 5.734319 6.962065 5.365215 4.112924 28 C 7.342154 7.787339 9.376671 7.653591 5.969553 29 C 6.557651 7.004890 8.226721 6.631572 5.498501 30 C 7.519176 7.938707 9.354735 7.678562 6.297108 31 C 8.892449 9.260213 10.648137 8.981978 7.707601 32 H 1.095038 2.810710 2.633794 2.156242 2.114505 33 H 2.845559 1.092556 3.455211 4.183049 2.614642 34 H 2.743444 1.088861 2.864052 4.219291 3.064665 35 H 2.162509 4.181132 3.527955 1.090927 2.736364 36 H 2.169428 4.236381 2.691269 1.093217 3.441712 37 H 2.165418 4.704489 4.010168 1.093115 2.733976 38 H 3.224547 2.416214 2.705958 3.780848 3.728804 39 H 3.736737 3.884683 2.130172 3.600012 4.902524 40 H 5.164575 5.049725 3.426879 5.650960 6.477175 41 H 5.617304 5.709809 3.426465 5.372645 7.003047 42 H 4.964761 2.862922 3.706927 6.236380 5.558647 43 H 4.949951 5.355384 7.148925 5.831092 3.498474 44 H 6.419862 4.447306 4.796999 7.182614 6.979291 45 H 6.339248 6.857546 8.567477 6.880477 4.849412 46 H 4.540165 5.114585 6.099570 4.615319 3.703848 47 H 8.284511 8.702366 10.370093 8.625487 6.868540 48 H 7.022481 7.429183 8.465092 6.967803 6.132453 16 17 18 19 20 16 C 0.000000 17 C 2.374140 0.000000 18 C 6.614976 6.749490 0.000000 19 C 1.385697 2.785887 7.978220 0.000000 20 C 2.761437 1.391843 8.094026 2.428115 0.000000 21 C 3.428073 4.097507 6.825698 4.138407 4.717173 22 C 6.641906 7.240322 1.373265 8.003939 8.519565 23 C 2.370557 2.387960 8.610397 1.388813 1.387909 24 C 7.874004 7.706820 1.467799 9.226220 9.082807 25 C 4.592015 4.090066 7.272160 5.188783 4.737507 26 C 9.100633 9.074210 2.508450 10.467742 10.446918 27 C 8.043156 7.455011 2.477647 9.341859 8.830850 28 C 10.285480 10.053636 3.777614 11.642729 11.436814 29 C 9.358631 8.613183 3.757650 10.637284 9.975003 30 C 10.404693 9.851255 4.267287 11.723446 11.226828 31 C 11.743897 11.059959 5.696198 13.045900 12.422856 32 H 2.754794 3.846825 4.315884 3.985675 4.819091 33 H 4.122991 4.469678 3.596257 5.447379 5.720144 34 H 2.911784 4.166857 4.690903 4.193768 5.162866 35 H 4.562755 3.810133 4.071541 5.585385 4.972044 36 H 3.379865 2.976830 5.339402 4.165396 3.831137 37 H 4.564329 4.609288 4.326873 5.531774 5.566364 38 H 3.982832 2.873654 4.853700 5.031449 4.185581 39 H 3.354196 1.084389 6.521986 3.870211 2.150099 40 H 2.154438 3.869670 8.645685 1.083828 3.414250 41 H 3.845924 2.167153 8.856050 3.403837 1.084586 42 H 3.334038 4.595049 7.091797 3.969655 5.094423 43 H 7.559802 8.276140 2.219048 8.913348 9.543868 44 H 5.472998 4.615428 7.990762 5.948493 5.149201 45 H 9.241537 9.482944 2.740971 10.613464 10.831725 46 H 7.262057 6.480276 2.663689 8.515055 7.844806 47 H 11.228169 11.091725 4.656132 12.594990 12.474082 48 H 9.684887 8.681683 4.627467 10.905398 10.006599 21 22 23 24 25 21 C 0.000000 22 C 6.842435 0.000000 23 C 4.712531 8.829453 0.000000 24 C 7.840370 2.537041 9.741687 0.000000 25 C 2.088531 7.645886 5.229653 7.987154 0.000000 26 C 8.940037 3.032456 11.055692 1.403270 9.160072 27 C 7.954134 3.767234 9.664282 1.403352 7.744614 28 C 9.982574 4.413829 12.144055 2.424844 9.990095 29 C 9.106931 4.950677 10.886505 2.425337 8.705038 30 C 10.060843 5.213883 12.070856 2.799743 9.786046 31 C 11.293935 6.619126 13.330240 4.228681 10.868933 32 H 4.795677 4.234921 4.849362 5.688829 5.923186 33 H 3.249814 3.769899 6.103310 4.607003 3.888851 34 H 2.647191 4.478067 5.146828 5.955165 4.132125 35 H 6.301599 4.867879 5.729040 4.859622 6.450097 36 H 5.962952 5.803668 4.329410 6.373558 6.413252 37 H 6.875370 4.700142 5.951048 5.374282 7.496182 38 H 3.674488 5.579162 5.081009 5.526498 3.134825 39 H 4.565605 7.204037 3.375932 7.307062 4.120430 40 H 4.624166 8.522359 2.163726 9.958701 5.918720 41 H 5.531403 9.386894 2.146143 9.745242 5.219000 42 H 1.080781 6.906640 4.802024 8.225188 3.148461 43 H 7.572141 1.081137 9.801534 2.946132 8.439104 44 H 3.133665 8.477730 5.777684 8.569115 1.081138 45 H 9.125567 2.742069 11.319755 2.164036 9.570443 46 H 7.291860 4.025757 8.741578 2.147401 6.972510 47 H 10.868512 5.080338 13.145143 3.409925 10.935474 48 H 9.404793 5.892015 11.021137 3.410624 8.772312 26 27 28 29 30 26 C 0.000000 27 C 2.417675 0.000000 28 C 1.385790 2.792036 0.000000 29 C 2.792213 1.386376 2.429910 0.000000 30 C 2.411972 2.411694 1.403101 1.402214 0.000000 31 C 3.717600 3.718323 2.451784 2.452311 1.428938 32 H 6.811362 6.131453 8.076767 7.509780 8.385239 33 H 5.713845 4.874325 6.802556 6.111966 6.976423 34 H 7.001362 6.395151 8.218134 7.706643 8.532048 35 H 6.181151 4.657389 7.118763 5.837599 6.974478 36 H 7.658570 6.337335 8.712092 7.570748 8.676873 37 H 6.512055 5.579478 7.609227 6.823826 7.748353 38 H 6.867435 5.144173 7.710512 6.217766 7.430978 39 H 8.701635 6.875893 9.571938 7.940202 9.236682 40 H 11.143656 10.181479 12.368023 11.504868 12.536911 41 H 11.132240 9.361821 12.046709 10.424374 11.727893 42 H 9.259988 8.500504 10.384987 9.711668 10.593098 43 H 2.930736 4.309896 4.262434 5.311414 5.294144 44 H 9.744615 8.176048 10.466196 9.017485 10.135823 45 H 1.085434 3.406489 2.134114 3.877507 3.390714 46 H 3.395824 1.084812 3.876738 2.150314 3.400015 47 H 2.149968 3.877264 1.085262 3.411790 2.158956 48 H 3.877541 2.150797 3.411895 1.085352 2.158027 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289876 3.308287 0.000000 34 H 9.894078 2.581818 1.778889 0.000000 35 H 8.214201 3.061777 4.276311 4.721866 0.000000 36 H 9.951822 2.503452 4.739575 4.525309 1.775949 37 H 9.054945 2.485848 4.903331 4.856052 1.774445 38 H 8.594570 4.033013 2.559024 3.472723 3.479170 39 H 10.376369 4.297572 4.507151 4.625298 3.482492 40 H 13.886299 4.520539 6.126633 4.666578 6.468085 41 H 12.858358 5.795889 6.572203 6.167166 5.527050 42 H 11.874322 4.722509 3.645089 2.545979 6.707467 43 H 6.628591 5.174091 4.586844 5.243685 5.930521 44 H 11.123966 6.856533 4.778229 5.183673 7.046609 45 H 4.583719 6.844656 5.934675 7.029627 6.639638 46 H 4.599545 5.557207 4.369486 5.879718 3.815666 47 H 2.672331 8.958927 7.701792 9.066871 8.134338 48 H 2.673248 8.037912 6.594162 8.230785 6.064253 36 37 38 39 40 36 H 0.000000 37 H 1.774765 0.000000 38 H 3.975705 4.817457 0.000000 39 H 3.111541 4.656068 2.403988 0.000000 40 H 4.982683 6.195524 6.007642 4.953960 0.000000 41 H 4.493199 6.263548 4.740321 2.502944 4.302232 42 H 6.197158 7.013915 4.498741 5.232172 4.218244 43 H 6.850173 5.677700 6.556273 8.259102 9.366063 44 H 7.088657 8.242384 3.654164 4.478940 6.709320 45 H 7.967311 6.711361 7.407062 9.221734 11.201894 46 H 5.509974 4.980652 4.217503 5.846508 9.405444 47 H 9.697186 8.517247 8.748247 10.635109 13.284002 48 H 7.818417 7.244995 6.298113 7.903385 11.829574 41 42 43 44 45 41 H 0.000000 42 H 5.997971 0.000000 43 H 10.429671 7.570403 0.000000 44 H 5.425583 4.165343 9.273521 0.000000 45 H 11.588915 9.324546 2.286740 10.237309 0.000000 46 H 8.331512 7.901349 4.774090 7.375586 4.297790 47 H 13.104376 11.226275 4.721164 11.420644 2.461059 48 H 10.349884 10.099386 6.330888 8.963717 4.962803 46 47 48 46 H 0.000000 47 H 4.961985 0.000000 48 H 2.486689 4.305834 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865606 0.0629537 0.0602728 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2402800626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1859764787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000005 0.000004 0.000006 Rot= 1.000000 -0.000016 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3042 1925. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3365 2807. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857373 A.U. after 6 cycles NFock= 6 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 -0.000001372 -0.000001652 -0.000008117 2 9 0.000002160 0.000000156 -0.000001796 3 9 -0.000008603 -0.000000242 -0.000000178 4 8 0.000000756 0.000003922 -0.000005942 5 7 0.000000728 0.000010468 0.000014300 6 7 0.000000845 0.000001010 0.000005675 7 7 0.000003091 -0.000005589 -0.000005673 8 7 0.000005003 0.000002502 0.000002374 9 7 -0.000008921 -0.000009669 -0.000001350 10 6 -0.000008158 -0.000008708 0.000012127 11 6 0.000003415 0.000010963 -0.000009596 12 6 0.000001237 -0.000001708 -0.000003725 13 6 0.000000564 0.000003757 -0.000010071 14 6 -0.000002112 -0.000002517 0.000001423 15 6 0.000004210 -0.000002399 0.000007928 16 6 0.000003650 -0.000001181 0.000010244 17 6 0.000004764 0.000000969 0.000004913 18 6 -0.000002743 0.000001676 -0.000003329 19 6 -0.000007459 0.000000154 -0.000004927 20 6 -0.000009832 -0.000001209 0.000001542 21 6 0.000001565 -0.000012672 -0.000008924 22 6 0.000002226 -0.000004369 -0.000000020 23 6 0.000015818 0.000003553 0.000004373 24 6 0.000001245 -0.000001725 -0.000004242 25 6 -0.000003609 -0.000001780 0.000008356 26 6 0.000002793 0.000003981 -0.000007017 27 6 -0.000001147 -0.000000542 0.000001401 28 6 -0.000009133 -0.000003073 -0.000003872 29 6 0.000002900 -0.000002449 0.000004057 30 6 -0.000001626 -0.000005840 -0.000005005 31 6 0.000011744 0.000019263 -0.000002329 32 1 -0.000001453 -0.000001525 0.000004359 33 1 0.000000328 -0.000000321 -0.000001512 34 1 -0.000002925 -0.000002460 0.000000827 35 1 -0.000000720 0.000002072 0.000000595 36 1 -0.000001792 0.000000168 -0.000001911 37 1 -0.000000160 -0.000000481 -0.000003113 38 1 0.000001205 0.000002688 0.000001079 39 1 0.000000090 0.000001402 0.000001698 40 1 0.000002363 -0.000000282 0.000002525 41 1 -0.000000144 0.000001926 0.000002149 42 1 -0.000001701 0.000002151 0.000004078 43 1 0.000001927 -0.000001215 -0.000001998 44 1 -0.000001430 0.000001529 0.000003739 45 1 0.000000855 -0.000001993 0.000001093 46 1 -0.000001026 0.000000997 -0.000002330 47 1 0.000001643 -0.000001051 -0.000001373 48 1 -0.000001057 0.000001343 -0.000002506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019263 RMS 0.000004986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014207 RMS 0.000002456 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= -5.44D-09 DEPred=-9.20D-09 R= 5.91D-01 Trust test= 5.91D-01 RLast= 1.34D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00365 0.00435 0.00569 0.00691 Eigenvalues --- 0.00987 0.01010 0.01328 0.01512 0.01714 Eigenvalues --- 0.01777 0.01814 0.01879 0.01990 0.02048 Eigenvalues --- 0.02060 0.02122 0.02130 0.02166 0.02168 Eigenvalues --- 0.02172 0.02179 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02231 0.02243 0.02250 0.02261 Eigenvalues --- 0.02417 0.02453 0.02503 0.02562 0.02725 Eigenvalues --- 0.03367 0.04043 0.04896 0.05220 0.05583 Eigenvalues --- 0.05655 0.05693 0.05906 0.06137 0.06560 Eigenvalues --- 0.06912 0.07969 0.08429 0.09220 0.12740 Eigenvalues --- 0.14740 0.15790 0.15954 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16041 0.16080 0.16221 0.16480 0.16974 Eigenvalues --- 0.17326 0.19169 0.20552 0.21967 0.22353 Eigenvalues --- 0.22709 0.23305 0.23446 0.23985 0.24269 Eigenvalues --- 0.24426 0.24672 0.24785 0.25001 0.25025 Eigenvalues --- 0.25119 0.25223 0.25812 0.26066 0.27345 Eigenvalues --- 0.27565 0.29321 0.29393 0.30010 0.31328 Eigenvalues --- 0.32195 0.33081 0.34101 0.34255 0.34452 Eigenvalues --- 0.34458 0.34538 0.34710 0.34804 0.35334 Eigenvalues --- 0.35341 0.35394 0.35418 0.35467 0.35493 Eigenvalues --- 0.35567 0.35891 0.35899 0.36057 0.36103 Eigenvalues --- 0.37007 0.41233 0.41543 0.41981 0.42505 Eigenvalues --- 0.42844 0.43980 0.45062 0.45650 0.46045 Eigenvalues --- 0.46562 0.46818 0.47388 0.47447 0.47810 Eigenvalues --- 0.48074 0.48597 0.48986 0.49716 0.52161 Eigenvalues --- 0.53003 0.53605 0.55921 0.56592 0.60609 Eigenvalues --- 0.62392 0.65367 1.26984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.39934147D-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: 1.09803 -0.09803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022214 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30708 -0.00001 0.00000 -0.00001 -0.00000 3.30708 R2 3.23756 0.00000 -0.00000 0.00000 0.00000 3.23756 R3 2.55944 -0.00000 0.00000 0.00000 0.00000 2.55944 R4 2.53589 0.00001 -0.00000 0.00001 0.00001 2.53590 R5 2.66109 0.00001 -0.00000 0.00001 0.00001 2.66110 R6 1.84538 0.00000 -0.00000 0.00000 0.00000 1.84538 R7 2.55235 0.00000 -0.00000 0.00000 0.00000 2.55235 R8 2.72938 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53477 -0.00001 -0.00000 -0.00000 -0.00001 2.53476 R10 2.45067 -0.00000 -0.00000 -0.00001 -0.00001 2.45066 R11 2.59936 -0.00001 0.00000 -0.00000 -0.00000 2.59936 R12 2.50137 0.00000 -0.00000 0.00000 0.00000 2.50137 R13 2.50063 -0.00000 -0.00000 -0.00000 -0.00000 2.50063 R14 2.55752 -0.00001 0.00000 -0.00000 -0.00000 2.55752 R15 2.19835 -0.00001 0.00000 -0.00000 -0.00000 2.19834 R16 2.94172 -0.00000 0.00000 -0.00000 -0.00000 2.94172 R17 2.92852 -0.00001 -0.00000 -0.00001 -0.00001 2.92851 R18 2.89459 -0.00001 0.00000 -0.00001 -0.00001 2.89458 R19 2.89067 0.00000 0.00000 0.00000 0.00000 2.89067 R20 2.83937 0.00000 -0.00000 0.00000 -0.00000 2.83937 R21 2.06932 0.00000 -0.00000 0.00001 0.00001 2.06933 R22 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 -0.00000 0.00000 0.00000 2.05765 R24 2.63637 -0.00000 -0.00000 -0.00000 -0.00001 2.63637 R25 2.63776 -0.00001 0.00000 -0.00000 -0.00000 2.63776 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06588 0.00000 0.00000 0.00000 0.00000 2.06588 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00001 0.00001 2.61859 R30 2.63020 0.00000 -0.00000 0.00000 0.00000 2.63020 R31 2.04920 0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 -0.00000 -0.00000 -0.00000 2.59509 R33 2.77374 0.00000 -0.00000 -0.00000 -0.00000 2.77374 R34 2.62448 -0.00000 -0.00000 -0.00001 -0.00001 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62277 -0.00000 0.00000 -0.00000 0.00000 2.62277 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R41 2.65195 -0.00000 -0.00000 -0.00000 -0.00000 2.65195 R42 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R43 2.61876 -0.00000 0.00000 -0.00000 -0.00000 2.61876 R44 2.05117 0.00000 -0.00000 0.00001 0.00001 2.05118 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 -0.00000 -0.00000 2.65147 R48 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R49 2.64980 -0.00000 -0.00000 -0.00000 -0.00000 2.64980 R50 2.05102 0.00000 -0.00000 0.00000 0.00000 2.05102 R51 2.70030 0.00001 0.00000 0.00001 0.00001 2.70031 A1 1.56128 0.00000 -0.00000 0.00000 -0.00000 1.56128 A2 1.86069 0.00000 0.00000 0.00002 0.00002 1.86070 A3 2.09116 -0.00000 -0.00000 -0.00002 -0.00002 2.09114 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91225 A5 2.26764 0.00000 0.00000 -0.00000 0.00000 2.26765 A6 1.95622 0.00000 0.00000 0.00000 0.00001 1.95623 A7 1.79049 -0.00000 0.00000 -0.00001 -0.00001 1.79049 A8 1.79011 0.00000 0.00000 -0.00001 -0.00001 1.79010 A9 1.87896 0.00000 0.00000 0.00002 0.00002 1.87898 A10 1.90060 -0.00000 0.00000 0.00001 0.00001 1.90061 A11 1.93647 0.00000 0.00000 -0.00000 -0.00000 1.93647 A12 1.92263 0.00000 -0.00000 -0.00001 -0.00002 1.92262 A13 1.90836 0.00000 -0.00000 -0.00000 -0.00000 1.90836 A14 1.91654 -0.00000 0.00000 -0.00001 -0.00001 1.91654 A15 1.94027 -0.00000 -0.00000 -0.00000 -0.00000 1.94027 A16 1.94535 0.00000 -0.00000 0.00001 0.00001 1.94536 A17 1.85762 0.00000 -0.00000 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1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12137 0.00000 -0.00000 0.00000 -0.00000 2.12137 A38 2.17811 -0.00000 0.00000 0.00000 0.00000 2.17812 A39 2.08186 -0.00000 -0.00000 -0.00001 -0.00001 2.08185 A40 2.04570 0.00000 -0.00000 0.00001 0.00001 2.04570 A41 2.15560 -0.00000 0.00000 -0.00000 -0.00000 2.15560 A42 2.13203 -0.00000 0.00000 -0.00000 -0.00000 2.13203 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05654 A44 2.09459 0.00000 0.00000 0.00001 0.00001 2.09460 A45 2.00191 -0.00000 -0.00000 -0.00000 -0.00000 2.00190 A46 2.07385 -0.00000 -0.00000 -0.00001 -0.00001 2.07384 A47 2.20733 0.00000 0.00000 0.00001 0.00001 2.20734 A48 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 A49 2.11175 -0.00000 -0.00000 -0.00001 -0.00001 2.11174 A50 2.12263 0.00000 0.00000 0.00001 0.00001 2.12264 A51 2.06684 -0.00000 0.00000 -0.00000 -0.00000 2.06684 A52 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A53 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A54 1.92734 -0.00000 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0.00001 0.00012 0.00014 -0.76463 D7 1.34661 -0.00000 0.00002 0.00012 0.00014 1.34674 D8 3.00495 0.00000 0.00001 -0.00004 -0.00002 3.00492 D9 0.01400 0.00000 -0.00001 0.00009 0.00009 0.01408 D10 -1.01418 0.00000 -0.00002 -0.00006 -0.00008 -1.01426 D11 1.06410 -0.00000 -0.00001 -0.00007 -0.00008 1.06401 D12 3.13302 0.00000 -0.00002 -0.00005 -0.00007 3.13295 D13 1.94195 -0.00000 0.00001 -0.00023 -0.00022 1.94174 D14 -2.26296 -0.00000 0.00001 -0.00023 -0.00022 -2.26318 D15 -0.19404 -0.00000 0.00001 -0.00021 -0.00021 -0.19424 D16 -0.02133 -0.00000 0.00001 -0.00011 -0.00010 -0.02143 D17 3.12755 -0.00000 -0.00000 -0.00003 -0.00003 3.12751 D18 -2.99230 -0.00000 -0.00001 0.00004 0.00002 -2.99228 D19 0.15657 0.00000 -0.00003 0.00012 0.00010 0.15667 D20 -0.00425 -0.00000 0.00000 -0.00001 -0.00001 -0.00426 D21 3.12432 0.00000 -0.00000 0.00001 0.00000 3.12433 D22 0.00059 0.00000 -0.00000 0.00001 0.00001 0.00060 D23 -3.12700 0.00000 -0.00000 0.00002 0.00001 -3.12698 D24 -0.00256 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 -0.00000 -0.00000 0.00000 0.00000 3.13914 D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00000 -0.00269 D99 -0.00204 0.00000 -0.00000 0.00001 0.00001 -0.00203 D100 3.13932 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13074 0.00000 -0.00000 0.00002 0.00001 -3.13073 D102 0.02430 0.00000 -0.00001 0.00001 0.00001 0.02431 D103 0.00847 -0.00000 -0.00000 -0.00000 -0.00001 0.00847 D104 -3.11967 -0.00000 -0.00001 -0.00000 -0.00001 -3.11968 D105 3.13241 -0.00000 0.00000 -0.00002 -0.00001 3.13239 D106 -0.00571 -0.00000 0.00000 -0.00001 -0.00001 -0.00572 D107 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00686 D108 3.13820 0.00000 0.00000 0.00000 0.00001 3.13821 D109 -0.00435 0.00000 0.00000 0.00001 0.00001 -0.00435 D110 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D111 3.12397 0.00000 0.00000 0.00001 0.00001 3.12398 D112 -0.01109 -0.00000 0.00000 -0.00000 0.00000 -0.01109 D113 0.00117 -0.00000 -0.00000 -0.00001 -0.00001 0.00116 D114 -3.13827 0.00000 -0.00000 0.00000 0.00000 -3.13827 D115 3.13923 -0.00000 -0.00000 -0.00001 -0.00001 3.13922 D116 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D117 -0.00148 -0.00000 0.00000 -0.00001 -0.00001 -0.00149 D118 -3.14022 -0.00000 0.00000 -0.00002 -0.00002 -3.14023 D119 3.13361 0.00000 0.00000 -0.00000 0.00000 3.13362 D120 -0.00512 -0.00000 0.00000 -0.00001 -0.00001 -0.00512 D121 0.00306 0.00000 -0.00000 0.00001 0.00001 0.00307 D122 -3.14139 0.00000 -0.00000 0.00002 0.00002 -3.14137 D123 -3.14067 0.00000 -0.00000 0.00000 -0.00000 -3.14067 D124 -0.00194 0.00000 -0.00000 0.00001 0.00001 -0.00193 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001055 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-5.330853D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755576 -1.647465 2.625303 2 9 0 -3.559746 -0.992425 1.760066 3 9 0 -6.957289 -0.900536 -1.466006 4 8 0 -0.770191 0.264095 -1.213784 5 7 0 -2.124797 1.985181 0.756932 6 7 0 1.552813 -1.074005 0.258658 7 7 0 -1.845267 2.693636 -0.358504 8 7 0 -3.712176 3.486240 0.629115 9 7 0 8.602813 0.952655 -1.736115 10 6 0 -1.495305 -0.220639 -0.108228 11 6 0 -0.875424 -1.589051 0.299797 12 6 0 -1.368740 0.791962 1.058048 13 6 0 -2.971508 -0.418846 -0.465701 14 6 0 -0.802876 -2.540966 -0.895404 15 6 0 0.485749 -1.415311 0.911853 16 6 0 -3.933528 -0.789674 0.474152 17 6 0 -3.419578 -0.220384 -1.772691 18 6 0 2.651102 -0.970325 1.080285 19 6 0 -5.275000 -0.957736 0.170221 20 6 0 -4.755474 -0.378601 -2.129874 21 6 0 -3.245168 2.459788 1.321470 22 6 0 2.405784 -1.243987 2.403458 23 6 0 -5.663390 -0.744781 -1.146060 24 6 0 3.937371 -0.572991 0.495420 25 6 0 -2.825695 3.582415 -0.388993 26 6 0 5.135202 -0.651843 1.222155 27 6 0 3.973721 -0.098361 -0.824730 28 6 0 6.336582 -0.259127 0.653939 29 6 0 5.170013 0.295540 -1.404186 30 6 0 6.359183 0.218487 -0.665174 31 6 0 7.595837 0.623008 -1.255875 32 1 0 -1.536738 -2.013661 1.062349 33 1 0 -0.316194 1.058953 1.178633 34 1 0 -1.745749 0.384701 1.994864 35 1 0 -0.129984 -2.139060 -1.654225 36 1 0 -1.793228 -2.675568 -1.338364 37 1 0 -0.428655 -3.517653 -0.577689 38 1 0 -0.977752 1.215394 -1.288394 39 1 0 -2.687352 0.059773 -2.521862 40 1 0 -5.989044 -1.241980 0.934438 41 1 0 -5.094118 -0.222616 -3.148360 42 1 0 -3.669264 2.037271 2.221310 43 1 0 3.088490 -1.219963 3.241426 44 1 0 -2.892672 4.325358 -1.171559 45 1 0 5.134848 -1.034862 2.237768 46 1 0 3.046394 -0.041676 -1.384794 47 1 0 7.260070 -0.324307 1.220259 48 1 0 5.191950 0.664765 -2.424569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449687 0.000000 3 F 8.762704 4.686073 0.000000 4 O 4.551990 4.266643 6.300807 0.000000 5 N 4.998347 3.454199 6.051594 2.946322 0.000000 6 N 2.562314 5.329084 8.684836 3.058585 4.809543 7 N 5.874746 4.584192 6.346448 2.791050 1.350645 8 N 7.092285 4.621766 5.845005 4.736431 2.188445 9 N 9.346749 12.803689 15.672397 9.412764 11.061781 10 C 3.817654 2.889307 5.669135 1.408195 2.451612 11 C 2.841048 3.113508 6.370336 2.395026 3.813795 12 C 3.594414 2.911592 6.361389 2.407930 1.444321 13 C 4.995494 2.372563 4.137521 2.423187 2.826852 14 C 3.952531 4.129144 6.394794 2.823261 4.996368 15 C 1.750033 4.155037 7.830582 2.985988 4.289790 16 C 5.229814 1.354399 3.594389 3.737146 3.324348 17 C 6.229833 3.618849 3.615530 2.750700 3.597217 18 C 2.537443 6.247978 9.940304 4.300208 5.625725 19 C 6.547595 2.338997 2.347468 4.868434 4.350720 20 C 7.388734 4.115602 2.358204 4.139415 4.565257 21 C 5.880089 3.494152 5.730762 4.168224 1.341338 22 C 1.713242 6.005396 10.136954 5.044360 5.802132 23 C 7.499409 3.596139 1.341938 4.996581 4.857542 24 C 3.976772 7.614592 11.074659 5.077718 6.585021 25 C 7.018770 5.107489 6.190870 3.989565 2.086998 26 C 4.705445 8.718226 12.390173 6.453402 7.738081 27 C 4.965774 8.014590 10.979148 4.773619 6.635866 28 C 6.079588 9.984916 13.477113 7.366707 8.754568 29 C 6.284848 9.374436 12.186299 5.943338 7.793560 30 C 6.760875 10.282667 13.387380 7.150596 8.781885 31 C 8.185828 11.668443 14.634166 8.373829 10.019862 32 H 2.798504 2.371138 6.083913 3.310068 4.053373 33 H 3.250575 3.881603 7.412008 2.561557 2.075277 34 H 3.283866 2.289583 6.386674 3.355843 2.058564 35 H 4.397755 4.973472 6.941287 2.525670 5.177096 36 H 4.823283 3.943834 5.462101 3.115083 5.120818 37 H 3.893478 4.652484 7.089532 3.850050 5.910947 38 H 5.149506 4.564456 6.345357 0.976534 2.468124 39 H 6.423529 4.494785 4.502153 2.329876 3.843715 40 H 6.965151 2.577873 2.610788 5.841194 5.037706 41 H 8.341720 5.199956 2.600249 4.761913 5.379827 42 H 5.772321 3.066560 5.747879 4.832044 2.128966 43 H 2.450481 6.815075 11.098632 6.077890 6.604849 44 H 7.962442 6.108864 6.627048 4.582637 3.128121 45 H 4.438861 8.707810 12.647361 6.962038 8.000998 46 H 4.889508 7.378018 10.040812 3.832631 5.952844 47 H 6.784787 10.853856 14.480377 8.411650 9.675956 48 H 7.108378 9.841221 12.287107 6.097020 8.087041 6 7 8 9 10 6 N 0.000000 7 N 5.111061 0.000000 8 N 6.975183 2.255873 0.000000 9 N 7.601905 10.681348 12.793448 0.000000 10 C 3.186512 2.945863 4.381683 10.295562 0.000000 11 C 2.482599 4.440198 5.823589 10.022084 1.556691 12 C 3.557573 2.418690 3.596500 10.356883 1.549702 13 C 4.628542 3.311714 4.122731 11.724328 1.531747 14 C 3.005513 5.364317 6.864066 10.068722 2.546178 15 C 1.296834 4.891921 6.459700 8.860345 2.528316 16 C 5.497928 4.145793 4.284443 12.848378 2.570584 17 C 5.438724 3.601374 4.426438 12.079538 2.544262 18 C 1.375522 5.975957 7.781764 6.859506 4.378045 19 C 6.829375 5.037374 4.733067 14.137800 3.860951 20 C 6.781087 4.587559 4.861840 13.430231 3.839363 21 C 6.052923 2.199255 1.323276 12.328622 3.505815 22 C 2.314437 6.419092 7.934279 7.769457 4.751242 23 C 7.359022 5.198175 4.985983 14.378943 4.327211 24 C 2.448099 6.696188 8.660878 5.392002 5.477454 25 C 6.424409 1.323669 1.353382 11.804286 4.038810 26 C 3.733639 7.900484 9.785271 4.832194 6.776390 27 C 2.826024 6.470953 8.604421 4.833605 5.517116 28 C 4.868749 8.757083 10.724082 3.509497 7.868979 29 C 4.210089 7.487220 9.654438 3.510853 6.809729 30 C 5.062134 8.575162 10.667037 2.592256 7.886444 31 C 6.456920 9.707070 11.816194 1.163313 9.202048 32 H 3.327791 4.926729 5.930358 10.928903 2.141704 33 H 2.981450 2.715335 4.210273 9.383801 2.164179 34 H 4.002841 3.298397 3.918119 11.015239 2.202760 35 H 2.761389 5.289238 7.049096 9.264294 2.816833 36 H 4.038746 5.458130 6.746941 11.018161 2.762005 37 H 3.255320 6.374554 7.828947 10.143620 3.496919 38 H 3.746795 1.949994 4.038645 9.594619 1.929467 39 H 5.195742 3.510905 4.766507 11.352641 2.706518 40 H 7.573935 5.859323 5.256750 14.995684 4.724826 41 H 7.517600 5.181009 5.471261 13.819609 4.711037 42 H 6.387654 3.226952 2.153240 12.939917 3.905253 43 H 3.358053 7.253807 8.673038 7.739763 5.764547 44 H 7.138695 2.102530 2.148984 11.993332 4.873335 45 H 4.092601 8.328525 10.064689 5.636377 7.079942 46 H 2.448964 5.697679 7.885448 5.655608 4.721089 47 H 5.836052 9.721503 11.630129 3.489088 8.856196 48 H 4.844208 7.609688 9.826961 3.491537 7.132233 11 12 13 14 15 11 C 0.000000 12 C 2.547062 0.000000 13 C 2.519709 2.521256 0.000000 14 C 1.529677 3.904432 3.064474 0.000000 15 C 1.502528 2.886617 3.852691 2.488741 0.000000 16 C 3.165660 3.069307 1.395106 3.839751 4.484754 17 C 3.555443 3.639212 1.395843 3.605809 4.887352 18 C 3.664474 4.389224 5.857299 4.277877 2.217011 19 C 4.446528 4.371332 2.449668 4.862311 5.826287 20 C 4.735322 4.796147 2.440005 4.671484 6.147950 21 C 4.801311 2.524285 3.399323 5.990564 5.394805 22 C 3.912900 4.494691 6.150463 4.781228 2.437369 23 C 5.072268 5.065934 2.795595 5.187842 6.518936 24 C 4.922768 5.507673 6.977114 5.317637 3.577235 25 C 5.569744 3.464575 4.004652 6.468698 6.134748 26 C 6.152782 6.664290 8.283833 6.581308 4.721925 27 C 5.196242 5.734058 6.961883 5.365370 4.112910 28 C 7.342149 7.787174 9.376547 7.653700 5.969550 29 C 6.557634 7.004593 8.226510 6.631745 5.498489 30 C 7.519169 7.938461 9.354559 7.678716 6.297105 31 C 8.892446 9.259937 10.647940 8.982152 7.707603 32 H 1.095042 2.810652 2.633807 2.156247 2.114504 33 H 2.845525 1.092556 3.455202 4.183050 2.614626 34 H 2.743431 1.088862 2.864010 4.219264 3.064725 35 H 2.162497 4.181128 3.527887 1.090927 2.736366 36 H 2.169436 4.236359 2.691222 1.093219 3.441723 37 H 2.165431 4.704485 4.010143 1.093116 2.733992 38 H 3.224551 2.416186 2.706035 3.780908 3.728744 39 H 3.736771 3.884661 2.130168 3.600064 4.902534 40 H 5.164526 5.049694 3.426874 5.650843 6.477152 41 H 5.617322 5.709788 3.426461 5.372644 7.003054 42 H 4.964671 2.862932 3.706670 6.236212 5.558699 43 H 4.949953 5.355547 7.148997 5.831051 3.498476 44 H 6.419844 4.447292 4.797074 7.182612 6.979228 45 H 6.339261 6.857527 8.567451 6.880529 4.849423 46 H 4.540141 5.114278 6.099355 4.615500 3.703831 47 H 8.284509 8.702225 10.369984 8.625584 6.868538 48 H 7.022456 7.428826 8.464834 6.967998 6.132435 16 17 18 19 20 16 C 0.000000 17 C 2.374140 0.000000 18 C 6.614937 6.749448 0.000000 19 C 1.385700 2.785891 7.978187 0.000000 20 C 2.761435 1.391844 8.093987 2.428115 0.000000 21 C 3.427942 4.097264 6.825675 4.138243 4.716911 22 C 6.641950 7.240361 1.373265 8.003982 8.519601 23 C 2.370553 2.387960 8.610358 1.388809 1.387909 24 C 7.873910 7.706708 1.467797 9.226135 9.082703 25 C 4.592110 4.090061 7.271969 5.188910 4.737548 26 C 9.100570 9.074112 2.508447 10.467685 10.446828 27 C 8.042985 7.454824 2.477645 9.341697 8.830673 28 C 10.285376 10.053492 3.777610 11.642632 11.436677 29 C 9.358435 8.612959 3.757649 10.637094 9.974787 30 C 10.404535 9.851059 4.267290 11.723293 11.226640 31 C 11.743719 11.059737 5.696206 13.045725 12.422640 32 H 2.754764 3.846867 4.315886 3.985659 4.819126 33 H 4.122963 4.469677 3.596177 5.447356 5.720139 34 H 2.911718 4.166810 4.690932 4.193695 5.162803 35 H 4.562651 3.810090 4.071600 5.585278 4.971983 36 H 3.379747 2.976841 5.339456 4.165274 3.831115 37 H 4.564249 4.609298 4.326970 5.531691 5.566353 38 H 3.982898 2.873763 4.853514 5.031539 4.185700 39 H 3.354193 1.084389 6.521937 3.870214 2.150105 40 H 2.154435 3.869672 8.645646 1.083827 3.414254 41 H 3.845922 2.167153 8.856012 3.403836 1.084585 42 H 3.333769 4.594714 7.091868 3.969309 5.094025 43 H 7.559874 8.276200 2.219044 8.913419 9.543926 44 H 5.473143 4.615491 7.990526 5.948692 5.149332 45 H 9.241531 9.482898 2.740971 10.613464 10.831686 46 H 7.261852 6.480062 2.663693 8.514860 7.844604 47 H 11.228084 11.091593 4.656126 12.594911 12.473958 48 H 9.684644 8.681408 4.627465 10.905159 10.006333 21 22 23 24 25 21 C 0.000000 22 C 6.842653 0.000000 23 C 4.712299 8.829488 0.000000 24 C 7.840215 2.537046 9.741590 0.000000 25 C 2.088525 7.645935 5.229751 7.986780 0.000000 26 C 8.939950 3.032463 11.055617 1.403268 9.159728 27 C 7.953783 3.767238 9.664110 1.403350 7.744033 28 C 9.982386 4.413835 12.143936 2.424841 9.989619 29 C 9.106505 4.950683 10.886300 2.425336 8.704339 30 C 10.060504 5.213894 12.070683 2.799748 9.785411 31 C 11.293531 6.619142 13.330042 4.228691 10.868206 32 H 4.795584 4.234908 4.849370 5.688832 5.923165 33 H 3.249866 3.769999 6.103291 4.606824 3.888819 34 H 2.647206 4.478258 5.146751 5.955111 4.132122 35 H 6.301471 4.867860 5.728947 4.859724 6.450035 36 H 5.962778 5.803650 4.329327 6.373645 6.413240 37 H 6.875271 4.700089 5.950993 5.374457 7.496158 38 H 3.674381 5.579125 5.081117 5.526187 3.134742 39 H 4.565350 7.204068 3.375935 7.306937 4.120349 40 H 4.624039 8.522391 2.163730 9.958614 5.918871 41 H 5.531120 9.386927 2.146144 9.745136 5.219014 42 H 1.080782 6.906956 4.801617 8.225148 3.148454 43 H 7.572452 1.081137 9.801594 2.946137 8.439217 44 H 3.133656 8.477735 5.777874 8.568671 1.081138 45 H 9.125614 2.742075 11.319734 2.164036 9.570233 46 H 7.291429 4.025765 8.741378 2.147403 6.971878 47 H 10.868369 5.080340 13.145040 3.409921 10.935027 48 H 9.404247 5.892020 11.020881 3.410622 8.771481 26 27 28 29 30 26 C 0.000000 27 C 2.417668 0.000000 28 C 1.385789 2.792028 0.000000 29 C 2.792206 1.386377 2.429900 0.000000 30 C 2.411974 2.411696 1.403099 1.402212 0.000000 31 C 3.717608 3.718331 2.451790 2.452316 1.428943 32 H 6.811377 6.131444 8.076779 7.509775 8.385248 33 H 5.713705 4.874034 6.802357 6.111646 6.976150 34 H 7.001355 6.394982 8.218069 7.706442 8.531902 35 H 6.181226 4.657565 7.118865 5.837788 6.974635 36 H 7.658646 6.337469 8.712191 7.570901 8.677012 37 H 6.512205 5.579741 7.609424 6.824122 7.748622 38 H 6.867142 5.143737 7.710146 6.217279 7.430535 39 H 8.701518 6.875694 9.571771 7.939961 9.236464 40 H 11.143603 10.181318 12.367932 11.504681 12.536763 41 H 11.132143 9.361645 12.046564 10.424156 11.727697 42 H 9.260035 8.500265 10.384943 9.711368 10.592899 43 H 2.930741 4.309902 4.262440 5.311422 5.294157 44 H 9.744186 8.175386 10.465614 9.016676 10.135070 45 H 1.085437 3.406486 2.134115 3.877504 3.390716 46 H 3.395821 1.084813 3.876732 2.150314 3.400015 47 H 2.149964 3.877257 1.085263 3.411782 2.158954 48 H 3.877535 2.150797 3.411887 1.085353 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784177 0.000000 33 H 8.289578 3.308203 0.000000 34 H 9.893903 2.581746 1.778897 0.000000 35 H 8.214378 3.061774 4.276336 4.721855 0.000000 36 H 9.951982 2.503464 4.739573 4.525252 1.775948 37 H 9.055247 2.485873 4.903330 4.856041 1.774445 38 H 8.594092 4.033021 2.558976 3.472700 3.479211 39 H 10.376124 4.297629 4.507152 4.625257 3.482498 40 H 13.886131 4.520496 6.126594 4.666492 6.467961 41 H 12.858131 5.795935 6.572203 6.167103 5.527009 42 H 11.874066 4.722384 3.645183 2.546012 6.707311 43 H 6.628608 5.174077 4.586987 5.243923 5.930491 44 H 11.123099 6.856535 4.778185 5.183671 7.046567 45 H 4.583726 6.844685 5.934617 7.029706 6.639677 46 H 4.599549 5.557188 4.369158 5.879500 3.815887 47 H 2.672338 8.958944 7.701617 9.066833 8.134425 48 H 2.673250 8.037898 6.593792 8.230521 6.064474 36 37 38 39 40 36 H 0.000000 37 H 1.774766 0.000000 38 H 3.975812 4.817504 0.000000 39 H 3.111626 4.656125 2.404087 0.000000 40 H 4.982537 6.195412 6.007721 4.953962 0.000000 41 H 4.493209 6.263558 4.740444 2.502951 4.302236 42 H 6.196905 7.013781 4.498637 5.231857 4.217927 43 H 6.850142 5.677617 6.556261 8.259151 9.366126 44 H 7.088692 8.242383 3.654100 4.478915 6.709545 45 H 7.967362 6.711454 7.406844 9.221665 11.201898 46 H 5.510126 4.980945 4.217022 5.846286 9.405249 47 H 9.697277 8.517427 8.747898 10.634951 13.283931 48 H 7.818592 7.245329 6.297564 7.903093 11.829338 41 42 43 44 45 41 H 0.000000 42 H 5.997554 0.000000 43 H 10.429724 7.570829 0.000000 44 H 5.425695 4.165333 9.273583 0.000000 45 H 11.588867 9.324733 2.286738 10.237019 0.000000 46 H 8.331317 7.901017 4.774102 7.374887 4.297791 47 H 13.104241 11.226285 4.721164 11.420085 2.461053 48 H 10.349614 10.098964 6.330896 8.962761 4.962800 46 47 48 46 H 0.000000 47 H 4.961980 0.000000 48 H 2.486685 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865491 0.0629569 0.0602737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2513219875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1970178959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.000018 -0.000004 -0.000011 Rot= 1.000000 -0.000007 -0.000000 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2814 2469. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 5 cycles NFock= 5 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 -0.000001430 -0.000000518 -0.000007275 2 9 -0.000000913 -0.000000532 -0.000001592 3 9 -0.000006024 0.000000174 0.000000793 4 8 0.000000845 0.000001227 -0.000004652 5 7 -0.000000350 0.000001243 0.000006806 6 7 0.000003376 0.000001772 0.000002236 7 7 0.000004051 0.000003150 0.000000481 8 7 0.000001985 -0.000001391 -0.000001629 9 7 -0.000004883 -0.000000655 -0.000000173 10 6 -0.000004410 -0.000008228 0.000009988 11 6 0.000000554 0.000008337 -0.000008118 12 6 0.000000809 -0.000001811 -0.000001023 13 6 0.000001001 0.000003794 -0.000010209 14 6 -0.000000916 -0.000002570 0.000000007 15 6 0.000001906 -0.000003182 0.000009207 16 6 -0.000000218 -0.000001895 0.000009771 17 6 0.000003534 0.000001404 0.000004373 18 6 -0.000004826 0.000000279 -0.000004368 19 6 -0.000002566 0.000000129 -0.000000403 20 6 -0.000007917 -0.000000343 0.000002185 21 6 0.000005453 -0.000005598 0.000001874 22 6 0.000002910 -0.000003828 0.000000537 23 6 0.000011193 0.000002840 0.000000790 24 6 0.000000841 -0.000000522 -0.000002811 25 6 -0.000005239 0.000000633 0.000003707 26 6 0.000003367 0.000001725 -0.000004010 27 6 -0.000001359 -0.000000693 -0.000002108 28 6 -0.000005536 -0.000002106 -0.000001193 29 6 0.000001582 -0.000000703 0.000002288 30 6 -0.000000151 0.000000915 -0.000003210 31 6 0.000005150 0.000002027 -0.000005181 32 1 0.000000079 -0.000001219 0.000001695 33 1 -0.000000591 0.000000177 -0.000000687 34 1 -0.000001144 -0.000002151 0.000000354 35 1 -0.000000158 0.000001823 -0.000000546 36 1 -0.000000675 0.000000571 -0.000000723 37 1 -0.000000269 0.000000410 -0.000002299 38 1 -0.000000525 0.000001466 0.000001370 39 1 0.000000073 0.000001131 0.000001423 40 1 0.000001153 -0.000000410 0.000001983 41 1 -0.000000512 0.000001839 0.000001702 42 1 -0.000000480 0.000001951 0.000003688 43 1 0.000001395 -0.000001616 -0.000001774 44 1 -0.000000671 0.000001171 0.000003024 45 1 0.000000882 -0.000001419 -0.000000908 46 1 -0.000000252 0.000000740 -0.000001428 47 1 0.000001204 -0.000000870 -0.000001679 48 1 -0.000001330 0.000001332 -0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011193 RMS 0.000003302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005667 RMS 0.000001397 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= -6.20D-09 DEPred=-5.33D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.45D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00231 0.00313 0.00371 0.00564 0.00691 Eigenvalues --- 0.00984 0.01021 0.01338 0.01512 0.01714 Eigenvalues --- 0.01760 0.01818 0.01886 0.01992 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02180 0.02197 0.02199 0.02201 Eigenvalues --- 0.02222 0.02234 0.02243 0.02251 0.02263 Eigenvalues --- 0.02423 0.02503 0.02512 0.02576 0.02760 Eigenvalues --- 0.03959 0.04195 0.04916 0.05215 0.05604 Eigenvalues --- 0.05646 0.05689 0.05903 0.06526 0.06679 Eigenvalues --- 0.06915 0.07932 0.08463 0.09206 0.12734 Eigenvalues --- 0.14792 0.15880 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16014 0.16100 0.16178 0.16359 0.16986 Eigenvalues --- 0.17276 0.19214 0.20515 0.21987 0.22385 Eigenvalues --- 0.22708 0.23368 0.23512 0.24020 0.24092 Eigenvalues --- 0.24584 0.24706 0.24817 0.24908 0.25003 Eigenvalues --- 0.25141 0.25311 0.25764 0.25983 0.27492 Eigenvalues --- 0.27546 0.29190 0.29346 0.30155 0.31484 Eigenvalues --- 0.32426 0.33004 0.33997 0.34249 0.34452 Eigenvalues --- 0.34477 0.34550 0.34657 0.34825 0.35327 Eigenvalues --- 0.35341 0.35356 0.35415 0.35461 0.35477 Eigenvalues --- 0.35562 0.35887 0.35902 0.36102 0.36143 Eigenvalues --- 0.36774 0.41171 0.41547 0.42134 0.42619 Eigenvalues --- 0.42857 0.43526 0.44886 0.45404 0.46175 Eigenvalues --- 0.46515 0.47101 0.47377 0.47523 0.47865 Eigenvalues --- 0.48038 0.48778 0.49399 0.50533 0.52058 Eigenvalues --- 0.53141 0.53751 0.55557 0.56298 0.60815 Eigenvalues --- 0.62638 0.65075 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.81589440D-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: 1.69320 -0.69320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022773 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30708 -0.00001 -0.00000 -0.00001 -0.00001 3.30708 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55944 -0.00000 0.00000 -0.00000 -0.00000 2.55944 R4 2.53590 0.00001 0.00001 0.00001 0.00001 2.53591 R5 2.66110 0.00000 0.00001 0.00000 0.00001 2.66111 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55235 0.00000 0.00000 0.00000 0.00001 2.55236 R8 2.72937 -0.00000 -0.00000 0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00001 -0.00001 2.53475 R10 2.45066 -0.00000 -0.00001 -0.00000 -0.00001 2.45065 R11 2.59936 -0.00001 -0.00000 -0.00000 -0.00001 2.59935 R12 2.50137 0.00000 0.00000 0.00000 0.00000 2.50137 R13 2.50063 0.00000 -0.00000 0.00000 0.00000 2.50063 R14 2.55752 -0.00000 -0.00000 -0.00000 -0.00001 2.55752 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94172 -0.00000 -0.00000 -0.00001 -0.00001 2.94171 R17 2.92851 -0.00000 -0.00001 -0.00000 -0.00001 2.92850 R18 2.89458 -0.00000 -0.00001 -0.00001 -0.00001 2.89457 R19 2.89067 0.00000 0.00000 -0.00000 -0.00000 2.89067 R20 2.83937 0.00000 -0.00000 0.00000 0.00000 2.83937 R21 2.06933 0.00000 0.00001 0.00000 0.00001 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63637 0.00000 -0.00000 0.00001 0.00000 2.63637 R25 2.63776 -0.00000 -0.00000 -0.00000 -0.00001 2.63776 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06156 R27 2.06588 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 0.00000 0.00001 2.61860 R30 2.63020 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R32 2.59509 0.00000 -0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 -0.00000 0.00000 -0.00000 2.77373 R34 2.62447 -0.00000 -0.00001 -0.00000 -0.00001 2.62446 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62277 -0.00000 0.00000 -0.00000 -0.00000 2.62276 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 0.00000 2.04305 R40 2.65179 0.00000 -0.00000 0.00000 -0.00000 2.65179 R41 2.65195 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R42 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R43 2.61876 -0.00000 -0.00000 -0.00000 -0.00001 2.61875 R44 2.05118 0.00000 0.00000 -0.00000 0.00000 2.05118 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 0.00000 -0.00000 0.00000 2.05000 R47 2.65147 0.00000 -0.00000 0.00000 -0.00000 2.65147 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64980 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70031 0.00000 0.00001 0.00000 0.00001 2.70032 A1 1.56128 0.00000 -0.00000 -0.00000 -0.00000 1.56128 A2 1.86070 -0.00000 0.00001 -0.00000 0.00001 1.86071 A3 2.09114 0.00000 -0.00002 0.00000 -0.00001 2.09113 A4 1.91225 -0.00000 0.00000 -0.00000 0.00000 1.91225 A5 2.26765 -0.00000 0.00000 0.00000 0.00001 2.26765 A6 1.95623 0.00000 0.00000 0.00000 0.00001 1.95624 A7 1.79049 -0.00000 -0.00001 0.00000 -0.00000 1.79048 A8 1.79010 0.00000 -0.00000 0.00001 0.00000 1.79011 A9 1.87898 -0.00000 0.00001 -0.00000 0.00001 1.87899 A10 1.90061 0.00000 0.00001 0.00000 0.00001 1.90062 A11 1.93647 -0.00000 -0.00000 -0.00002 -0.00002 1.93644 A12 1.92262 -0.00000 -0.00001 0.00001 -0.00000 1.92261 A13 1.90836 0.00000 -0.00000 0.00002 0.00002 1.90837 A14 1.91654 -0.00000 -0.00000 -0.00000 -0.00001 1.91653 A15 1.94027 -0.00000 -0.00000 -0.00000 -0.00000 1.94026 A16 1.94536 0.00000 0.00000 0.00001 0.00001 1.94537 A17 1.85762 0.00000 -0.00000 0.00000 -0.00000 1.85761 A18 1.92546 -0.00000 0.00001 -0.00000 0.00000 1.92546 A19 1.90863 0.00000 0.00000 -0.00000 0.00000 1.90863 A20 1.88417 -0.00000 -0.00000 -0.00001 -0.00001 1.88416 A21 1.91789 -0.00000 -0.00000 -0.00000 -0.00001 1.91788 A22 1.90225 -0.00000 -0.00000 -0.00001 -0.00001 1.90224 A23 1.88296 0.00000 0.00000 0.00001 0.00001 1.88297 A24 1.89802 0.00000 0.00000 0.00001 0.00001 1.89803 A25 1.95500 -0.00000 -0.00000 -0.00001 -0.00001 1.95499 A26 1.90710 0.00000 0.00001 0.00001 0.00002 1.90712 A27 2.14330 -0.00000 -0.00001 0.00000 -0.00001 2.14329 A28 2.10538 -0.00000 0.00000 -0.00001 -0.00000 2.10538 A29 2.03447 0.00000 0.00000 0.00000 0.00001 2.03448 A30 1.92141 -0.00000 -0.00001 -0.00000 -0.00002 1.92140 A31 1.92863 0.00000 0.00001 -0.00000 0.00000 1.92864 A32 1.92320 0.00000 0.00001 0.00000 0.00002 1.92322 A33 1.89894 0.00000 -0.00000 0.00000 -0.00000 1.89894 A34 1.89671 0.00000 -0.00000 -0.00000 -0.00000 1.89671 A35 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12137 0.00000 -0.00000 0.00000 -0.00000 2.12137 A38 2.17812 -0.00000 0.00000 -0.00000 0.00000 2.17812 A39 2.08185 0.00000 -0.00000 0.00001 0.00000 2.08186 A40 2.04570 0.00000 0.00000 -0.00000 0.00000 2.04570 A41 2.15560 -0.00000 -0.00000 -0.00001 -0.00001 2.15559 A42 2.13203 -0.00000 -0.00000 -0.00000 -0.00000 2.13202 A43 2.05654 -0.00000 -0.00000 -0.00000 -0.00000 2.05654 A44 2.09460 0.00000 0.00001 0.00000 0.00001 2.09460 A45 2.00190 -0.00000 -0.00000 -0.00000 -0.00001 2.00190 A46 2.07384 -0.00000 -0.00000 -0.00001 -0.00001 2.07383 A47 2.20734 0.00000 0.00001 0.00001 0.00002 2.20736 A48 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04880 A49 2.11174 -0.00000 -0.00001 -0.00001 -0.00001 2.11172 A50 2.12264 0.00000 0.00001 0.00001 0.00002 2.12266 A51 2.06684 -0.00000 -0.00000 -0.00000 -0.00000 2.06684 A52 2.12271 -0.00000 -0.00000 -0.00000 -0.00000 2.12271 A53 2.09363 0.00000 0.00000 0.00000 0.00000 2.09364 A54 1.92734 -0.00000 0.00000 -0.00000 0.00000 1.92734 A55 2.14105 0.00000 0.00000 0.00001 0.00001 2.14106 A56 2.21477 -0.00000 -0.00001 -0.00001 -0.00001 2.21476 A57 1.92172 -0.00000 0.00000 0.00000 0.00000 1.92172 A58 2.10960 0.00000 0.00000 -0.00001 -0.00000 2.10959 A59 2.25180 0.00000 -0.00000 0.00000 0.00000 2.25180 A60 2.06897 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08560 -0.00000 -0.00000 -0.00000 -0.00001 2.08559 A62 2.12862 0.00000 0.00000 0.00001 0.00001 2.12863 A63 2.12523 0.00000 0.00000 0.00001 0.00001 2.12524 A64 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A65 2.07611 -0.00000 -0.00000 -0.00001 -0.00001 2.07610 A66 2.00437 -0.00000 0.00000 -0.00001 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 0.00001 0.00001 2.12231 A68 2.15649 -0.00000 -0.00001 0.00000 -0.00001 2.15648 A69 2.10800 0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09916 0.00000 0.00000 0.00001 0.00001 2.09917 A71 2.07594 -0.00000 -0.00000 -0.00001 -0.00001 2.07593 A72 2.10788 -0.00000 0.00000 0.00000 0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10249 -0.00000 -0.00000 -0.00000 -0.00001 2.10248 A75 2.08969 0.00000 0.00000 0.00000 0.00001 2.08969 A76 2.10217 -0.00000 -0.00000 -0.00000 -0.00001 2.10216 A77 2.09131 -0.00000 -0.00000 0.00000 0.00000 2.09131 A78 2.08966 0.00000 0.00000 0.00000 0.00001 2.08967 A79 2.10254 -0.00000 -0.00000 -0.00001 -0.00001 2.10254 A80 2.09098 -0.00000 -0.00000 0.00000 0.00000 2.09098 A81 2.09501 -0.00000 -0.00001 -0.00000 -0.00001 2.09500 A82 2.09318 0.00000 0.00000 0.00000 0.00001 2.09318 A83 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A84 3.14110 0.00000 0.00001 0.00000 0.00002 3.14111 A85 3.14107 -0.00000 0.00015 -0.00014 0.00001 3.14108 D1 0.00522 -0.00000 0.00000 -0.00002 -0.00002 0.00520 D2 -3.12384 -0.00000 -0.00001 -0.00002 -0.00003 -3.12387 D3 -0.00459 0.00000 0.00000 0.00004 0.00004 -0.00455 D4 3.12549 0.00000 -0.00001 0.00003 0.00002 3.12551 D5 -2.84891 0.00000 0.00010 0.00002 0.00012 -2.84878 D6 -0.76463 0.00000 0.00010 0.00003 0.00013 -0.76450 D7 1.34674 -0.00000 0.00009 0.00002 0.00011 1.34686 D8 3.00492 -0.00000 -0.00002 -0.00006 -0.00008 3.00484 D9 0.01408 -0.00000 0.00006 -0.00011 -0.00005 0.01404 D10 -1.01426 -0.00000 -0.00005 0.00001 -0.00004 -1.01430 D11 1.06401 -0.00000 -0.00006 0.00001 -0.00005 1.06397 D12 3.13295 0.00000 -0.00005 0.00002 -0.00003 3.13292 D13 1.94174 -0.00000 -0.00015 0.00006 -0.00009 1.94165 D14 -2.26318 -0.00000 -0.00015 0.00006 -0.00009 -2.26327 D15 -0.19424 0.00000 -0.00014 0.00007 -0.00007 -0.19432 D16 -0.02143 0.00000 -0.00007 0.00012 0.00004 -0.02139 D17 3.12751 0.00000 -0.00002 0.00004 0.00002 3.12753 D18 -2.99228 0.00000 0.00002 0.00007 0.00009 -2.99219 D19 0.15667 0.00000 0.00007 -0.00001 0.00006 0.15673 D20 -0.00426 0.00000 -0.00001 0.00001 0.00000 -0.00426 D21 3.12433 0.00000 0.00000 0.00001 0.00001 3.12434 D22 0.00060 0.00000 0.00001 0.00002 0.00003 0.00063 D23 -3.12698 0.00000 0.00001 -0.00001 0.00000 -3.12698 D24 -0.00260 0.00000 -0.00003 0.00007 0.00004 -0.00257 D25 3.13171 0.00000 -0.00002 0.00003 0.00001 3.13172 D26 0.01831 -0.00000 0.00005 -0.00007 -0.00002 0.01829 D27 -3.13102 -0.00000 -0.00000 0.00001 0.00001 -3.13102 D28 -0.00968 -0.00000 -0.00001 -0.00000 -0.00001 -0.00970 D29 3.13935 0.00000 -0.00002 0.00004 0.00002 3.13937 D30 -0.92727 0.00000 -0.00004 0.00008 0.00003 -0.92723 D31 1.22875 0.00000 -0.00003 0.00008 0.00005 1.22879 D32 -3.00418 0.00000 -0.00004 0.00008 0.00004 -3.00415 D33 -2.99748 0.00000 -0.00005 0.00007 0.00002 -2.99746 D34 -0.84146 0.00000 -0.00004 0.00007 0.00003 -0.84143 D35 1.20879 0.00000 -0.00005 0.00007 0.00002 1.20882 D36 1.17805 -0.00000 -0.00004 0.00006 0.00002 1.17807 D37 -2.94912 -0.00000 -0.00003 0.00006 0.00003 -2.94909 D38 -0.89887 -0.00000 -0.00003 0.00006 0.00002 -0.89885 D39 1.24034 -0.00000 -0.00003 -0.00003 -0.00006 1.24029 D40 -0.84052 -0.00000 -0.00003 -0.00002 -0.00004 -0.84056 D41 -2.95014 -0.00000 -0.00004 -0.00003 -0.00006 -2.95021 D42 -2.98594 -0.00000 -0.00002 -0.00002 -0.00004 -2.98598 D43 1.21638 -0.00000 -0.00002 -0.00001 -0.00003 1.21635 D44 -0.89324 -0.00000 -0.00002 -0.00002 -0.00005 -0.89329 D45 -0.88319 0.00000 -0.00003 0.00000 -0.00003 -0.88322 D46 -2.96406 0.00000 -0.00003 0.00001 -0.00002 -2.96407 D47 1.20950 0.00000 -0.00004 0.00000 -0.00003 1.20947 D48 -3.05103 0.00000 -0.00001 0.00000 -0.00001 -3.05104 D49 0.08119 0.00000 -0.00002 -0.00001 -0.00003 0.08117 D50 1.16228 0.00000 -0.00003 0.00001 -0.00002 1.16226 D51 -1.98868 0.00000 -0.00003 -0.00000 -0.00003 -1.98872 D52 -0.94908 -0.00000 -0.00001 -0.00001 -0.00002 -0.94910 D53 2.18314 -0.00000 -0.00001 -0.00002 -0.00003 2.18311 D54 1.11616 0.00000 -0.00000 -0.00002 -0.00002 1.11614 D55 -0.98185 0.00000 0.00000 -0.00001 -0.00001 -0.98186 D56 -3.07524 0.00000 -0.00001 -0.00002 -0.00002 -3.07526 D57 -1.05118 -0.00000 -0.00001 -0.00003 -0.00004 -1.05122 D58 3.13399 -0.00000 -0.00000 -0.00002 -0.00003 3.13397 D59 1.04061 -0.00000 -0.00001 -0.00003 -0.00004 1.04057 D60 -3.12094 0.00000 -0.00001 -0.00001 -0.00002 -3.12096 D61 1.06423 0.00000 -0.00000 -0.00001 -0.00001 1.06422 D62 -1.02916 0.00000 -0.00001 -0.00001 -0.00002 -1.02918 D63 1.88248 0.00000 0.00017 0.00005 0.00022 1.88270 D64 -1.24513 0.00000 0.00016 0.00005 0.00021 -1.24492 D65 -2.23630 0.00000 0.00017 0.00006 0.00023 -2.23607 D66 0.91927 0.00000 0.00016 0.00006 0.00022 0.91949 D67 -0.15165 0.00000 0.00017 0.00005 0.00022 -0.15142 D68 3.00392 0.00000 0.00016 0.00005 0.00021 3.00413 D69 -0.00540 -0.00000 0.00000 -0.00001 -0.00001 -0.00541 D70 3.12794 -0.00000 -0.00000 -0.00001 -0.00001 3.12793 D71 -3.13798 0.00000 0.00001 0.00000 0.00001 -3.13798 D72 -0.00464 0.00000 0.00000 0.00001 0.00001 -0.00463 D73 -3.13026 0.00000 -0.00000 0.00001 0.00001 -3.13025 D74 0.01814 0.00000 -0.00001 0.00001 0.00001 0.01814 D75 0.00253 -0.00000 -0.00000 -0.00000 -0.00001 0.00252 D76 -3.13226 -0.00000 -0.00001 -0.00000 -0.00001 -3.13227 D77 3.13657 -0.00000 -0.00000 0.00000 -0.00000 3.13657 D78 -0.00249 -0.00000 -0.00000 0.00000 -0.00000 -0.00249 D79 0.00307 -0.00000 -0.00000 -0.00001 -0.00001 0.00306 D80 -3.13599 -0.00000 0.00000 -0.00001 -0.00001 -3.13600 D81 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D83 3.13561 -0.00000 0.00001 -0.00001 0.00000 3.13561 D84 -0.00642 -0.00000 0.00000 -0.00000 0.00000 -0.00642 D85 0.00333 -0.00000 -0.00001 -0.00004 -0.00005 0.00329 D86 -3.12554 -0.00000 0.00000 -0.00003 -0.00003 -3.12557 D87 3.12966 -0.00000 -0.00001 -0.00001 -0.00002 3.12964 D88 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D89 -2.96177 -0.00000 -0.00004 -0.00027 -0.00031 -2.96208 D90 0.18223 -0.00000 -0.00002 -0.00028 -0.00030 0.18193 D91 0.19565 -0.00000 -0.00004 -0.00030 -0.00034 0.19531 D92 -2.94354 -0.00000 -0.00002 -0.00031 -0.00033 -2.94387 D93 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D94 0.00075 0.00000 0.00000 -0.00000 0.00000 0.00075 D95 -0.00203 0.00000 -0.00000 0.00000 -0.00000 -0.00203 D96 3.13980 0.00000 -0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00269 0.00000 -0.00000 0.00001 0.00000 -0.00268 D99 -0.00203 0.00000 0.00001 -0.00000 0.00001 -0.00203 D100 3.13933 0.00000 0.00000 0.00000 0.00001 3.13933 D101 -3.13073 0.00000 0.00001 -0.00002 -0.00001 -3.13073 D102 0.02431 -0.00000 0.00001 -0.00003 -0.00002 0.02429 D103 0.00847 -0.00000 -0.00000 -0.00001 -0.00001 0.00846 D104 -3.11968 -0.00000 -0.00001 -0.00002 -0.00003 -3.11971 D105 3.13239 -0.00000 -0.00001 0.00001 0.00000 3.13240 D106 -0.00572 -0.00000 -0.00001 0.00001 0.00001 -0.00572 D107 -0.00686 0.00000 0.00000 0.00001 0.00001 -0.00685 D108 3.13821 0.00000 0.00000 0.00001 0.00001 3.13822 D109 -0.00435 0.00000 0.00001 0.00000 0.00001 -0.00434 D110 -3.13941 -0.00000 -0.00000 -0.00000 -0.00001 -3.13942 D111 3.12398 0.00000 0.00001 0.00002 0.00003 3.12401 D112 -0.01109 0.00000 0.00000 0.00001 0.00001 -0.01107 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D115 3.13922 -0.00000 -0.00000 -0.00000 -0.00000 3.13922 D116 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D117 -0.00149 -0.00000 -0.00001 0.00000 -0.00000 -0.00149 D118 -3.14023 -0.00000 -0.00001 0.00000 -0.00001 -3.14024 D119 3.13362 0.00000 0.00000 0.00001 0.00001 3.13363 D120 -0.00512 0.00000 -0.00000 0.00001 0.00001 -0.00512 D121 0.00307 0.00000 0.00001 -0.00001 -0.00000 0.00307 D122 -3.14137 0.00000 0.00001 -0.00001 0.00000 -3.14137 D123 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D124 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001212 0.000006 NO RMS Displacement 0.000228 0.000004 NO Predicted change in Energy=-2.508824D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755598 -1.647975 2.625241 2 9 0 -3.559704 -0.992395 1.760114 3 9 0 -6.957347 -0.900264 -1.465850 4 8 0 -0.770195 0.263940 -1.213852 5 7 0 -2.124589 1.985149 0.756850 6 7 0 1.552755 -1.074040 0.258691 7 7 0 -1.844957 2.693567 -0.358587 8 7 0 -3.711914 3.486249 0.628874 9 7 0 8.602587 0.953173 -1.736061 10 6 0 -1.495284 -0.220734 -0.108246 11 6 0 -0.875465 -1.589165 0.299791 12 6 0 -1.368630 0.791878 1.058001 13 6 0 -2.971504 -0.418849 -0.465674 14 6 0 -0.802976 -2.541098 -0.895399 15 6 0 0.485720 -1.415498 0.911846 16 6 0 -3.933515 -0.789615 0.474214 17 6 0 -3.419600 -0.220343 -1.772646 18 6 0 2.651067 -0.970490 1.080300 19 6 0 -5.275010 -0.957587 0.170324 20 6 0 -4.755520 -0.378467 -2.129784 21 6 0 -3.244966 2.459822 1.321310 22 6 0 2.405799 -1.244451 2.403421 23 6 0 -5.663422 -0.744596 -1.145941 24 6 0 3.937297 -0.573006 0.495452 25 6 0 -2.825375 3.582356 -0.389186 26 6 0 5.135117 -0.651618 1.222231 27 6 0 3.973626 -0.098464 -0.824728 28 6 0 6.336456 -0.258771 0.654026 29 6 0 5.169882 0.295571 -1.404171 30 6 0 6.359039 0.218749 -0.665121 31 6 0 7.595655 0.623416 -1.255811 32 1 0 -1.536793 -2.013735 1.062358 33 1 0 -0.316064 1.058796 1.178573 34 1 0 -1.745677 0.384663 1.994823 35 1 0 -0.130086 -2.139208 -1.654233 36 1 0 -1.793341 -2.675669 -1.338344 37 1 0 -0.428778 -3.517798 -0.577697 38 1 0 -0.977618 1.215274 -1.288411 39 1 0 -2.687375 0.059775 -2.521832 40 1 0 -5.989038 -1.241791 0.934571 41 1 0 -5.094188 -0.222448 -3.148256 42 1 0 -3.669139 2.037366 2.221144 43 1 0 3.088534 -1.220605 3.241372 44 1 0 -2.892291 4.325274 -1.171781 45 1 0 5.134792 -1.034536 2.237884 46 1 0 3.046313 -0.041949 -1.384833 47 1 0 7.259930 -0.323764 1.220392 48 1 0 5.191793 0.664726 -2.424581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449726 0.000000 3 F 8.762740 4.686076 0.000000 4 O 4.552153 4.266640 6.300772 0.000000 5 N 4.998595 3.454253 6.051574 2.946287 0.000000 6 N 2.562308 5.328994 8.684819 3.058540 4.809330 7 N 5.874955 4.584274 6.346510 2.790999 1.350648 8 N 7.092560 4.621810 5.844844 4.736309 2.188443 9 N 9.346773 12.803507 15.672262 9.412586 11.061278 10 C 3.817779 2.889301 5.669125 1.408200 2.451599 11 C 2.841046 3.113490 6.370351 2.395035 3.813782 12 C 3.594644 2.911598 6.361362 2.407937 1.444320 13 C 4.995578 2.372566 4.137518 2.423166 2.826842 14 C 3.952434 4.129138 6.394844 2.823247 4.996348 15 C 1.750029 4.155001 7.830591 2.986038 4.289771 16 C 5.229864 1.354398 3.594392 3.737130 3.324366 17 C 6.229913 3.618852 3.615532 2.750660 3.597166 18 C 2.537446 6.247904 9.940293 4.300230 5.625594 19 C 6.547632 2.338999 2.347469 4.868412 4.350731 20 C 7.388798 4.115604 2.358203 4.139377 4.565209 21 C 5.880369 3.494197 5.730637 4.168145 1.341333 22 C 1.713242 6.005381 10.136973 5.044486 5.802234 23 C 7.499448 3.596135 1.341945 4.996542 4.857516 24 C 3.976779 7.614479 11.074614 5.077664 6.584751 25 C 7.019010 5.107551 6.190822 3.989451 2.087000 26 C 4.705460 8.718105 12.390129 6.453329 7.737729 27 C 4.965781 8.014461 10.979076 4.773530 6.635590 28 C 6.079601 9.984769 13.477039 7.366592 8.754143 29 C 6.284858 9.374286 12.186202 5.943209 7.793202 30 C 6.760895 10.282515 13.387289 7.150463 8.781465 31 C 8.185852 11.668277 14.634056 8.373674 10.019395 32 H 2.798471 2.371111 6.083918 3.310077 4.053382 33 H 3.250833 3.881595 7.411985 2.561586 2.075269 34 H 3.284116 2.289557 6.386610 3.355851 2.058569 35 H 4.397686 4.973452 6.941323 2.525628 5.177034 36 H 4.823199 3.943842 5.462169 3.115065 5.120819 37 H 3.893302 4.652496 7.089607 3.850039 5.910941 38 H 5.149651 4.564480 6.345403 0.976534 2.468064 39 H 6.423616 4.494784 4.502159 2.329824 3.843638 40 H 6.965161 2.577864 2.610801 5.841170 5.037726 41 H 8.341786 5.199958 2.600248 4.761871 5.379764 42 H 5.772636 3.066590 5.747687 4.831988 2.128971 43 H 2.450481 6.815077 11.098661 6.078049 6.605025 44 H 7.962674 6.108933 6.627021 4.582521 3.128126 45 H 4.438884 8.707715 12.647351 6.961996 8.000661 46 H 4.889518 7.377906 10.040741 3.832562 5.952659 47 H 6.784797 10.853702 14.480305 8.411530 9.675492 48 H 7.108383 9.841058 12.286983 6.096867 8.086684 6 7 8 9 10 6 N 0.000000 7 N 5.110806 0.000000 8 N 6.974956 2.255871 0.000000 9 N 7.601891 10.680710 12.792823 0.000000 10 C 3.186427 2.945860 4.381612 10.295379 0.000000 11 C 2.482598 4.440176 5.823536 10.022057 1.556687 12 C 3.557392 2.418683 3.596494 10.356542 1.549696 13 C 4.628488 3.311753 4.122625 11.724159 1.531741 14 C 3.005604 5.364290 6.863981 10.068826 2.546171 15 C 1.296830 4.891878 6.459669 8.860335 2.528325 16 C 5.497864 4.145864 4.284395 12.848208 2.570574 17 C 5.438699 3.601380 4.426237 12.079381 2.544252 18 C 1.375519 5.975779 7.781634 6.859516 4.378014 19 C 6.829330 5.037453 4.732993 14.137645 3.860943 20 C 6.781075 4.587582 4.861619 13.430090 3.839354 21 C 6.052724 2.199254 1.323277 12.328098 3.505766 22 C 2.314431 6.419159 7.934416 7.769494 4.751307 23 C 7.358990 5.198227 4.985820 14.378792 4.327195 24 C 2.448087 6.695845 8.660588 5.392013 5.477361 25 C 6.424156 1.323670 1.353379 11.803600 4.038758 26 C 3.733653 7.900042 9.784885 4.832204 6.776286 27 C 2.825980 6.470597 8.604107 4.833606 5.516999 28 C 4.868752 8.756551 10.723597 3.509512 7.868841 29 C 4.210054 7.486761 9.654015 3.510848 6.809584 30 C 5.062124 8.574628 10.666540 2.592257 7.886295 31 C 6.456912 9.706477 11.815624 1.163310 9.201884 32 H 3.327794 4.926737 5.930336 10.928893 2.141702 33 H 2.981217 2.715299 4.210285 9.383420 2.164176 34 H 4.002702 3.298398 3.918130 11.014956 2.202748 35 H 2.761488 5.289158 7.048960 9.264399 2.816804 36 H 4.038823 5.458139 6.746859 11.018257 2.762007 37 H 3.255453 6.374529 7.828888 10.143813 3.496920 38 H 3.746634 1.949922 4.038525 9.594239 1.929478 39 H 5.195725 3.510863 4.766273 11.352482 2.706504 40 H 7.573876 5.859411 5.256720 14.995521 4.724812 41 H 7.517603 5.181013 5.470999 13.819480 4.711027 42 H 6.387507 3.226957 2.153234 12.939482 3.905217 43 H 3.358048 7.253949 8.673276 7.739827 5.764640 44 H 7.138437 2.102537 2.148977 11.992568 4.873287 45 H 4.092646 8.328103 10.064324 5.636384 7.079866 46 H 2.448897 5.697433 7.885228 5.655600 4.720989 47 H 5.836063 9.720927 11.629594 3.489113 8.856053 48 H 4.844156 7.609229 9.826524 3.491529 7.132071 11 12 13 14 15 11 C 0.000000 12 C 2.547049 0.000000 13 C 2.519714 2.521240 0.000000 14 C 1.529676 3.904416 3.064493 0.000000 15 C 1.502530 2.886604 3.852697 2.488745 0.000000 16 C 3.165655 3.069293 1.395106 3.839766 4.484739 17 C 3.555459 3.639180 1.395840 3.605854 4.887373 18 C 3.664475 4.389123 5.857273 4.277922 2.217010 19 C 4.446533 4.371316 2.449668 4.862341 5.826281 20 C 4.735341 4.796114 2.440001 4.671540 6.147971 21 C 4.801284 2.524283 3.399241 5.990518 5.394792 22 C 3.912899 4.494786 6.150505 4.781187 2.437367 23 C 5.072275 5.065901 2.795585 5.187883 6.518938 24 C 4.922757 5.507470 6.977038 5.317710 3.577228 25 C 5.569692 3.464567 4.004603 6.468619 6.134703 26 C 6.152803 6.664036 8.283750 6.581447 4.721943 27 C 5.196192 5.733854 6.961781 5.365388 4.112877 28 C 7.342154 7.786874 9.376432 7.653837 5.969556 29 C 6.557586 7.004338 8.226381 6.631785 5.498460 30 C 7.519153 7.938167 9.354430 7.678818 6.297100 31 C 8.892428 9.259617 10.647793 8.982263 7.707599 32 H 1.095045 2.810651 2.633807 2.156250 2.114498 33 H 2.845502 1.092555 3.455191 4.183023 2.614599 34 H 2.743429 1.088864 2.863971 4.219259 3.064727 35 H 2.162486 4.181085 3.527884 1.090928 2.736373 36 H 2.169440 4.236358 2.691256 1.093220 3.441730 37 H 2.165442 4.704481 4.010174 1.093116 2.733992 38 H 3.224546 2.416154 2.706073 3.780910 3.728733 39 H 3.736788 3.884620 2.130163 3.600109 4.902562 40 H 5.164518 5.049675 3.426869 5.650861 6.477128 41 H 5.617346 5.709750 3.426457 5.372709 7.003084 42 H 4.964669 2.862950 3.706572 6.236189 5.558721 43 H 4.949952 5.355698 7.149061 5.830989 3.498473 44 H 6.419790 4.447287 4.797037 7.182527 6.979178 45 H 6.339322 6.857289 8.567399 6.880718 4.849472 46 H 4.540063 5.114140 6.099264 4.615443 3.703783 47 H 8.284527 8.701901 10.369865 8.625752 6.868552 48 H 7.022381 7.428573 8.464683 6.967995 6.132389 16 17 18 19 20 16 C 0.000000 17 C 2.374144 0.000000 18 C 6.614890 6.749446 0.000000 19 C 1.385703 2.785894 7.978153 0.000000 20 C 2.761439 1.391846 8.093990 2.428116 0.000000 21 C 3.427901 4.097114 6.825564 4.138179 4.716747 22 C 6.641959 7.240415 1.373266 8.003989 8.519646 23 C 2.370550 2.387957 8.610337 1.388806 1.387907 24 C 7.873820 7.706658 1.467797 9.226062 9.082664 25 C 4.592120 4.089937 7.271809 5.188916 4.737432 26 C 9.100475 9.074055 2.508451 10.467611 10.446785 27 C 8.042874 7.454743 2.477645 9.341600 8.830604 28 C 10.285253 10.053399 3.777611 11.642528 11.436602 29 C 9.358301 8.612847 3.757651 10.636974 9.974691 30 C 10.404401 9.850949 4.267299 11.723176 11.226546 31 C 11.743568 11.059606 5.696219 13.045591 12.422525 32 H 2.754752 3.846877 4.315884 3.985654 4.819137 33 H 4.122947 4.469656 3.596043 5.447340 5.720116 34 H 2.911668 4.166758 4.690858 4.193640 5.162742 35 H 4.562648 3.810114 4.071656 5.585291 4.972022 36 H 3.379779 2.976904 5.339497 4.165322 3.831191 37 H 4.564283 4.609352 4.327029 5.531744 5.566424 38 H 3.982932 2.873805 4.853422 5.031581 4.185745 39 H 3.354194 1.084389 6.521945 3.870218 2.150112 40 H 2.154430 3.869675 8.645591 1.083827 3.414259 41 H 3.845924 2.167154 8.856028 3.403836 1.084584 42 H 3.333688 4.594549 7.091806 3.969185 5.093825 43 H 7.559900 8.276274 2.219046 8.913439 9.543988 44 H 5.473165 4.615380 7.990357 5.948716 5.149230 45 H 9.241466 9.482873 2.740984 10.613421 10.831677 46 H 7.261753 6.479988 2.663698 8.514771 7.844539 47 H 11.227956 11.091498 4.656125 12.594804 12.473881 48 H 9.684490 8.681270 4.627463 10.905017 10.006208 21 22 23 24 25 21 C 0.000000 22 C 6.842788 0.000000 23 C 4.712170 8.829505 0.000000 24 C 7.839961 2.537059 9.741531 0.000000 25 C 2.088525 7.646038 5.229694 7.986447 0.000000 26 C 8.939612 3.032464 11.055557 1.403268 9.159292 27 C 7.953514 3.767269 9.664024 1.403348 7.743678 28 C 9.981967 4.413843 12.143845 2.424841 9.989078 29 C 9.106146 4.950715 10.886189 2.425337 8.703866 30 C 10.060081 5.213925 12.070576 2.799758 9.784858 31 C 11.293051 6.619178 13.329916 4.228704 10.867577 32 H 4.795583 4.234888 4.849368 5.688826 5.923146 33 H 3.249879 3.770111 6.103263 4.606572 3.888813 34 H 2.647219 4.478361 5.146683 5.954951 4.132128 35 H 6.301381 4.867839 5.728972 4.859809 6.449901 36 H 5.962737 5.803616 4.329387 6.373712 6.413179 37 H 6.875252 4.700000 5.951055 5.374575 7.496092 38 H 3.674290 5.579192 5.081156 5.525984 3.134627 39 H 4.565180 7.204134 3.375936 7.306894 4.120170 40 H 4.624006 8.522371 2.163736 9.958525 5.918909 41 H 5.530932 9.386982 2.146144 9.745113 5.218861 42 H 1.080783 6.907128 4.801430 8.224957 3.148453 43 H 7.572675 1.081137 9.801624 2.946160 8.439413 44 H 3.133655 8.477834 5.777838 8.568319 1.081138 45 H 9.125294 2.742056 11.319707 2.164041 9.569819 46 H 7.291245 4.025809 8.741297 2.147405 6.971629 47 H 10.867906 5.080336 13.144948 3.409919 10.934436 48 H 9.403880 5.892056 11.020744 3.410621 8.770996 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385785 2.792020 0.000000 29 C 2.792197 1.386379 2.429890 0.000000 30 C 2.411975 2.411700 1.403098 1.402210 0.000000 31 C 3.717614 3.718338 2.451798 2.452319 1.428947 32 H 6.811410 6.131401 8.076799 7.509737 8.385245 33 H 5.713387 4.873798 6.801996 6.111357 6.975808 34 H 7.001150 6.394819 8.217823 7.706235 8.531662 35 H 6.181370 4.657593 7.119007 5.837837 6.974744 36 H 7.658776 6.337483 8.712320 7.570936 8.677107 37 H 6.512423 5.579788 7.609651 6.824209 7.748799 38 H 6.866887 5.143513 7.709834 6.216994 7.430215 39 H 8.701464 6.875620 9.571681 7.939853 9.236356 40 H 11.143513 10.181208 12.367814 11.504551 12.536634 41 H 11.132117 9.361593 12.046505 10.424074 11.727619 42 H 9.259772 8.500057 10.384605 9.711079 10.592556 43 H 2.930730 4.309960 4.262450 5.311485 5.294207 44 H 9.743717 8.175006 10.465028 9.016161 10.134465 45 H 1.085439 3.406484 2.134108 3.877497 3.390714 46 H 3.395818 1.084814 3.876725 2.150312 3.400016 47 H 2.149959 3.877250 1.085265 3.411775 2.158954 48 H 3.877527 2.150795 3.411879 1.085353 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784175 0.000000 33 H 8.289215 3.308191 0.000000 34 H 9.893640 2.581750 1.778908 0.000000 35 H 8.214494 3.061770 4.276284 4.721829 0.000000 36 H 9.952086 2.503466 4.739561 4.525251 1.775948 37 H 9.055441 2.485898 4.903305 4.856057 1.774445 38 H 8.593741 4.033024 2.558935 3.472672 3.479179 39 H 10.375992 4.297639 4.507123 4.625205 3.482526 40 H 13.885988 4.520477 6.126571 4.666433 6.467965 41 H 12.858031 5.795951 6.572177 6.167039 5.527060 42 H 11.873671 4.722404 3.645225 2.546046 6.707250 43 H 6.628666 5.174051 4.587166 5.244079 5.930455 44 H 11.122403 6.856514 4.778179 5.183678 7.046423 45 H 4.583728 6.844759 5.934308 7.029514 6.639865 46 H 4.599551 5.557116 4.369012 5.879391 3.815833 47 H 2.672348 8.958979 7.701228 9.066564 8.134595 48 H 2.673253 8.037833 6.593519 8.230313 6.064477 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975843 4.817500 0.000000 39 H 3.111687 4.656174 2.404116 0.000000 40 H 4.982572 6.195455 6.007756 4.953965 0.000000 41 H 4.493292 6.263638 4.740487 2.502959 4.302242 42 H 6.196875 7.013793 4.498566 5.231687 4.217827 43 H 6.850088 5.677488 6.556373 8.259239 9.366114 44 H 7.088628 8.242307 3.653995 4.478740 6.709602 45 H 7.967543 6.711735 7.406616 9.221644 11.201838 46 H 5.510072 4.980888 4.216862 5.846221 9.405148 47 H 9.697437 8.517699 8.747567 10.634859 13.283810 48 H 7.818583 7.245364 6.297271 7.902956 11.829187 41 42 43 44 45 41 H 0.000000 42 H 5.997331 0.000000 43 H 10.429794 7.571088 0.000000 44 H 5.425549 4.165328 9.273778 0.000000 45 H 11.588875 9.324487 2.286652 10.236574 0.000000 46 H 8.331266 7.900880 4.774179 7.374622 4.297796 47 H 13.104182 11.225907 4.721146 11.419442 2.461036 48 H 10.349502 10.098664 6.330971 8.962228 4.962794 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486674 4.305826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865417 0.0629598 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2611800526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2068758613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.000006 -0.000008 0.000004 Rot= 1.000000 -0.000012 -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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2292 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 5 cycles NFock= 5 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 -0.000000238 -0.000001959 -0.000006451 2 9 -0.000000950 -0.000000699 -0.000001459 3 9 -0.000002016 0.000000671 0.000002080 4 8 0.000004848 -0.000000935 -0.000001435 5 7 0.000005102 0.000004339 0.000007258 6 7 0.000003901 0.000002264 -0.000001403 7 7 -0.000001199 0.000000304 -0.000002129 8 7 0.000001653 -0.000000808 0.000000782 9 7 0.000000102 0.000001111 -0.000001773 10 6 -0.000000777 -0.000005371 0.000003828 11 6 -0.000001957 0.000005458 -0.000004199 12 6 0.000001742 0.000000156 0.000001966 13 6 -0.000000922 0.000001428 -0.000005822 14 6 0.000000124 -0.000002164 -0.000002123 15 6 -0.000001681 -0.000002323 0.000008568 16 6 -0.000003506 -0.000002596 0.000006371 17 6 0.000000567 0.000001268 0.000002469 18 6 -0.000004265 -0.000002676 -0.000004259 19 6 0.000002455 0.000000290 0.000003605 20 6 -0.000004506 0.000000218 0.000002752 21 6 -0.000001911 -0.000005949 0.000000556 22 6 0.000003001 -0.000000060 0.000000896 23 6 0.000003245 0.000002092 -0.000002508 24 6 0.000001454 -0.000000788 -0.000001268 25 6 -0.000002327 0.000003374 0.000005700 26 6 0.000002347 0.000000015 -0.000001318 27 6 -0.000001112 0.000000441 -0.000004312 28 6 -0.000001317 -0.000001718 0.000000446 29 6 0.000000106 0.000000378 -0.000000135 30 6 0.000001352 0.000001342 -0.000003395 31 6 -0.000002560 -0.000000902 -0.000002832 32 1 0.000000819 -0.000000772 -0.000000401 33 1 0.000000169 -0.000000956 0.000000451 34 1 0.000000306 -0.000001062 -0.000000085 35 1 -0.000000322 0.000001078 -0.000000954 36 1 -0.000000087 0.000000981 -0.000000119 37 1 -0.000000535 0.000000883 -0.000001319 38 1 -0.000001823 0.000001593 0.000000984 39 1 -0.000000584 0.000000913 0.000001462 40 1 -0.000000206 -0.000000402 0.000001181 41 1 -0.000000999 0.000001710 0.000001380 42 1 0.000000894 0.000001127 0.000002936 43 1 0.000001011 -0.000001704 -0.000001515 44 1 0.000000326 0.000000455 0.000002652 45 1 0.000000591 -0.000000898 -0.000002413 46 1 0.000000173 0.000000567 -0.000000521 47 1 0.000000672 -0.000000824 -0.000002326 48 1 -0.000001160 0.000001110 -0.000001852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008568 RMS 0.000002451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005320 RMS 0.000001110 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= -2.98D-09 DEPred=-2.51D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 9.16D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00191 0.00284 0.00371 0.00548 0.00689 Eigenvalues --- 0.00983 0.01016 0.01339 0.01512 0.01623 Eigenvalues --- 0.01738 0.01821 0.01896 0.02014 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02183 0.02197 0.02199 0.02201 Eigenvalues --- 0.02222 0.02236 0.02244 0.02252 0.02264 Eigenvalues --- 0.02426 0.02502 0.02518 0.02639 0.02764 Eigenvalues --- 0.03977 0.04558 0.04906 0.05172 0.05603 Eigenvalues --- 0.05659 0.05689 0.05889 0.06490 0.06631 Eigenvalues --- 0.07174 0.07911 0.08494 0.09196 0.12730 Eigenvalues --- 0.14764 0.15683 0.15929 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16029 0.16107 0.16188 0.16460 0.17019 Eigenvalues --- 0.17430 0.19215 0.20497 0.21975 0.22378 Eigenvalues --- 0.22697 0.23027 0.23525 0.23864 0.24116 Eigenvalues --- 0.24490 0.24763 0.24807 0.24975 0.25016 Eigenvalues --- 0.25148 0.25311 0.25803 0.25903 0.27330 Eigenvalues --- 0.27581 0.28832 0.29425 0.30230 0.31641 Eigenvalues --- 0.32546 0.32973 0.34242 0.34412 0.34452 Eigenvalues --- 0.34533 0.34623 0.34736 0.34872 0.35340 Eigenvalues --- 0.35343 0.35370 0.35430 0.35469 0.35522 Eigenvalues --- 0.35600 0.35890 0.35910 0.36108 0.36183 Eigenvalues --- 0.37181 0.41277 0.41559 0.42247 0.42559 Eigenvalues --- 0.42857 0.43786 0.44813 0.45345 0.46191 Eigenvalues --- 0.46484 0.46851 0.47385 0.47519 0.47911 Eigenvalues --- 0.48555 0.48946 0.49275 0.51739 0.52150 Eigenvalues --- 0.52877 0.54249 0.55683 0.56192 0.61103 Eigenvalues --- 0.62713 0.66084 1.26558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.90836348D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.59930 -0.59930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013882 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 3.30708 -0.00000 -0.00000 -0.00001 -0.00002 3.30706 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55944 -0.00000 -0.00000 -0.00000 -0.00001 2.55944 R4 2.53591 0.00000 0.00001 0.00000 0.00001 2.53592 R5 2.66111 0.00000 0.00001 0.00000 0.00001 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55236 0.00000 0.00000 0.00000 0.00001 2.55236 R8 2.72937 0.00000 -0.00000 0.00001 0.00001 2.72938 R9 2.53475 0.00000 -0.00001 0.00000 -0.00000 2.53475 R10 2.45065 0.00000 -0.00000 0.00001 0.00000 2.45066 R11 2.59935 -0.00000 -0.00000 -0.00000 -0.00001 2.59935 R12 2.50137 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55752 -0.00000 -0.00000 -0.00000 -0.00001 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 -0.00000 2.19834 R16 2.94171 -0.00000 -0.00000 -0.00001 -0.00001 2.94170 R17 2.92850 0.00000 -0.00001 0.00001 0.00001 2.92851 R18 2.89457 0.00000 -0.00001 0.00002 0.00001 2.89458 R19 2.89067 0.00000 -0.00000 0.00000 0.00000 2.89067 R20 2.83937 0.00000 0.00000 0.00000 0.00000 2.83937 R21 2.06934 -0.00000 0.00000 -0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 0.00000 2.05765 R24 2.63637 0.00001 0.00000 0.00001 0.00001 2.63638 R25 2.63776 -0.00000 -0.00000 -0.00000 -0.00001 2.63775 R26 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61860 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77373 0.00000 -0.00000 0.00000 0.00000 2.77374 R34 2.62446 0.00000 -0.00000 0.00000 -0.00000 2.62446 R35 2.04814 0.00000 -0.00000 0.00000 -0.00000 2.04814 R36 2.62276 -0.00000 -0.00000 -0.00000 -0.00001 2.62276 R37 2.04957 0.00000 -0.00000 0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 0.00000 2.04239 R39 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R41 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R42 2.04305 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65147 0.00000 -0.00000 0.00000 0.00000 2.65147 R48 2.05085 0.00000 0.00000 -0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70032 -0.00000 0.00000 -0.00000 0.00000 2.70032 A1 1.56128 0.00000 -0.00000 0.00000 0.00000 1.56129 A2 1.86071 -0.00000 0.00001 -0.00001 -0.00001 1.86071 A3 2.09113 0.00000 -0.00001 0.00001 0.00000 2.09113 A4 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26765 -0.00000 0.00000 -0.00001 -0.00001 2.26764 A6 1.95624 0.00000 0.00000 -0.00000 0.00000 1.95624 A7 1.79048 -0.00000 -0.00000 0.00000 0.00000 1.79049 A8 1.79011 0.00000 0.00000 0.00001 0.00001 1.79011 A9 1.87899 -0.00000 0.00001 -0.00002 -0.00001 1.87898 A10 1.90062 -0.00000 0.00001 -0.00001 -0.00000 1.90062 A11 1.93644 0.00000 -0.00001 0.00001 0.00000 1.93644 A12 1.92261 -0.00000 -0.00000 -0.00000 -0.00001 1.92261 A13 1.90837 0.00000 0.00001 0.00000 0.00001 1.90838 A14 1.91653 0.00000 -0.00000 0.00001 0.00001 1.91654 A15 1.94026 0.00000 -0.00000 0.00001 0.00000 1.94027 A16 1.94537 -0.00000 0.00001 -0.00000 0.00001 1.94538 A17 1.85761 -0.00000 -0.00000 0.00000 0.00000 1.85762 A18 1.92546 -0.00000 0.00000 -0.00001 -0.00000 1.92546 A19 1.90863 -0.00000 0.00000 -0.00000 -0.00000 1.90863 A20 1.88416 0.00000 -0.00001 -0.00000 -0.00001 1.88415 A21 1.91788 0.00000 -0.00000 0.00002 0.00001 1.91789 A22 1.90224 -0.00000 -0.00001 0.00001 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00001 -0.00000 1.88297 A24 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A25 1.95499 -0.00000 -0.00001 -0.00001 -0.00002 1.95497 A26 1.90712 0.00000 0.00001 -0.00000 0.00001 1.90713 A27 2.14329 0.00000 -0.00000 0.00000 -0.00000 2.14329 A28 2.10538 0.00000 -0.00000 0.00000 0.00000 2.10538 A29 2.03448 -0.00000 0.00000 -0.00000 0.00000 2.03448 A30 1.92140 -0.00000 -0.00001 0.00000 -0.00001 1.92139 A31 1.92864 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.92322 -0.00000 0.00001 -0.00001 0.00000 1.92322 A33 1.89894 0.00000 -0.00000 0.00000 0.00000 1.89894 A34 1.89671 0.00000 -0.00000 0.00000 0.00000 1.89671 A35 1.89430 0.00000 -0.00000 0.00000 0.00000 1.89430 A36 1.98363 0.00000 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1.92734 A55 2.14106 0.00000 0.00001 0.00000 0.00001 2.14108 A56 2.21476 -0.00000 -0.00001 -0.00000 -0.00001 2.21475 A57 1.92172 -0.00000 0.00000 -0.00000 -0.00000 1.92171 A58 2.10959 0.00000 -0.00000 -0.00000 -0.00000 2.10959 A59 2.25180 0.00000 0.00000 0.00001 0.00001 2.25181 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08559 0.00000 -0.00000 0.00000 -0.00000 2.08559 A62 2.12863 0.00000 0.00001 -0.00000 0.00001 2.12864 A63 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 0.00000 2.08185 A65 2.07610 0.00000 -0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 -0.00000 -0.00000 -0.00001 -0.00001 2.00436 A67 2.12231 -0.00000 0.00001 -0.00000 0.00000 2.12232 A68 2.15648 0.00000 -0.00001 0.00001 0.00000 2.15648 A69 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09917 -0.00000 0.00000 -0.00000 0.00000 2.09917 A71 2.07593 0.00000 -0.00001 -0.00000 -0.00001 2.07593 A72 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 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D115 3.13922 0.00000 -0.00000 0.00000 -0.00000 3.13921 D116 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D117 -0.00149 0.00000 -0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 -0.00000 0.00000 -0.00000 -3.14024 D119 3.13363 0.00000 0.00001 0.00000 0.00001 3.13364 D120 -0.00512 0.00000 0.00000 0.00000 0.00001 -0.00511 D121 0.00307 -0.00000 -0.00000 -0.00001 -0.00001 0.00306 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000905 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-1.154228D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755622 -1.648218 2.625214 2 9 0 -3.559733 -0.992434 1.760099 3 9 0 -6.957361 -0.900120 -1.465870 4 8 0 -0.770162 0.263883 -1.213839 5 7 0 -2.124504 1.985140 0.756878 6 7 0 1.552727 -1.074045 0.258712 7 7 0 -1.844837 2.693564 -0.358552 8 7 0 -3.711810 3.486256 0.628859 9 7 0 8.602488 0.953337 -1.736099 10 6 0 -1.495277 -0.220776 -0.108236 11 6 0 -0.875482 -1.589210 0.299797 12 6 0 -1.368598 0.791830 1.058018 13 6 0 -2.971503 -0.418852 -0.465678 14 6 0 -0.803010 -2.541149 -0.895390 15 6 0 0.485708 -1.415576 0.911855 16 6 0 -3.933528 -0.789615 0.474204 17 6 0 -3.419590 -0.220301 -1.772643 18 6 0 2.651052 -0.970551 1.080305 19 6 0 -5.275028 -0.957537 0.170304 20 6 0 -4.755516 -0.378377 -2.129789 21 6 0 -3.244905 2.459805 1.321293 22 6 0 2.405810 -1.244622 2.403410 23 6 0 -5.663427 -0.744501 -1.145956 24 6 0 3.937265 -0.573009 0.495454 25 6 0 -2.825228 3.582384 -0.389158 26 6 0 5.135065 -0.651371 1.222296 27 6 0 3.973600 -0.098658 -0.824794 28 6 0 6.336384 -0.258484 0.654081 29 6 0 5.169840 0.295419 -1.404244 30 6 0 6.358976 0.218837 -0.665138 31 6 0 7.595572 0.623549 -1.255841 32 1 0 -1.536814 -2.013772 1.062368 33 1 0 -0.316023 1.058700 1.178613 34 1 0 -1.745685 0.384612 1.994823 35 1 0 -0.130115 -2.139266 -1.654223 36 1 0 -1.793378 -2.675704 -1.338332 37 1 0 -0.428826 -3.517855 -0.577690 38 1 0 -0.977549 1.215227 -1.288382 39 1 0 -2.687352 0.059811 -2.521819 40 1 0 -5.989065 -1.241738 0.934543 41 1 0 -5.094177 -0.222322 -3.148257 42 1 0 -3.669118 2.037358 2.221112 43 1 0 3.088558 -1.220851 3.241352 44 1 0 -2.892108 4.325318 -1.171741 45 1 0 5.134741 -1.034114 2.238015 46 1 0 3.046306 -0.042322 -1.384947 47 1 0 7.259840 -0.323285 1.220501 48 1 0 5.191749 0.664424 -2.424709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449805 0.000000 3 F 8.762804 4.686073 0.000000 4 O 4.552194 4.266655 6.300782 0.000000 5 N 4.998710 3.454313 6.051598 2.946302 0.000000 6 N 2.562300 5.328985 8.684817 3.058475 4.809243 7 N 5.875059 4.584335 6.346544 2.791020 1.350653 8 N 7.092686 4.621849 5.844808 4.736298 2.188441 9 N 9.346787 12.803478 15.672180 9.412474 11.061099 10 C 3.817837 2.889310 5.669131 1.408206 2.451615 11 C 2.841046 3.113491 6.370375 2.395024 3.813785 12 C 3.594752 2.911629 6.361366 2.407943 1.444323 13 C 4.995640 2.372571 4.137520 2.423174 2.826876 14 C 3.952381 4.129124 6.394877 2.823241 4.996362 15 C 1.750021 4.155016 7.830616 2.986029 4.289767 16 C 5.229931 1.354395 3.594393 3.737142 3.324416 17 C 6.229967 3.618853 3.615534 2.750666 3.597179 18 C 2.537446 6.247916 9.940301 4.300189 5.625536 19 C 6.547699 2.338996 2.347469 4.868422 4.350772 20 C 7.388856 4.115604 2.358203 4.139386 4.565226 21 C 5.880500 3.494226 5.730593 4.168132 1.341331 22 C 1.713244 6.005427 10.137010 5.044490 5.802257 23 C 7.499508 3.596131 1.341949 4.996547 4.857540 24 C 3.976783 7.614475 11.074596 5.077592 6.584643 25 C 7.019125 5.107618 6.190853 3.989467 2.087007 26 C 4.705465 8.718088 12.390112 6.453228 7.737516 27 C 4.965790 8.014463 10.979036 4.773476 6.635570 28 C 6.079607 9.984743 13.477001 7.366478 8.753917 29 C 6.284868 9.374277 12.186144 5.943136 7.793142 30 C 6.760908 10.282497 13.387235 7.150364 8.781310 31 C 8.185866 11.668252 14.633985 8.373567 10.019224 32 H 2.798460 2.371110 6.083958 3.310073 4.053394 33 H 3.250920 3.881614 7.411993 2.561602 2.075272 34 H 3.284254 2.289568 6.386588 3.355851 2.058568 35 H 4.397640 4.973439 6.941343 2.525614 5.177038 36 H 4.823156 3.943816 5.462205 3.115067 5.120842 37 H 3.893206 4.652482 7.089653 3.850031 5.910952 38 H 5.149701 4.564502 6.345419 0.976535 2.468068 39 H 6.423658 4.494784 4.502163 2.329823 3.843637 40 H 6.965228 2.577858 2.610801 5.841180 5.037771 41 H 8.341840 5.199957 2.600248 4.761878 5.379770 42 H 5.772789 3.066616 5.747621 4.831982 2.128977 43 H 2.450481 6.815134 11.098707 6.078065 6.605074 44 H 7.962784 6.109001 6.627065 4.582541 3.128134 45 H 4.438888 8.707699 12.647358 6.961894 8.000394 46 H 4.889531 7.377925 10.040703 3.832553 5.952755 47 H 6.784800 10.853667 14.480267 8.411404 9.675210 48 H 7.108393 9.841048 12.286905 6.096804 8.086677 6 7 8 9 10 6 N 0.000000 7 N 5.110708 0.000000 8 N 6.974862 2.255865 0.000000 9 N 7.601886 10.680479 12.792601 0.000000 10 C 3.186385 2.945883 4.381599 10.295307 0.000000 11 C 2.482596 4.440183 5.823520 10.022043 1.556679 12 C 3.557319 2.418692 3.596491 10.356434 1.549699 13 C 4.628464 3.311794 4.122612 11.724084 1.531745 14 C 3.005636 5.364309 6.863968 10.068844 2.546169 15 C 1.296831 4.891872 6.459660 8.860334 2.528327 16 C 5.497849 4.145919 4.284407 12.848153 2.570581 17 C 5.438678 3.601404 4.426191 12.079285 2.544255 18 C 1.375516 5.975706 7.781577 6.859523 4.377994 19 C 6.829321 5.037503 4.732993 14.137583 3.860948 20 C 6.781064 4.587609 4.861569 13.429994 3.839359 21 C 6.052640 2.199253 1.323279 12.327928 3.505747 22 C 2.314428 6.419170 7.934451 7.769516 4.751326 23 C 7.358979 5.198262 4.985788 14.378708 4.327196 24 C 2.448082 6.695710 8.660472 5.392019 5.477319 25 C 6.424061 1.323671 1.353376 11.803340 4.038776 26 C 3.733670 7.899791 9.784647 4.832205 6.776220 27 C 2.825949 6.470556 8.604083 4.833609 5.516973 28 C 4.868761 8.756278 10.723335 3.509515 7.868765 29 C 4.210031 7.486672 9.653944 3.510849 6.809543 30 C 5.062121 8.574428 10.666358 2.592257 7.886234 31 C 6.456908 9.706256 11.815416 1.163310 9.201815 32 H 3.327794 4.926754 5.930332 10.928888 2.141699 33 H 2.981116 2.715314 4.210299 9.383309 2.164181 34 H 4.002660 3.298404 3.918125 11.014895 2.202738 35 H 2.761517 5.289166 7.048936 9.264409 2.816798 36 H 4.038847 5.458173 6.746849 11.018266 2.762005 37 H 3.255507 6.374545 7.828877 10.143870 3.496918 38 H 3.746540 1.949936 4.038511 9.594068 1.929479 39 H 5.195696 3.510870 4.766216 11.352367 2.706502 40 H 7.573870 5.859464 5.256735 14.995469 4.724816 41 H 7.517593 5.181028 5.470932 13.819371 4.711031 42 H 6.387450 3.226961 2.153230 12.939357 3.905204 43 H 3.358046 7.253988 8.673348 7.739867 5.764671 44 H 7.138339 2.102540 2.148976 11.992268 4.873310 45 H 4.092684 8.327800 10.064024 5.636382 7.079799 46 H 2.448845 5.697529 7.885328 5.655600 4.720996 47 H 5.836079 9.720593 11.629262 3.489119 8.855965 48 H 4.844120 7.609202 9.826513 3.491533 7.132036 11 12 13 14 15 11 C 0.000000 12 C 2.547040 0.000000 13 C 2.519721 2.521251 0.000000 14 C 1.529677 3.904413 3.064500 0.000000 15 C 1.502532 2.886600 3.852709 2.488744 0.000000 16 C 3.165662 3.069312 1.395111 3.839766 4.484754 17 C 3.555475 3.639179 1.395837 3.605883 4.887388 18 C 3.664475 4.389085 5.857266 4.277932 2.217011 19 C 4.446547 4.371329 2.449670 4.862352 5.826300 20 C 4.735364 4.796115 2.440002 4.671576 6.147993 21 C 4.801264 2.524279 3.399217 5.990498 5.394784 22 C 3.912902 4.494816 6.150533 4.781170 2.437366 23 C 5.072292 5.065903 2.795582 5.187906 6.518956 24 C 4.922752 5.507399 6.977007 5.317729 3.577227 25 C 5.569700 3.464576 4.004639 6.468639 6.134700 26 C 6.152822 6.663891 8.283705 6.581534 4.721960 27 C 5.196158 5.733850 6.961749 5.365329 4.112860 28 C 7.342164 7.786724 9.376372 7.653913 5.969566 29 C 6.557553 7.004308 8.226333 6.631741 5.498446 30 C 7.519144 7.938072 9.354372 7.678840 6.297102 31 C 8.892416 9.259514 10.647724 8.982283 7.707600 32 H 1.095046 2.810643 2.633824 2.156249 2.114494 33 H 2.845477 1.092555 3.455203 4.183009 2.614570 34 H 2.743418 1.088864 2.863957 4.219247 3.064737 35 H 2.162482 4.181079 3.527882 1.090928 2.736371 36 H 2.169440 4.236357 2.691261 1.093221 3.441729 37 H 2.165446 4.704476 4.010184 1.093116 2.733988 38 H 3.224530 2.416149 2.706087 3.780908 3.728711 39 H 3.736798 3.884610 2.130158 3.600139 4.902570 40 H 5.164530 5.049689 3.426870 5.650866 6.477146 41 H 5.617371 5.709746 3.426456 5.372754 7.003106 42 H 4.964660 2.862957 3.706545 6.236176 5.558731 43 H 4.949954 5.355751 7.149099 5.830963 3.498471 44 H 6.419801 4.447297 4.797080 7.182553 6.979175 45 H 6.339370 6.857105 8.567363 6.880863 4.849507 46 H 4.540005 5.114222 6.099250 4.615304 3.703753 47 H 8.284548 8.701714 10.369798 8.625861 6.868568 48 H 7.022328 7.428578 8.464630 6.967901 6.132363 16 17 18 19 20 16 C 0.000000 17 C 2.374147 0.000000 18 C 6.614892 6.749435 0.000000 19 C 1.385703 2.785895 7.978159 0.000000 20 C 2.761442 1.391848 8.093987 2.428116 0.000000 21 C 3.427899 4.097063 6.825520 4.138164 4.716693 22 C 6.641993 7.240437 1.373268 8.004027 8.519675 23 C 2.370549 2.387954 8.610337 1.388805 1.387903 24 C 7.873802 7.706620 1.467799 9.226046 9.082634 25 C 4.592178 4.089952 7.271739 5.188969 4.737450 26 C 9.100447 9.074007 2.508457 10.467591 10.446751 27 C 8.042854 7.454695 2.477646 9.341575 8.830557 28 C 10.285211 10.053332 3.777615 11.642491 11.436545 29 C 9.358268 8.612780 3.757653 10.636934 9.974623 30 C 10.404361 9.850876 4.267307 11.723134 11.226478 31 C 11.743519 11.059518 5.696227 13.045537 12.422440 32 H 2.754767 3.846904 4.315884 3.985681 4.819173 33 H 4.122960 4.469662 3.595979 5.447350 5.720124 34 H 2.911658 4.166735 4.690854 4.193626 5.162719 35 H 4.562643 3.810130 4.071662 5.585294 4.972045 36 H 3.379772 2.976943 5.339505 4.165329 3.831237 37 H 4.564287 4.609386 4.327049 5.531762 5.566470 38 H 3.982953 2.873815 4.853354 5.031600 4.185759 39 H 3.354196 1.084388 6.521925 3.870218 2.150116 40 H 2.154428 3.869676 8.645601 1.083827 3.414259 41 H 3.845927 2.167155 8.856024 3.403836 1.084584 42 H 3.333673 4.594494 7.091792 3.969150 5.093759 43 H 7.559945 8.276305 2.219051 8.913486 9.544025 44 H 5.473229 4.615407 7.990279 5.948778 5.149262 45 H 9.241446 9.482840 2.740993 10.613415 10.831662 46 H 7.261747 6.479953 2.663700 8.514753 7.844498 47 H 11.227908 11.091426 4.656129 12.594765 12.473823 48 H 9.684452 8.681191 4.627462 10.904965 10.006123 21 22 23 24 25 21 C 0.000000 22 C 6.842831 0.000000 23 C 4.712127 8.829536 0.000000 24 C 7.839868 2.537068 9.741505 0.000000 25 C 2.088530 7.646057 5.229727 7.986310 0.000000 26 C 8.939413 3.032459 11.055529 1.403269 9.159025 27 C 7.953505 3.767293 9.663982 1.403348 7.743637 28 C 9.981752 4.413846 12.143797 2.424842 9.988782 29 C 9.106099 4.950739 10.886129 2.425338 8.703772 30 C 10.059939 5.213945 12.070517 2.799764 9.784642 31 C 11.292891 6.619200 13.329841 4.228710 10.867332 32 H 4.795572 4.234887 4.849400 5.688825 5.923166 33 H 3.249892 3.770119 6.103268 4.606479 3.888830 34 H 2.647211 4.478421 5.146659 5.954920 4.132134 35 H 6.301354 4.867822 5.728982 4.859821 6.449907 36 H 5.962716 5.803603 4.329414 6.373726 6.413213 37 H 6.875235 4.699968 5.951089 5.374617 7.496111 38 H 3.674273 5.579184 5.081168 5.525872 3.134638 39 H 4.565123 7.204146 3.375934 7.306843 4.120166 40 H 4.624004 8.522412 2.163738 9.958515 5.918969 41 H 5.530867 9.387008 2.146142 9.745079 5.218864 42 H 1.080784 6.907198 4.801370 8.224900 3.148455 43 H 7.572754 1.081137 9.801664 2.946177 8.439463 44 H 3.133660 8.477846 5.777884 8.568167 1.081139 45 H 9.125038 2.742031 11.319698 2.164043 9.569494 46 H 7.291344 4.025842 8.741259 2.147405 6.971729 47 H 10.867632 5.080329 13.144899 3.409920 10.934069 48 H 9.403885 5.892083 11.020667 3.410619 8.770968 26 27 28 29 30 26 C 0.000000 27 C 2.417657 0.000000 28 C 1.385783 2.792018 0.000000 29 C 2.792192 1.386380 2.429885 0.000000 30 C 2.411975 2.411703 1.403098 1.402208 0.000000 31 C 3.717617 3.718341 2.451803 2.452319 1.428947 32 H 6.811437 6.131370 8.076817 7.509710 8.385244 33 H 5.713197 4.873807 6.801811 6.111337 6.975701 34 H 7.001055 6.394843 8.217725 7.706238 8.531612 35 H 6.181450 4.657523 7.119075 5.837783 6.974758 36 H 7.658855 6.337423 8.712388 7.570887 8.677122 37 H 6.512569 5.579724 7.609785 6.824171 7.748856 38 H 6.866712 5.143451 7.709644 6.216901 7.430062 39 H 8.701401 6.875558 9.571597 7.939770 9.236266 40 H 11.143500 10.181188 12.367787 11.504518 12.536601 41 H 11.132080 9.361537 12.046444 10.423996 11.727541 42 H 9.259619 8.500074 10.384438 9.711063 10.592457 43 H 2.930714 4.310007 4.262452 5.311532 5.294242 44 H 9.743426 8.174955 10.464700 9.016049 10.134219 45 H 1.085439 3.406482 2.134102 3.877492 3.390712 46 H 3.395816 1.084814 3.876723 2.150311 3.400017 47 H 2.149956 3.877249 1.085265 3.411771 2.158955 48 H 3.877522 2.150793 3.411877 1.085354 2.158022 31 32 33 34 35 31 C 0.000000 32 H 9.784171 0.000000 33 H 8.289105 3.308161 0.000000 34 H 9.893583 2.581733 1.778911 0.000000 35 H 8.214505 3.061767 4.276274 4.721818 0.000000 36 H 9.952098 2.503466 4.739553 4.525233 1.775949 37 H 9.055499 2.485898 4.903283 4.856047 1.774446 38 H 8.593575 4.033018 2.558941 3.472663 3.479167 39 H 10.375887 4.297659 4.507125 4.625180 3.482545 40 H 13.885943 4.520500 6.126580 4.666421 6.467964 41 H 12.857934 5.795989 6.572182 6.167013 5.527090 42 H 11.873555 4.722400 3.645246 2.546050 6.707232 43 H 6.628705 5.174046 4.587201 5.244163 5.930430 44 H 11.122122 6.856539 4.778198 5.183684 7.046435 45 H 4.583727 6.844817 5.934058 7.029381 6.640000 46 H 4.599551 5.557062 4.369136 5.879481 3.815670 47 H 2.672354 8.959010 7.700996 9.066431 8.134695 48 H 2.673254 8.037785 6.593553 8.230343 6.064369 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975854 4.817493 0.000000 39 H 3.111731 4.656207 2.404118 0.000000 40 H 4.982570 6.195467 6.007775 4.953965 0.000000 41 H 4.493349 6.263694 4.740497 2.502964 4.302243 42 H 6.196854 7.013785 4.498555 5.231630 4.217805 43 H 6.850066 5.677437 6.556385 8.259259 9.366164 44 H 7.088672 8.242331 3.654013 4.478749 6.709672 45 H 7.967680 6.711963 7.406423 9.221596 11.201840 46 H 5.509937 4.980715 4.216890 5.846173 9.405134 47 H 9.697539 8.517884 8.747347 10.634771 13.283780 48 H 7.818482 7.245260 6.297210 7.902861 11.829143 41 42 43 44 45 41 H 0.000000 42 H 5.997256 0.000000 43 H 10.429828 7.571195 0.000000 44 H 5.425565 4.165329 9.273820 0.000000 45 H 11.588861 9.324279 2.286575 10.236223 0.000000 46 H 8.331214 7.900991 4.774239 7.374720 4.297798 47 H 13.104121 11.225685 4.721129 11.419036 2.461027 48 H 10.349402 10.098692 6.331029 8.962188 4.962789 46 47 48 46 H 0.000000 47 H 4.961972 0.000000 48 H 2.486669 4.305825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865351 0.0629608 0.0602749 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2607827597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2064787946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.000003 -0.000008 -0.000003 Rot= 1.000000 -0.000008 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3374 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2802 2578. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 5 cycles NFock= 5 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 0.000000070 0.000000451 -0.000003084 2 9 0.000000469 -0.000000777 -0.000000328 3 9 0.000000881 0.000000910 0.000002550 4 8 0.000000676 0.000000717 0.000000917 5 7 0.000003735 -0.000000041 0.000000248 6 7 0.000002777 0.000001126 -0.000002672 7 7 0.000003432 0.000001847 0.000001759 8 7 -0.000000222 0.000000583 0.000004838 9 7 0.000001314 0.000001818 -0.000002455 10 6 0.000001126 -0.000001361 0.000000451 11 6 -0.000002027 0.000001687 -0.000001285 12 6 -0.000000765 -0.000000098 0.000001611 13 6 0.000000021 0.000001105 -0.000000493 14 6 0.000000042 -0.000001009 -0.000002666 15 6 -0.000001486 -0.000002399 0.000004447 16 6 -0.000002705 -0.000001008 0.000002608 17 6 -0.000000623 0.000000862 0.000001205 18 6 -0.000002905 -0.000000758 -0.000002443 19 6 0.000004010 0.000000069 0.000004434 20 6 -0.000000942 0.000001107 0.000001965 21 6 -0.000003004 -0.000000308 0.000001558 22 6 0.000002656 -0.000002075 -0.000000679 23 6 -0.000002574 0.000001271 -0.000002296 24 6 0.000001161 -0.000000197 -0.000000431 25 6 -0.000002676 -0.000003269 0.000003675 26 6 0.000001158 -0.000001096 -0.000000680 27 6 -0.000000091 0.000000900 -0.000004408 28 6 0.000000695 -0.000001213 0.000000269 29 6 -0.000001195 0.000000560 -0.000001801 30 6 0.000000855 0.000001407 -0.000002914 31 6 -0.000003942 -0.000002056 -0.000001679 32 1 0.000000548 -0.000000662 -0.000000981 33 1 0.000000208 -0.000000997 0.000000338 34 1 0.000000941 -0.000000498 0.000000676 35 1 -0.000000466 0.000000691 -0.000001096 36 1 0.000000026 0.000000845 -0.000000260 37 1 -0.000000521 0.000000826 -0.000001029 38 1 -0.000001154 0.000000548 0.000000328 39 1 -0.000000754 0.000001234 0.000000962 40 1 -0.000000547 -0.000000348 0.000000951 41 1 -0.000001124 0.000001675 0.000001187 42 1 0.000001405 0.000000027 0.000002239 43 1 0.000000906 -0.000002203 -0.000001397 44 1 0.000000486 0.000000187 0.000002918 45 1 0.000000594 -0.000000880 -0.000002672 46 1 0.000000058 0.000000554 -0.000000390 47 1 0.000000375 -0.000000803 -0.000002473 48 1 -0.000000904 0.000001053 -0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004838 RMS 0.000001725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002847 RMS 0.000000717 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= -1.30D-09 DEPred=-1.15D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.18D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00284 0.00376 0.00565 0.00693 Eigenvalues --- 0.00987 0.01014 0.01337 0.01399 0.01514 Eigenvalues --- 0.01782 0.01817 0.01873 0.02025 0.02047 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02178 0.02181 0.02197 0.02201 0.02201 Eigenvalues --- 0.02223 0.02238 0.02244 0.02252 0.02264 Eigenvalues --- 0.02428 0.02486 0.02510 0.02729 0.03016 Eigenvalues --- 0.03996 0.04866 0.05038 0.05257 0.05645 Eigenvalues --- 0.05669 0.05694 0.05894 0.06560 0.06712 Eigenvalues --- 0.07268 0.07945 0.08464 0.09184 0.12808 Eigenvalues --- 0.14776 0.15606 0.15928 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16059 0.16121 0.16354 0.16495 0.17034 Eigenvalues --- 0.17487 0.19231 0.20563 0.21921 0.22198 Eigenvalues --- 0.22627 0.22739 0.23482 0.23822 0.24261 Eigenvalues --- 0.24457 0.24776 0.24951 0.24989 0.25124 Eigenvalues --- 0.25159 0.25240 0.25851 0.25947 0.27332 Eigenvalues --- 0.27566 0.28729 0.29527 0.30346 0.31731 Eigenvalues --- 0.32530 0.33015 0.34233 0.34423 0.34453 Eigenvalues --- 0.34503 0.34630 0.34687 0.34835 0.35340 Eigenvalues --- 0.35343 0.35389 0.35436 0.35483 0.35519 Eigenvalues --- 0.35596 0.35889 0.35916 0.36076 0.36204 Eigenvalues --- 0.37097 0.41422 0.41574 0.42261 0.42796 Eigenvalues --- 0.43336 0.44017 0.44775 0.45314 0.46123 Eigenvalues --- 0.46517 0.46764 0.47402 0.47516 0.48177 Eigenvalues --- 0.48627 0.49063 0.49215 0.50272 0.52192 Eigenvalues --- 0.52821 0.53720 0.56070 0.56689 0.60988 Eigenvalues --- 0.63256 0.66722 1.27207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.64368204D-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= 1.42904891D-03 Quartic linear search produced a step of 0.06201. Iteration 1 RMS(Cart)= 0.00009061 RMS(Int)= 0.00000000 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 3.30706 -0.00000 -0.00000 -0.00001 -0.00001 3.30705 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55944 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53592 -0.00000 0.00000 0.00000 0.00000 2.53592 R5 2.66112 0.00000 0.00000 0.00001 0.00001 2.66113 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84539 R7 2.55236 -0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72938 -0.00000 0.00000 -0.00000 0.00000 2.72938 R9 2.53475 0.00000 -0.00000 0.00000 0.00000 2.53475 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59935 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94170 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2.62446 R35 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R36 2.62276 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04239 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R41 2.65194 0.00000 -0.00000 0.00000 0.00000 2.65194 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65147 0.00000 0.00000 0.00000 0.00000 2.65147 R48 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70032 -0.00000 0.00000 -0.00000 -0.00000 2.70032 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86071 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -3.14025 D119 3.13364 0.00000 0.00000 0.00001 0.00001 3.13365 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00511 D121 0.00306 -0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000521 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-5.819375D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755614 -1.648267 2.625177 2 9 0 -3.559688 -0.992462 1.760093 3 9 0 -6.957392 -0.900045 -1.465792 4 8 0 -0.770166 0.263895 -1.213875 5 7 0 -2.124489 1.985138 0.756885 6 7 0 1.552727 -1.074016 0.258703 7 7 0 -1.844861 2.693563 -0.358556 8 7 0 -3.711844 3.486201 0.628889 9 7 0 8.602512 0.953336 -1.736053 10 6 0 -1.495272 -0.220769 -0.108264 11 6 0 -0.875478 -1.589202 0.299752 12 6 0 -1.368571 0.791827 1.057997 13 6 0 -2.971507 -0.418832 -0.465685 14 6 0 -0.802989 -2.541133 -0.895444 15 6 0 0.485706 -1.415578 0.911831 16 6 0 -3.933513 -0.789611 0.474214 17 6 0 -3.419621 -0.220249 -1.772634 18 6 0 2.651052 -0.970561 1.080298 19 6 0 -5.275019 -0.957514 0.170340 20 6 0 -4.755559 -0.378307 -2.129753 21 6 0 -3.244898 2.459765 1.321315 22 6 0 2.405812 -1.244702 2.403390 23 6 0 -5.663446 -0.744444 -1.145908 24 6 0 3.937270 -0.573013 0.495460 25 6 0 -2.825299 3.582333 -0.389158 26 6 0 5.135043 -0.651226 1.222363 27 6 0 3.973639 -0.098804 -0.824840 28 6 0 6.336366 -0.258344 0.654157 29 6 0 5.169883 0.295269 -1.404282 30 6 0 6.358992 0.218828 -0.665117 31 6 0 7.595590 0.623538 -1.255813 32 1 0 -1.536814 -2.013779 1.062310 33 1 0 -0.315994 1.058696 1.178576 34 1 0 -1.745645 0.384597 1.994802 35 1 0 -0.130080 -2.139246 -1.654263 36 1 0 -1.793350 -2.675682 -1.338403 37 1 0 -0.428812 -3.517841 -0.577743 38 1 0 -0.977568 1.215235 -1.288421 39 1 0 -2.687398 0.059872 -2.521819 40 1 0 -5.989043 -1.241728 0.934587 41 1 0 -5.094241 -0.222227 -3.148211 42 1 0 -3.669077 2.037326 2.221154 43 1 0 3.088561 -1.220995 3.241333 44 1 0 -2.892216 4.325258 -1.171747 45 1 0 5.134695 -1.033838 2.238131 46 1 0 3.046365 -0.042574 -1.385038 47 1 0 7.259800 -0.323028 1.220627 48 1 0 5.191815 0.664161 -2.424788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449750 0.000000 3 F 8.762780 4.686072 0.000000 4 O 4.552218 4.266656 6.300792 0.000000 5 N 4.998713 3.454319 6.051572 2.946313 0.000000 6 N 2.562295 5.328941 8.684830 3.058483 4.809212 7 N 5.875084 4.584330 6.346492 2.791027 1.350654 8 N 7.092680 4.621818 5.844692 4.736297 2.188441 9 N 9.346790 12.803448 15.672226 9.412497 11.061099 10 C 3.817844 2.889305 5.669132 1.408209 2.451616 11 C 2.841048 3.113467 6.370381 2.395021 3.813778 12 C 3.594756 2.911635 6.361357 2.407946 1.444323 13 C 4.995634 2.372572 4.137519 2.423181 2.826869 14 C 3.952370 4.129122 6.394931 2.823235 4.996367 15 C 1.750014 4.154972 7.830618 2.986046 4.289755 16 C 5.229899 1.354393 3.594393 3.737149 3.324410 17 C 6.229973 3.618852 3.615535 2.750676 3.597161 18 C 2.537444 6.247870 9.940308 4.300214 5.625526 19 C 6.547663 2.338995 2.347469 4.868429 4.350756 20 C 7.388855 4.115605 2.358204 4.139398 4.565203 21 C 5.880482 3.494207 5.730523 4.168133 1.341331 22 C 1.713245 6.005384 10.137009 5.044532 5.802282 23 C 7.499487 3.596131 1.341951 4.996555 4.857516 24 C 3.976784 7.614435 11.074616 5.077617 6.584634 25 C 7.019140 5.107578 6.190722 3.989456 2.087003 26 C 4.705463 8.718023 12.390120 6.453231 7.737434 27 C 4.965797 8.014456 10.979082 4.773529 6.635648 28 C 6.079606 9.984683 13.477016 7.366483 8.753846 29 C 6.284875 9.374270 12.186196 5.943183 7.793213 30 C 6.760912 10.282464 13.387271 7.150389 8.781309 31 C 8.185870 11.668220 14.634025 8.373588 10.019224 32 H 2.798459 2.371078 6.083944 3.310070 4.053391 33 H 3.250945 3.881618 7.411984 2.561601 2.075276 34 H 3.284235 2.289570 6.386574 3.355851 2.058565 35 H 4.397626 4.973444 6.941421 2.525616 5.177050 36 H 4.823148 3.943838 5.462275 3.115048 5.120852 37 H 3.893182 4.652462 7.089700 3.850028 5.910950 38 H 5.149739 4.564505 6.345405 0.976536 2.468086 39 H 6.423678 4.494783 4.502165 2.329833 3.843620 40 H 6.965182 2.577860 2.610797 5.841187 5.037760 41 H 8.341846 5.199958 2.600250 4.761890 5.379745 42 H 5.772756 3.066619 5.747585 4.831994 2.128981 43 H 2.450480 6.815094 11.098703 6.078121 6.605124 44 H 7.962806 6.108956 6.626908 4.582526 3.128128 45 H 4.438883 8.707613 12.647352 6.961884 8.000253 46 H 4.889541 7.377945 10.040764 3.832640 5.952913 47 H 6.784796 10.853592 14.480274 8.411398 9.675100 48 H 7.108400 9.841058 12.286971 6.096863 8.086799 6 7 8 9 10 6 N 0.000000 7 N 5.110701 0.000000 8 N 6.974836 2.255870 0.000000 9 N 7.601886 10.680520 12.792644 0.000000 10 C 3.186376 2.945877 4.381577 10.295313 0.000000 11 C 2.482596 4.440174 5.823489 10.022041 1.556673 12 C 3.557277 2.418692 3.596487 10.356413 1.549700 13 C 4.628466 3.311768 4.122557 11.724103 1.531747 14 C 3.005642 5.364307 6.863949 10.068832 2.546173 15 C 1.296833 4.891878 6.459639 8.860338 2.528327 16 C 5.497833 4.145898 4.284348 12.848155 2.570580 17 C 5.438703 3.601359 4.426114 12.079335 2.544258 18 C 1.375514 5.975729 7.781578 6.859526 4.377998 19 C 6.829312 5.037468 4.732905 14.137594 3.860946 20 C 6.781092 4.587558 4.861468 13.430053 3.839363 21 C 6.052599 2.199257 1.323278 12.327934 3.505731 22 C 2.314427 6.419229 7.934483 7.769521 4.751347 23 C 7.358988 5.198212 4.985681 14.378745 4.327195 24 C 2.448082 6.695738 8.660484 5.392019 5.477323 25 C 6.424050 1.323672 1.353375 11.803416 4.038745 26 C 3.733682 7.899745 9.784576 4.832203 6.776203 27 C 2.825936 6.470678 8.604199 4.833609 5.517004 28 C 4.868768 8.756245 10.723283 3.509514 7.868751 29 C 4.210021 7.486788 9.654062 3.510850 6.809570 30 C 5.062121 8.574468 10.666392 2.592256 7.886241 31 C 6.456906 9.706297 11.815457 1.163310 9.201820 32 H 3.327792 4.926745 5.930295 10.928885 2.141694 33 H 2.981064 2.715326 4.210313 9.383279 2.164182 34 H 4.002605 3.298402 3.918113 11.014858 2.202735 35 H 2.761520 5.289175 7.048935 9.264390 2.816809 36 H 4.038850 5.458164 6.746827 11.018250 2.762008 37 H 3.255522 6.374542 7.828849 10.143861 3.496917 38 H 3.746552 1.949948 4.038518 9.594108 1.929481 39 H 5.195735 3.510827 4.766150 11.352435 2.706506 40 H 7.573853 5.859435 5.256653 14.995470 4.724815 41 H 7.517632 5.180973 5.470826 13.819450 4.711036 42 H 6.387402 3.226967 2.153225 12.939337 3.905203 43 H 3.358046 7.254076 8.673412 7.739880 5.764701 44 H 7.138337 2.102537 2.148975 11.992376 4.873275 45 H 4.092706 8.327695 10.063880 5.636378 7.079768 46 H 2.448818 5.697737 7.885528 5.655601 4.721056 47 H 5.836091 9.720519 11.629160 3.489117 8.855941 48 H 4.844104 7.609376 9.826699 3.491537 7.132077 11 12 13 14 15 11 C 0.000000 12 C 2.547033 0.000000 13 C 2.519722 2.521251 0.000000 14 C 1.529680 3.904413 3.064527 0.000000 15 C 1.502534 2.886581 3.852710 2.488745 0.000000 16 C 3.165654 3.069313 1.395114 3.839789 4.484735 17 C 3.555486 3.639173 1.395835 3.605930 4.887407 18 C 3.664475 4.389063 5.857271 4.277925 2.217012 19 C 4.446543 4.371324 2.449669 4.862387 5.826284 20 C 4.735376 4.796108 2.440002 4.671632 6.148010 21 C 4.801237 2.524273 3.399181 5.990486 5.394754 22 C 3.912907 4.494830 6.150546 4.781155 2.437366 23 C 5.072296 5.065894 2.795580 5.187955 6.518956 24 C 4.922752 5.507376 6.977017 5.317722 3.577230 25 C 5.569665 3.464568 4.004566 6.468609 6.134692 26 C 6.152834 6.663813 8.283698 6.581571 4.721969 27 C 5.196145 5.733890 6.961785 5.365270 4.112857 28 C 7.342171 7.786655 9.376369 7.653939 5.969573 29 C 6.557542 7.004339 8.226368 6.631689 5.498445 30 C 7.519142 7.938052 9.354389 7.678828 6.297105 31 C 8.892412 9.259494 10.647740 8.982268 7.707602 32 H 1.095046 2.810649 2.633813 2.156248 2.114492 33 H 2.845473 1.092554 3.455203 4.183000 2.614557 34 H 2.743405 1.088864 2.863954 4.219244 3.064700 35 H 2.162484 4.181077 3.527924 1.090928 2.736371 36 H 2.169442 4.236366 2.691294 1.093220 3.441731 37 H 2.165446 4.704470 4.010201 1.093115 2.733987 38 H 3.224528 2.416161 2.706078 3.780901 3.728735 39 H 3.736811 3.884604 2.130156 3.600183 4.902601 40 H 5.164524 5.049688 3.426871 5.650897 6.477123 41 H 5.617387 5.709738 3.426456 5.372814 7.003131 42 H 4.964644 2.862958 3.706537 6.236180 5.558696 43 H 4.949958 5.355785 7.149117 5.830939 3.498470 44 H 6.419764 4.447289 4.796999 7.182516 6.979173 45 H 6.339394 6.856984 8.567343 6.880939 4.849525 46 H 4.539981 5.114323 6.099308 4.615195 3.703744 47 H 8.284561 8.701616 10.369786 8.625909 6.868578 48 H 7.022308 7.428644 8.464679 6.967817 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614875 6.749463 0.000000 19 C 1.385702 2.785895 7.978145 0.000000 20 C 2.761445 1.391850 8.094014 2.428117 0.000000 21 C 3.427859 4.097014 6.825500 4.138107 4.716632 22 C 6.641978 7.240466 1.373270 8.004009 8.519699 23 C 2.370549 2.387953 8.610342 1.388807 1.387901 24 C 7.873792 7.706656 1.467801 9.226041 9.082672 25 C 4.592107 4.089848 7.271765 5.188871 4.737325 26 C 9.100417 9.074030 2.508460 10.467567 10.446778 27 C 8.042873 7.454753 2.477650 9.341597 8.830618 28 C 10.285186 10.053360 3.777617 11.642473 11.436579 29 C 9.358287 8.612841 3.757656 10.636959 9.974689 30 C 10.404359 9.850922 4.267311 11.723139 11.226530 31 C 11.743518 11.059564 5.696229 13.045545 12.422494 32 H 2.754744 3.846898 4.315882 3.985660 4.819166 33 H 4.122961 4.469658 3.595957 5.447345 5.720118 34 H 2.911653 4.166726 4.690811 4.193615 5.162709 35 H 4.562678 3.810202 4.071651 5.585344 4.972127 36 H 3.379814 2.976990 5.339499 4.165385 3.831299 37 H 4.564295 4.609427 4.327042 5.531784 5.566521 38 H 3.982951 2.873795 4.853392 5.031591 4.185741 39 H 3.354197 1.084388 6.521969 3.870218 2.150118 40 H 2.154427 3.869676 8.645577 1.083827 3.414259 41 H 3.845930 2.167157 8.856063 3.403838 1.084584 42 H 3.333661 4.594477 7.091753 3.969125 5.093733 43 H 7.559932 8.276339 2.219055 8.913467 9.544051 44 H 5.473150 4.615285 7.990320 5.948667 5.149111 45 H 9.241399 9.482852 2.740997 10.613375 10.831678 46 H 7.261789 6.480029 2.663703 8.514796 7.844574 47 H 11.227871 11.091447 4.656130 12.594735 12.473850 48 H 9.684487 8.681263 4.627464 10.905006 10.006200 21 22 23 24 25 21 C 0.000000 22 C 6.842842 0.000000 23 C 4.712061 8.829536 0.000000 24 C 7.839855 2.537071 9.741521 0.000000 25 C 2.088526 7.646118 5.229603 7.986350 0.000000 26 C 8.939321 3.032448 11.055531 1.403269 9.158988 27 C 7.953586 3.767311 9.664023 1.403349 7.743781 28 C 9.981675 4.413839 12.143806 2.424843 9.988764 29 C 9.106177 4.950754 10.886174 2.425338 8.703919 30 C 10.059941 5.213952 12.070546 2.799765 9.784708 31 C 11.292896 6.619206 13.329873 4.228711 10.867405 32 H 4.795543 4.234887 4.849385 5.688824 5.923126 33 H 3.249899 3.770152 6.103260 4.606450 3.888848 34 H 2.647199 4.478410 5.146646 5.954878 4.132122 35 H 6.301354 4.867803 5.729052 4.859808 6.449896 36 H 5.962710 5.803592 4.329479 6.373718 6.413169 37 H 6.875212 4.699937 5.951130 5.374612 7.496078 38 H 3.674283 5.579249 5.081152 5.525912 3.134634 39 H 4.565082 7.204192 3.375933 7.306897 4.120072 40 H 4.623953 8.522382 2.163738 9.958500 5.918880 41 H 5.530805 9.387040 2.146141 9.745132 5.218730 42 H 1.080784 6.907184 4.801339 8.224866 3.148450 43 H 7.572791 1.081137 9.801664 2.946186 8.439560 44 H 3.133657 8.477922 5.777739 8.568227 1.081139 45 H 9.124878 2.742002 11.319688 2.164045 9.569388 46 H 7.291505 4.025867 8.741317 2.147405 6.971956 47 H 10.867509 5.080316 13.144899 3.409921 10.934005 48 H 9.404021 5.892103 11.020726 3.410620 8.771182 26 27 28 29 30 26 C 0.000000 27 C 2.417658 0.000000 28 C 1.385782 2.792018 0.000000 29 C 2.792191 1.386380 2.429885 0.000000 30 C 2.411976 2.411703 1.403100 1.402208 0.000000 31 C 3.717616 3.718340 2.451805 2.452317 1.428946 32 H 6.811449 6.131358 8.076825 7.509698 8.385242 33 H 5.713104 4.873852 6.801728 6.111369 6.975674 34 H 7.000961 6.394862 8.217640 7.706249 8.531576 35 H 6.181481 4.657451 7.119096 5.837719 6.974739 36 H 7.658888 6.337365 8.712410 7.570833 8.677107 37 H 6.512630 5.579645 7.609831 6.824102 7.748846 38 H 6.866712 5.143545 7.709649 6.216987 7.430104 39 H 8.701445 6.875632 9.571646 7.939847 9.236329 40 H 11.143465 10.181203 12.367757 11.504534 12.536597 41 H 11.132125 9.361609 12.046497 10.424075 11.727610 42 H 9.259504 8.500131 10.384338 9.711116 10.592434 43 H 2.930693 4.310039 4.262442 5.311563 5.294258 44 H 9.743410 8.175122 10.464705 9.016226 10.134312 45 H 1.085438 3.406484 2.134099 3.877491 3.390711 46 H 3.395817 1.084813 3.876723 2.150311 3.400017 47 H 2.149955 3.877250 1.085266 3.411772 2.158956 48 H 3.877522 2.150791 3.411878 1.085355 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784168 0.000000 33 H 8.289076 3.308174 0.000000 34 H 9.893546 2.581736 1.778914 0.000000 35 H 8.214482 3.061766 4.276257 4.721812 0.000000 36 H 9.952079 2.503468 4.739551 4.525245 1.775950 37 H 9.055486 2.485890 4.903272 4.856034 1.774446 38 H 8.593615 4.033017 2.558956 3.472672 3.479170 39 H 10.375950 4.297657 4.507120 4.625172 3.482621 40 H 13.885940 4.520479 6.126579 4.666414 6.468009 41 H 12.858006 5.795985 6.572175 6.167002 5.527182 42 H 11.873535 4.722384 3.645250 2.546044 6.707243 43 H 6.628720 5.174045 4.587260 5.244169 5.930404 44 H 11.122224 6.856494 4.778217 5.183672 7.046420 45 H 4.583726 6.844842 5.933917 7.029242 6.640069 46 H 4.599549 5.557040 4.369253 5.879553 3.815537 47 H 2.672357 8.959024 7.700882 9.066317 8.134738 48 H 2.673254 8.037765 6.593622 8.230388 6.064270 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975832 4.817490 0.000000 39 H 3.111761 4.656251 2.404091 0.000000 40 H 4.982625 6.195483 6.007771 4.953965 0.000000 41 H 4.493410 6.263754 4.740476 2.502967 4.302242 42 H 6.196874 7.013774 4.498574 5.231617 4.217782 43 H 6.850047 5.677390 6.556470 8.259313 9.366131 44 H 7.088614 8.242294 3.654002 4.478634 6.709569 45 H 7.967750 6.712081 7.406393 9.221630 11.201786 46 H 5.509834 4.980569 4.217044 5.846264 9.405171 47 H 9.697583 8.517964 8.747331 10.634813 13.283737 48 H 7.818396 7.245148 6.297325 7.902947 11.829176 41 42 43 44 45 41 H 0.000000 42 H 5.997228 0.000000 43 H 10.429864 7.571202 0.000000 44 H 5.425398 4.165324 9.273936 0.000000 45 H 11.588897 9.324095 2.286505 10.236135 0.000000 46 H 8.331298 7.901124 4.774281 7.374971 4.297799 47 H 13.104168 11.225537 4.721105 11.418994 2.461023 48 H 10.349492 10.098801 6.331068 8.962438 4.962789 46 47 48 46 H 0.000000 47 H 4.961972 0.000000 48 H 2.486667 4.305827 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865396 0.0629606 0.0602747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2627567715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2084526082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000001200 -0.000002692 -0.000001094 2 9 0.000000601 -0.000000875 0.000001078 3 9 0.000001994 0.000001103 0.000002559 4 8 -0.000001445 0.000000810 0.000001908 5 7 0.000004600 -0.000002169 0.000001368 6 7 0.000001444 -0.000000831 -0.000002917 7 7 -0.000001510 -0.000000631 0.000001317 8 7 -0.000002283 -0.000002601 0.000001769 9 7 0.000001080 0.000001270 -0.000002826 10 6 0.000001600 0.000000931 -0.000001594 11 6 -0.000001144 -0.000000833 0.000000533 12 6 -0.000001548 -0.000000176 0.000001663 13 6 0.000000716 0.000000239 0.000001774 14 6 0.000000099 0.000000606 -0.000001708 15 6 -0.000000769 0.000000365 0.000000652 16 6 -0.000001807 -0.000000037 -0.000000066 17 6 -0.000001159 0.000000696 0.000000440 18 6 -0.000000503 -0.000001646 -0.000001870 19 6 0.000003070 -0.000000031 0.000003475 20 6 0.000000687 0.000001645 0.000001479 21 6 -0.000001437 0.000002297 0.000002877 22 6 0.000000707 0.000000268 -0.000001140 23 6 -0.000004566 0.000000467 -0.000000643 24 6 0.000000461 0.000000007 -0.000000709 25 6 0.000001625 0.000002760 0.000004158 26 6 0.000000334 -0.000001346 -0.000000924 27 6 0.000000191 0.000000665 -0.000002834 28 6 0.000001535 -0.000000645 -0.000001114 29 6 -0.000001457 0.000000715 -0.000002278 30 6 0.000000165 0.000000510 -0.000002172 31 6 -0.000002926 -0.000000927 -0.000001003 32 1 0.000000672 -0.000000483 -0.000001307 33 1 0.000000282 -0.000000814 0.000000322 34 1 0.000001463 -0.000000448 0.000001142 35 1 -0.000000522 0.000000645 -0.000001171 36 1 -0.000000319 0.000000924 -0.000000405 37 1 -0.000000446 0.000000567 -0.000001072 38 1 -0.000000854 -0.000000159 0.000000825 39 1 -0.000000783 0.000001346 0.000000646 40 1 -0.000000399 -0.000000281 0.000000932 41 1 -0.000001115 0.000001646 0.000001294 42 1 0.000001717 -0.000001066 0.000002080 43 1 0.000000687 -0.000001797 -0.000001283 44 1 0.000000059 0.000000402 0.000002879 45 1 0.000000719 -0.000001009 -0.000002630 46 1 -0.000000303 0.000000470 -0.000000586 47 1 0.000000267 -0.000000821 -0.000002593 48 1 -0.000000679 0.000000961 -0.000001229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004600 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002593 RMS 0.000000533 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= -5.23D-10 DEPred=-5.82D-10 R= 8.98D-01 Trust test= 8.98D-01 RLast= 4.12D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00284 0.00375 0.00562 0.00686 Eigenvalues --- 0.00905 0.01018 0.01235 0.01364 0.01513 Eigenvalues --- 0.01807 0.01814 0.01869 0.02043 0.02048 Eigenvalues --- 0.02060 0.02121 0.02129 0.02165 0.02168 Eigenvalues --- 0.02176 0.02181 0.02197 0.02201 0.02201 Eigenvalues --- 0.02223 0.02238 0.02244 0.02253 0.02265 Eigenvalues --- 0.02435 0.02480 0.02511 0.02769 0.03882 Eigenvalues --- 0.04328 0.04882 0.05290 0.05376 0.05652 Eigenvalues --- 0.05659 0.05696 0.05900 0.06571 0.06689 Eigenvalues --- 0.07367 0.07947 0.08433 0.09198 0.12789 Eigenvalues --- 0.14846 0.15671 0.15925 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16061 0.16132 0.16405 0.16532 0.17017 Eigenvalues --- 0.17442 0.19335 0.20578 0.21978 0.22232 Eigenvalues --- 0.22665 0.22748 0.23451 0.23897 0.24192 Eigenvalues --- 0.24492 0.24803 0.24870 0.24972 0.25009 Eigenvalues --- 0.25195 0.25268 0.25883 0.26347 0.27411 Eigenvalues --- 0.27710 0.28767 0.29537 0.30890 0.31766 Eigenvalues --- 0.32580 0.33099 0.34232 0.34393 0.34453 Eigenvalues --- 0.34463 0.34589 0.34696 0.34826 0.35341 Eigenvalues --- 0.35343 0.35402 0.35437 0.35492 0.35509 Eigenvalues --- 0.35568 0.35890 0.35926 0.36038 0.36180 Eigenvalues --- 0.36922 0.41305 0.41555 0.42283 0.42819 Eigenvalues --- 0.43918 0.44283 0.44949 0.45529 0.46107 Eigenvalues --- 0.46534 0.46758 0.47395 0.47476 0.48285 Eigenvalues --- 0.48329 0.48877 0.49198 0.49580 0.52099 Eigenvalues --- 0.52955 0.53826 0.56102 0.57152 0.60796 Eigenvalues --- 0.63435 0.65607 1.26881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.71036817D-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= 1.30280315D-03 Quartic linear search produced a step of -0.13527. Iteration 1 RMS(Cart)= 0.00004817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30705 -0.00000 0.00000 -0.00001 -0.00001 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53592 -0.00000 -0.00000 -0.00000 -0.00000 2.53592 R5 2.66113 -0.00000 -0.00000 -0.00000 -0.00000 2.66113 R6 1.84539 -0.00000 -0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72938 -0.00000 -0.00000 -0.00000 -0.00000 2.72937 R9 2.53475 0.00000 -0.00000 0.00000 0.00000 2.53475 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94168 0.00000 0.00000 -0.00000 -0.00000 2.94168 R17 2.92851 0.00000 -0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 -0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63639 R25 2.63775 0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61860 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63022 -0.00000 -0.00000 0.00000 0.00000 2.63022 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 -0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 -0.00000 0.00000 0.00000 2.77374 R34 2.62446 0.00000 -0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65180 R41 2.65194 0.00000 -0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65147 0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 0.00000 0.00000 2.05102 R51 2.70032 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 -0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91225 -0.00000 -0.00000 -0.00000 -0.00000 1.91225 A5 2.26763 -0.00000 0.00000 -0.00001 -0.00001 2.26763 A6 1.95624 -0.00000 -0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87897 0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90062 -0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 -0.00000 -0.00000 -0.00000 1.93644 A12 1.92260 0.00000 0.00000 0.00000 0.00001 1.92261 A13 1.90839 -0.00000 -0.00000 0.00000 -0.00000 1.90839 A14 1.91654 0.00000 0.00000 -0.00000 -0.00000 1.91653 A15 1.94027 -0.00000 -0.00000 0.00000 0.00000 1.94028 A16 1.94539 0.00000 -0.00000 0.00001 0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 0.00000 0.00000 -0.00000 -0.00000 1.90862 A20 1.88414 0.00000 0.00000 -0.00000 -0.00000 1.88414 A21 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 -0.00000 0.00000 0.00000 1.90225 A23 1.88296 0.00000 0.00000 -0.00000 0.00000 1.88296 A24 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95497 A26 1.90713 -0.00000 -0.00000 0.00000 0.00000 1.90713 A27 2.14328 0.00000 0.00000 -0.00000 -0.00000 2.14328 A28 2.10539 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 -0.00000 0.00000 0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.92322 -0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89894 0.00000 -0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 -0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 -0.00000 0.00000 0.00000 1.89430 A36 1.98362 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12138 -0.00000 -0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 0.00000 -0.00001 -0.00000 2.17810 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04571 -0.00000 -0.00000 0.00000 0.00000 2.04571 A41 2.15559 0.00000 0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 0.00000 -0.00000 0.00000 0.00000 2.13202 A43 2.05653 0.00000 0.00000 -0.00000 0.00000 2.05653 A44 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A45 2.00189 0.00000 0.00000 0.00000 0.00000 2.00189 A46 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A47 2.20737 -0.00000 -0.00000 -0.00000 -0.00000 2.20737 A48 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 A49 2.11172 0.00000 -0.00000 0.00000 0.00000 2.11173 A50 2.12266 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A53 2.09364 -0.00000 -0.00000 0.00000 0.00000 2.09364 A54 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A55 2.14108 -0.00000 -0.00000 -0.00000 -0.00000 2.14108 A56 2.21474 0.00000 0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 0.00000 0.00000 -0.00000 -0.00000 1.92171 A58 2.10959 -0.00000 0.00000 -0.00000 -0.00000 2.10959 A59 2.25182 0.00000 -0.00000 0.00000 0.00000 2.25182 A60 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 A61 2.08559 0.00000 -0.00000 0.00000 0.00000 2.08559 A62 2.12864 -0.00000 -0.00000 0.00000 -0.00000 2.12864 A63 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 -0.00000 -0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 0.00000 -0.00000 0.00000 0.00000 2.00438 A67 2.12231 -0.00000 0.00000 -0.00001 -0.00000 2.12230 A68 2.15648 0.00000 -0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 -0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 -0.00000 0.00000 0.00000 2.09917 A71 2.07593 0.00000 0.00000 -0.00000 -0.00000 2.07593 A72 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A74 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A75 2.08970 -0.00000 -0.00000 -0.00000 -0.00000 2.08970 A76 2.10216 0.00000 -0.00000 0.00000 0.00000 2.10216 A77 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A78 2.08967 -0.00000 -0.00000 -0.00000 -0.00000 2.08967 A79 2.10253 0.00000 0.00000 -0.00000 0.00000 2.10253 A80 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A81 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A83 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14107 -0.00000 0.00000 -0.00001 -0.00001 3.14107 D1 0.00519 0.00000 0.00000 0.00002 0.00003 0.00522 D2 -3.12389 0.00000 0.00000 -0.00000 0.00000 -3.12389 D3 -0.00454 -0.00000 -0.00000 -0.00002 -0.00002 -0.00457 D4 3.12555 -0.00000 -0.00000 0.00000 -0.00000 3.12555 D5 -2.84878 -0.00000 0.00000 -0.00003 -0.00003 -2.84881 D6 -0.76451 -0.00000 0.00000 -0.00003 -0.00003 -0.76454 D7 1.34685 -0.00000 0.00000 -0.00003 -0.00003 1.34682 D8 3.00476 0.00000 0.00001 -0.00003 -0.00003 3.00474 D9 0.01407 0.00000 0.00000 0.00001 0.00001 0.01407 D10 -1.01428 0.00000 -0.00000 0.00001 0.00001 -1.01427 D11 1.06400 -0.00000 -0.00000 0.00001 0.00001 1.06401 D12 3.13296 -0.00000 -0.00000 0.00001 0.00001 3.13297 D13 1.94154 -0.00000 0.00000 -0.00004 -0.00003 1.94151 D14 -2.26336 -0.00000 0.00000 -0.00004 -0.00004 -2.26340 D15 -0.19440 -0.00000 0.00000 -0.00004 -0.00003 -0.19443 D16 -0.02143 0.00000 0.00000 0.00001 0.00001 -0.02142 D17 3.12756 -0.00000 -0.00000 0.00000 0.00000 3.12756 D18 -2.99212 0.00000 -0.00000 0.00006 0.00005 -2.99207 D19 0.15687 0.00000 -0.00001 0.00005 0.00004 0.15691 D20 -0.00425 -0.00000 -0.00000 -0.00002 -0.00002 -0.00427 D21 3.12436 -0.00000 -0.00000 0.00001 0.00000 3.12436 D22 0.00063 -0.00000 -0.00000 0.00000 0.00000 0.00063 D23 -3.12701 0.00000 0.00000 0.00000 0.00000 -3.12700 D24 -0.00257 -0.00000 -0.00000 -0.00002 -0.00003 -0.00260 D25 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D26 0.01833 -0.00000 -0.00000 -0.00002 -0.00003 0.01830 D27 -3.13105 -0.00000 0.00000 -0.00002 -0.00002 -3.13107 D28 -0.00971 0.00000 0.00001 0.00003 0.00004 -0.00968 D29 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D30 -0.92722 0.00000 -0.00000 0.00001 0.00001 -0.92721 D31 1.22881 -0.00000 -0.00000 0.00001 0.00001 1.22882 D32 -3.00414 0.00000 -0.00000 0.00001 0.00001 -3.00412 D33 -2.99743 0.00000 -0.00000 0.00001 0.00001 -2.99742 D34 -0.84139 -0.00000 -0.00000 0.00001 0.00001 -0.84139 D35 1.20884 0.00000 -0.00000 0.00001 0.00001 1.20885 D36 1.17808 -0.00000 -0.00000 0.00001 0.00000 1.17809 D37 -2.94906 -0.00000 -0.00000 0.00001 0.00001 -2.94906 D38 -0.89883 -0.00000 -0.00000 0.00001 0.00001 -0.89882 D39 1.24029 -0.00000 -0.00000 0.00002 0.00001 1.24031 D40 -0.84058 -0.00000 -0.00000 0.00002 0.00002 -0.84056 D41 -2.95022 -0.00000 -0.00000 0.00002 0.00002 -2.95020 D42 -2.98600 0.00000 -0.00000 0.00002 0.00002 -2.98598 D43 1.21632 0.00000 -0.00000 0.00002 0.00002 1.21634 D44 -0.89332 0.00000 -0.00000 0.00002 0.00002 -0.89330 D45 -0.88322 0.00000 -0.00000 0.00002 0.00002 -0.88320 D46 -2.96409 0.00000 -0.00000 0.00002 0.00002 -2.96407 D47 1.20945 0.00000 -0.00000 0.00002 0.00002 1.20948 D48 -3.05107 0.00000 0.00000 0.00001 0.00001 -3.05106 D49 0.08112 0.00000 0.00000 0.00001 0.00001 0.08113 D50 1.16223 0.00000 0.00000 0.00001 0.00001 1.16224 D51 -1.98876 0.00000 0.00000 0.00001 0.00001 -1.98875 D52 -0.94913 -0.00000 0.00000 0.00000 0.00000 -0.94912 D53 2.18307 -0.00000 0.00000 0.00000 0.00000 2.18307 D54 1.11615 0.00000 -0.00000 0.00002 0.00001 1.11616 D55 -0.98185 0.00000 -0.00000 0.00001 0.00001 -0.98184 D56 -3.07525 0.00000 -0.00000 0.00002 0.00001 -3.07524 D57 -1.05123 -0.00000 -0.00000 0.00001 0.00001 -1.05122 D58 3.13396 -0.00000 0.00000 0.00001 0.00001 3.13396 D59 1.04056 -0.00000 -0.00000 0.00001 0.00001 1.04057 D60 -3.12095 0.00000 -0.00000 0.00002 0.00001 -3.12094 D61 1.06423 -0.00000 -0.00000 0.00001 0.00001 1.06425 D62 -1.02916 0.00000 -0.00000 0.00002 0.00002 -1.02915 D63 1.88282 0.00000 -0.00000 0.00001 0.00000 1.88283 D64 -1.24481 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-3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D83 3.13561 -0.00000 0.00000 -0.00000 -0.00000 3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00328 0.00000 0.00000 0.00001 0.00002 0.00330 D86 -3.12561 -0.00000 0.00000 -0.00001 -0.00001 -3.12562 D87 3.12967 0.00000 0.00000 0.00001 0.00001 3.12968 D88 0.00077 -0.00000 0.00000 -0.00001 -0.00001 0.00077 D89 -2.96251 -0.00000 0.00002 -0.00007 -0.00005 -2.96256 D90 0.18151 -0.00000 0.00002 -0.00008 -0.00005 0.18145 D91 0.19485 0.00000 0.00003 -0.00008 -0.00005 0.19480 D92 -2.94432 0.00000 0.00003 -0.00008 -0.00005 -2.94437 D93 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00076 D95 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 -0.00000 -0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00269 0.00000 0.00000 -0.00000 0.00000 -0.00269 D99 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D102 0.02425 -0.00000 0.00000 -0.00001 -0.00001 0.02424 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 0.00000 0.00000 -0.00001 -0.00001 -3.11977 D105 3.13241 0.00000 -0.00000 0.00000 0.00000 3.13241 D106 -0.00571 0.00000 -0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 -0.00000 -0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 -0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 -0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 -0.00000 -0.00000 0.00001 0.00001 3.12405 D112 -0.01105 0.00000 -0.00000 0.00000 0.00000 -0.01105 D113 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 -0.00000 0.00000 -0.00000 -0.00149 D118 -3.14025 0.00000 0.00000 -0.00000 -0.00000 -3.14025 D119 3.13365 -0.00000 -0.00000 0.00000 0.00000 3.13365 D120 -0.00511 0.00000 -0.00000 0.00000 0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.691321D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755624 -1.648278 2.625163 2 9 0 -3.559679 -0.992444 1.760097 3 9 0 -6.957385 -0.900028 -1.465785 4 8 0 -0.770170 0.263932 -1.213873 5 7 0 -2.124513 1.985142 0.756906 6 7 0 1.552741 -1.074011 0.258694 7 7 0 -1.844925 2.693571 -0.358542 8 7 0 -3.711952 3.486121 0.628896 9 7 0 8.602547 0.953282 -1.736044 10 6 0 -1.495267 -0.220746 -0.108262 11 6 0 -0.875468 -1.589179 0.299738 12 6 0 -1.368567 0.791847 1.058004 13 6 0 -2.971501 -0.418810 -0.465682 14 6 0 -0.802970 -2.541099 -0.895467 15 6 0 0.485715 -1.415563 0.911825 16 6 0 -3.933507 -0.789592 0.474219 17 6 0 -3.419616 -0.220227 -1.772630 18 6 0 2.651064 -0.970564 1.080291 19 6 0 -5.275011 -0.957496 0.170345 20 6 0 -4.755554 -0.378285 -2.129750 21 6 0 -3.244944 2.459722 1.321337 22 6 0 2.405821 -1.244701 2.403384 23 6 0 -5.663441 -0.744424 -1.145904 24 6 0 3.937288 -0.573023 0.495456 25 6 0 -2.825400 3.582301 -0.389140 26 6 0 5.135049 -0.651187 1.222384 27 6 0 3.973671 -0.098874 -0.824866 28 6 0 6.336377 -0.258318 0.654180 29 6 0 5.169920 0.295186 -1.404306 30 6 0 6.359017 0.218793 -0.665117 31 6 0 7.595620 0.623490 -1.255811 32 1 0 -1.536803 -2.013769 1.062289 33 1 0 -0.315994 1.058735 1.178565 34 1 0 -1.745617 0.384608 1.994814 35 1 0 -0.130051 -2.139210 -1.654275 36 1 0 -1.793327 -2.675639 -1.338436 37 1 0 -0.428803 -3.517811 -0.577767 38 1 0 -0.977601 1.215266 -1.288423 39 1 0 -2.687393 0.059895 -2.521816 40 1 0 -5.989038 -1.241711 0.934589 41 1 0 -5.094237 -0.222204 -3.148207 42 1 0 -3.669098 2.037272 2.221182 43 1 0 3.088568 -1.221003 3.241330 44 1 0 -2.892353 4.325214 -1.171736 45 1 0 5.134689 -1.033748 2.238171 46 1 0 3.046406 -0.042681 -1.385079 47 1 0 7.259802 -0.322964 1.220667 48 1 0 5.191865 0.664032 -2.424829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762777 4.686071 0.000000 4 O 4.552229 4.266654 6.300785 0.000000 5 N 4.998732 3.454289 6.051546 2.946316 0.000000 6 N 2.562294 5.328949 8.684834 3.058506 4.809244 7 N 5.875118 4.584290 6.346431 2.791027 1.350654 8 N 7.092699 4.621725 5.844555 4.736283 2.188443 9 N 9.346788 12.803460 15.672246 9.412528 11.061164 10 C 3.817849 2.889305 5.669130 1.408209 2.451613 11 C 2.841048 3.113476 6.370379 2.395021 3.813776 12 C 3.594773 2.911632 6.361355 2.407945 1.444323 13 C 4.995636 2.372572 4.137517 2.423177 2.826853 14 C 3.952364 4.129140 6.394936 2.823235 4.996366 15 C 1.750011 4.154975 7.830616 2.986057 4.289765 16 C 5.229900 1.354392 3.594392 3.737147 3.324383 17 C 6.229972 3.618853 3.615535 2.750670 3.597151 18 C 2.537443 6.247875 9.940310 4.300233 5.625559 19 C 6.547662 2.338994 2.347468 4.868423 4.350725 20 C 7.388854 4.115606 2.358204 4.139391 4.565188 21 C 5.880492 3.494140 5.730461 4.168128 1.341333 22 C 1.713245 6.005385 10.137006 5.044545 5.802302 23 C 7.499486 3.596132 1.341950 4.996549 4.857491 24 C 3.976784 7.614443 11.074624 5.077643 6.584679 25 C 7.019167 5.107511 6.190617 3.989452 2.087002 26 C 4.705459 8.718021 12.390123 6.453247 7.737451 27 C 4.965801 8.014479 10.979099 4.773571 6.635735 28 C 6.079602 9.984684 13.477023 7.366503 8.753875 29 C 6.284878 9.374292 12.186216 5.943224 7.793302 30 C 6.760911 10.282475 13.387285 7.150418 8.781368 31 C 8.185867 11.668232 14.634041 8.373618 10.019287 32 H 2.798461 2.371090 6.083937 3.310069 4.053388 33 H 3.250989 3.881624 7.411978 2.561590 2.075276 34 H 3.284232 2.289582 6.386592 3.355850 2.058565 35 H 4.397616 4.973466 6.941441 2.525628 5.177060 36 H 4.823146 3.943862 5.462280 3.115035 5.120841 37 H 3.893171 4.652470 7.089694 3.850031 5.910946 38 H 5.149768 4.564491 6.345371 0.976535 2.468094 39 H 6.423677 4.494783 4.502164 2.329827 3.843622 40 H 6.965186 2.577864 2.610793 5.841184 5.037728 41 H 8.341845 5.199960 2.600252 4.761884 5.379735 42 H 5.772750 3.066553 5.747546 4.831989 2.128982 43 H 2.450480 6.815092 11.098699 6.078134 6.605145 44 H 7.962839 6.108883 6.626772 4.582516 3.128126 45 H 4.438876 8.707600 12.647349 6.961891 8.000241 46 H 4.889547 7.377977 10.040787 3.832698 5.953030 47 H 6.784792 10.853588 14.480278 8.411414 9.675113 48 H 7.108405 9.841089 12.286998 6.096913 8.086912 6 7 8 9 10 6 N 0.000000 7 N 5.110752 0.000000 8 N 6.974872 2.255873 0.000000 9 N 7.601886 10.680627 12.792775 0.000000 10 C 3.186388 2.945869 4.381547 10.295332 0.000000 11 C 2.482595 4.440172 5.823457 10.022040 1.556671 12 C 3.557297 2.418692 3.596484 10.356442 1.549701 13 C 4.628474 3.311732 4.122481 11.724123 1.531746 14 C 3.005630 5.364301 6.863908 10.068814 2.546175 15 C 1.296834 4.891901 6.459641 8.860338 2.528330 16 C 5.497841 4.145852 4.284242 12.848172 2.570581 17 C 5.438710 3.601321 4.426037 12.079357 2.544257 18 C 1.375513 5.975788 7.781630 6.859525 4.378007 19 C 6.829318 5.037411 4.732774 14.137610 3.860945 20 C 6.781098 4.587509 4.861364 13.430076 3.839363 21 C 6.052624 2.199258 1.323278 12.328016 3.505714 22 C 2.314428 6.419273 7.934521 7.769518 4.751351 23 C 7.358994 5.198154 4.985552 14.378765 4.327195 24 C 2.448083 6.695815 8.660562 5.392017 5.477337 25 C 6.424098 1.323672 1.353375 11.803553 4.038726 26 C 3.733686 7.899796 9.784630 4.832201 6.776207 27 C 2.825933 6.470801 8.604326 4.833608 5.517033 28 C 4.868772 8.756309 10.723357 3.509512 7.868759 29 C 4.210019 7.486917 9.654203 3.510850 6.809598 30 C 5.062120 8.574566 10.666505 2.592255 7.886257 31 C 6.456905 9.706400 11.815581 1.163310 9.201837 32 H 3.327791 4.926738 5.930252 10.928883 2.141693 33 H 2.981096 2.715330 4.210329 9.383306 2.164181 34 H 4.002605 3.298402 3.918110 11.014863 2.202739 35 H 2.761501 5.289186 7.048917 9.264365 2.816820 36 H 4.038837 5.458137 6.746762 11.018228 2.762004 37 H 3.255509 6.374537 7.828803 10.143843 3.496916 38 H 3.746597 1.949952 4.038511 9.594178 1.929478 39 H 5.195740 3.510805 4.766102 11.352459 2.706505 40 H 7.573862 5.859378 5.256516 14.995487 4.724817 41 H 7.517637 5.180927 5.470731 13.819474 4.711036 42 H 6.387412 3.226967 2.153224 12.939395 3.905188 43 H 3.358048 7.254124 8.673459 7.739879 5.764704 44 H 7.138391 2.102534 2.148976 11.992544 4.873251 45 H 4.092713 8.327714 10.063897 5.636374 7.079762 46 H 2.448810 5.697891 7.885679 5.655601 4.721097 47 H 5.836096 9.720568 11.629218 3.489113 8.855943 48 H 4.844101 7.609532 9.826870 3.491539 7.132113 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.519720 2.521251 0.000000 14 C 1.529681 3.904418 3.064532 0.000000 15 C 1.502535 2.886588 3.852712 2.488744 0.000000 16 C 3.165657 3.069311 1.395116 3.839802 4.484737 17 C 3.555479 3.639174 1.395835 3.605926 4.887406 18 C 3.664474 4.389080 5.857278 4.277914 2.217011 19 C 4.446544 4.371321 2.449668 4.862397 5.826284 20 C 4.735372 4.796110 2.440002 4.671632 6.148010 21 C 4.801217 2.524271 3.399140 5.990465 5.394753 22 C 3.912908 4.494839 6.150547 4.781151 2.437365 23 C 5.072295 5.065894 2.795579 5.187961 6.518957 24 C 4.922753 5.507398 6.977029 5.317709 3.577232 25 C 5.569649 3.464566 4.004509 6.468587 6.134707 26 C 6.152838 6.663812 8.283702 6.581575 4.721972 27 C 5.196142 5.733942 6.961810 5.365235 4.112857 28 C 7.342174 7.786661 9.376377 7.653938 5.969576 29 C 6.557539 7.004389 8.226393 6.631655 5.498445 30 C 7.519141 7.938079 9.354405 7.678810 6.297105 31 C 8.892410 9.259521 10.647757 8.982248 7.707601 32 H 1.095046 2.810659 2.633809 2.156246 2.114491 33 H 2.845486 1.092554 3.455200 4.183008 2.614581 34 H 2.743406 1.088864 2.863968 4.219250 3.064690 35 H 2.162487 4.181086 3.527941 1.090928 2.736366 36 H 2.169441 4.236367 2.691295 1.093220 3.441729 37 H 2.165444 4.704472 4.010198 1.093115 2.733985 38 H 3.224530 2.416166 2.706057 3.780897 3.728759 39 H 3.736802 3.884607 2.130156 3.600171 4.902600 40 H 5.164530 5.049688 3.426872 5.650913 6.477127 41 H 5.617381 5.709740 3.426456 5.372810 7.003130 42 H 4.964621 2.862954 3.706510 6.236158 5.558683 43 H 4.949958 5.355794 7.149118 5.830935 3.498469 44 H 6.419744 4.447285 4.796930 7.182486 6.979190 45 H 6.339401 6.856962 8.567338 6.880958 4.849529 46 H 4.539973 5.114399 6.099342 4.615139 3.703742 47 H 8.284565 8.701610 10.369789 8.625917 6.868581 48 H 7.022303 7.428709 8.464712 6.967772 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374150 0.000000 18 C 6.614881 6.749468 0.000000 19 C 1.385700 2.785895 7.978148 0.000000 20 C 2.761447 1.391850 8.094019 2.428118 0.000000 21 C 3.427794 4.096983 6.825531 4.138035 4.716590 22 C 6.641979 7.240467 1.373270 8.004007 8.519699 23 C 2.370550 2.387952 8.610347 1.388809 1.387900 24 C 7.873802 7.706667 1.467802 9.226049 9.082683 25 C 4.592030 4.089787 7.271826 5.188774 4.737242 26 C 9.100418 9.074037 2.508461 10.467568 10.446785 27 C 8.042896 7.454776 2.477651 9.341617 8.830638 28 C 10.285191 10.053371 3.777618 11.642477 11.436590 29 C 9.358311 8.612865 3.757657 10.636980 9.974712 30 C 10.404373 9.850939 4.267310 11.723151 11.226547 31 C 11.743533 11.059583 5.696228 13.045558 12.422513 32 H 2.754746 3.846888 4.315881 3.985659 4.819157 33 H 4.122962 4.469650 3.595989 5.447343 5.720111 34 H 2.911669 4.166741 4.690805 4.193632 5.162727 35 H 4.562700 3.810216 4.071631 5.585365 4.972144 36 H 3.379831 2.976976 5.339488 4.165400 3.831292 37 H 4.564297 4.609417 4.327032 5.531783 5.566512 38 H 3.982931 2.873766 4.853439 5.031563 4.185709 39 H 3.354199 1.084388 6.521974 3.870217 2.150118 40 H 2.154428 3.869676 8.645583 1.083827 3.414258 41 H 3.845932 2.167157 8.856067 3.403840 1.084584 42 H 3.333609 4.594461 7.091766 3.969071 5.093713 43 H 7.559930 8.276340 2.219058 8.913464 9.544051 44 H 5.473062 4.615205 7.990392 5.948552 5.149001 45 H 9.241391 9.482852 2.740998 10.613368 10.831679 46 H 7.261821 6.480059 2.663703 8.514823 7.844600 47 H 11.227871 11.091455 4.656132 12.594735 12.473858 48 H 9.684519 8.681295 4.627465 10.905034 10.006230 21 22 23 24 25 21 C 0.000000 22 C 6.842859 0.000000 23 C 4.712001 8.829536 0.000000 24 C 7.839903 2.537071 9.741531 0.000000 25 C 2.088523 7.646163 5.229504 7.986437 0.000000 26 C 8.939342 3.032442 11.055536 1.403270 9.159049 27 C 7.953679 3.767316 9.664043 1.403350 7.743918 28 C 9.981711 4.413835 12.143814 2.424842 9.988845 29 C 9.106277 4.950758 10.886196 2.425338 8.704069 30 C 10.060012 5.213950 12.070561 2.799764 9.784828 31 C 11.292974 6.619203 13.329889 4.228708 10.867535 32 H 4.795516 4.234889 4.849381 5.688824 5.923101 33 H 3.249908 3.770182 6.103255 4.606482 3.888856 34 H 2.647197 4.478394 5.146665 5.954876 4.132119 35 H 6.301349 4.867791 5.729073 4.859787 6.449896 36 H 5.962677 5.803589 4.329485 6.373704 6.413123 37 H 6.875184 4.699934 5.951125 5.374600 7.496055 38 H 3.674284 5.579285 5.081120 5.525969 3.134633 39 H 4.565069 7.204193 3.375932 7.306909 4.120036 40 H 4.623877 8.522384 2.163738 9.958510 5.918780 41 H 5.530772 9.387041 2.146141 9.745142 5.218653 42 H 1.080783 6.907183 4.801302 8.224894 3.148447 43 H 7.572812 1.081137 9.801663 2.946188 8.439611 44 H 3.133655 8.477977 5.777614 8.568329 1.081138 45 H 9.124865 2.741991 11.319685 2.164045 9.569413 46 H 7.291625 4.025873 8.741343 2.147405 6.972122 47 H 10.867528 5.080310 13.144904 3.409921 10.934069 48 H 9.404148 5.892108 11.020755 3.410620 8.771365 26 27 28 29 30 26 C 0.000000 27 C 2.417660 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792193 1.386379 2.429888 0.000000 30 C 2.411976 2.411702 1.403101 1.402208 0.000000 31 C 3.717615 3.718337 2.451804 2.452316 1.428945 32 H 6.811452 6.131354 8.076826 7.509694 8.385240 33 H 5.713109 4.873912 6.801738 6.111422 6.975703 34 H 7.000935 6.394890 8.217620 7.706275 8.531579 35 H 6.181477 4.657405 7.119087 5.837676 6.974712 36 H 7.658890 6.337329 8.712407 7.570796 8.677085 37 H 6.512643 5.579602 7.609838 6.824061 7.748828 38 H 6.866753 5.143632 7.709697 6.217073 7.430171 39 H 8.701453 6.875655 9.571658 7.939872 9.236348 40 H 11.143467 10.181225 12.367762 11.504557 12.536611 41 H 11.132133 9.361628 12.046509 10.424097 11.727628 42 H 9.259504 8.500203 10.384351 9.711193 10.592482 43 H 2.930685 4.310049 4.262437 5.311571 5.294259 44 H 9.743489 8.175278 10.464808 9.016400 10.134457 45 H 1.085438 3.406486 2.134098 3.877492 3.390711 46 H 3.395818 1.084812 3.876724 2.150311 3.400016 47 H 2.149956 3.877251 1.085265 3.411774 2.158957 48 H 3.877524 2.150791 3.411881 1.085355 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289104 3.308198 0.000000 34 H 9.893550 2.581747 1.778914 0.000000 35 H 8.214455 3.061765 4.276261 4.721818 0.000000 36 H 9.952055 2.503468 4.739552 4.525256 1.775950 37 H 9.055466 2.485878 4.903284 4.856032 1.774447 38 H 8.593683 4.033016 2.558956 3.472677 3.479180 39 H 10.375971 4.297645 4.507110 4.625184 3.482627 40 H 13.885955 4.520484 6.126582 4.666435 6.468033 41 H 12.858026 5.795974 6.572166 6.167021 5.527196 42 H 11.873589 4.722356 3.645256 2.546039 6.707236 43 H 6.628721 5.174046 4.587291 5.244152 5.930392 44 H 11.122383 6.856464 4.778225 5.183669 7.046413 45 H 4.583724 6.844848 5.933901 7.029194 6.640080 46 H 4.599548 5.557032 4.369338 5.879604 3.815466 47 H 2.672357 8.959028 7.700879 9.066286 8.134738 48 H 2.673254 8.037760 6.593689 8.230430 6.064215 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975807 4.817492 0.000000 39 H 3.111734 4.656236 2.404065 0.000000 40 H 4.982648 6.195488 6.007746 4.953965 0.000000 41 H 4.493397 6.263742 4.740444 2.502967 4.302242 42 H 6.196847 7.013742 4.498575 5.231615 4.217721 43 H 6.850045 5.677387 6.556508 8.259314 9.366131 44 H 7.088553 8.242264 3.653994 4.478579 6.709450 45 H 7.967768 6.712117 7.406417 9.221632 11.201780 46 H 5.509778 4.980498 4.217156 5.846293 9.405200 47 H 9.697589 8.517985 8.747371 10.634823 13.283738 48 H 7.818347 7.245091 6.297427 7.902980 11.829207 41 42 43 44 45 41 H 0.000000 42 H 5.997215 0.000000 43 H 10.429864 7.571202 0.000000 44 H 5.425287 4.165322 9.274001 0.000000 45 H 11.588900 9.324061 2.286483 10.236178 0.000000 46 H 8.331321 7.901222 4.774294 7.375153 4.297800 47 H 13.104179 11.225533 4.721096 11.419081 2.461023 48 H 10.349521 10.098904 6.331079 8.962649 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486667 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865434 0.0629602 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2635392614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2092348702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -0.000003 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1299 815. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2391 718. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000886 -0.000000536 -0.000000024 2 9 0.000000793 -0.000000785 0.000001211 3 9 0.000001151 0.000001123 0.000002201 4 8 -0.000000464 0.000000763 0.000001773 5 7 0.000002979 -0.000001126 0.000001982 6 7 0.000000168 0.000000257 -0.000001949 7 7 -0.000001205 0.000001205 0.000003489 8 7 0.000001432 0.000000566 0.000004284 9 7 0.000000350 0.000000850 -0.000002711 10 6 0.000000629 0.000001160 -0.000001743 11 6 -0.000000357 -0.000001519 0.000000550 12 6 -0.000000786 -0.000000505 0.000001608 13 6 -0.000000194 -0.000000473 0.000002415 14 6 -0.000000191 0.000001114 -0.000001218 15 6 0.000000102 -0.000001223 -0.000001692 16 6 -0.000000541 0.000000181 -0.000000945 17 6 -0.000001052 0.000000758 0.000000615 18 6 0.000000662 -0.000000587 -0.000001042 19 6 0.000001384 0.000000031 0.000002063 20 6 0.000000588 0.000001580 0.000001323 21 6 -0.000002001 -0.000000516 0.000001531 22 6 0.000000558 -0.000001512 -0.000001850 23 6 -0.000003338 0.000000171 0.000000998 24 6 -0.000000070 0.000000003 -0.000001206 25 6 -0.000000359 0.000000020 -0.000000102 26 6 -0.000000204 -0.000001209 -0.000001488 27 6 -0.000000007 0.000000228 -0.000001282 28 6 0.000001387 -0.000000212 -0.000002243 29 6 -0.000000948 0.000000689 -0.000002098 30 6 -0.000000121 0.000000019 -0.000001699 31 6 -0.000001434 -0.000000107 -0.000001216 32 1 0.000000297 -0.000000266 -0.000000944 33 1 0.000000614 -0.000000905 0.000000528 34 1 0.000001384 -0.000000664 0.000001138 35 1 -0.000000572 0.000000686 -0.000001106 36 1 -0.000000485 0.000000817 -0.000000610 37 1 -0.000000292 0.000000326 -0.000001275 38 1 -0.000000481 0.000000060 0.000000824 39 1 -0.000000969 0.000001272 0.000000691 40 1 -0.000000088 -0.000000242 0.000001040 41 1 -0.000001077 0.000001650 0.000001449 42 1 0.000001367 -0.000001497 0.000002141 43 1 0.000000679 -0.000001874 -0.000001496 44 1 -0.000000097 0.000000773 0.000003043 45 1 0.000000746 -0.000001146 -0.000002461 46 1 -0.000000522 0.000000478 -0.000000764 47 1 0.000000274 -0.000000801 -0.000002630 48 1 -0.000000575 0.000000926 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004284 RMS 0.000001276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001697 RMS 0.000000345 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 17 18 DE= -2.31D-10 DEPred=-2.69D-10 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.87D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00286 0.00371 0.00563 0.00602 Eigenvalues --- 0.00839 0.01037 0.01252 0.01386 0.01514 Eigenvalues --- 0.01808 0.01811 0.01867 0.02044 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02171 0.02182 0.02197 0.02201 0.02201 Eigenvalues --- 0.02223 0.02240 0.02244 0.02253 0.02265 Eigenvalues --- 0.02437 0.02488 0.02522 0.02796 0.04046 Eigenvalues --- 0.04846 0.05147 0.05272 0.05636 0.05658 Eigenvalues --- 0.05690 0.05787 0.06232 0.06543 0.06681 Eigenvalues --- 0.07841 0.08002 0.08453 0.09204 0.12728 Eigenvalues --- 0.14863 0.15736 0.15932 0.15973 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16041 0.16133 0.16275 0.16431 0.17237 Eigenvalues --- 0.17297 0.19364 0.20539 0.22001 0.22354 Eigenvalues --- 0.22708 0.23161 0.23384 0.23927 0.24092 Eigenvalues --- 0.24434 0.24651 0.24856 0.24986 0.25002 Eigenvalues --- 0.25202 0.25288 0.25890 0.26242 0.27385 Eigenvalues --- 0.27775 0.28957 0.29584 0.31022 0.31978 Eigenvalues --- 0.32550 0.33373 0.34242 0.34313 0.34453 Eigenvalues --- 0.34473 0.34576 0.34725 0.34840 0.35341 Eigenvalues --- 0.35345 0.35411 0.35422 0.35475 0.35515 Eigenvalues --- 0.35565 0.35889 0.35914 0.36060 0.36289 Eigenvalues --- 0.36875 0.41198 0.41552 0.42295 0.42835 Eigenvalues --- 0.43411 0.44524 0.44878 0.45439 0.46317 Eigenvalues --- 0.46514 0.46872 0.47381 0.47423 0.47718 Eigenvalues --- 0.48405 0.49165 0.49273 0.49981 0.52062 Eigenvalues --- 0.53014 0.53916 0.55863 0.56334 0.60835 Eigenvalues --- 0.63907 0.64805 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.11673359D-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= 1.31862030D-03 Quartic linear search produced a step of -0.14871. Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 -0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53592 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66113 -0.00000 0.00000 -0.00000 -0.00000 2.66113 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53475 0.00000 -0.00000 0.00000 0.00000 2.53475 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 -0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94168 0.00000 0.00000 -0.00000 0.00000 2.94168 R17 2.92851 0.00000 -0.00000 0.00000 0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 -0.00000 -0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63639 -0.00000 -0.00000 0.00000 -0.00000 2.63639 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63022 -0.00000 -0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 -0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 -0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 -0.00000 0.00000 0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 0.00000 -0.00000 0.00000 0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 -0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 -0.00000 0.00000 0.00000 2.09113 A4 1.91225 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26763 0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 -0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 -0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90839 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 -0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88414 0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 0.00000 -0.00000 0.00000 -0.00000 1.90225 A23 1.88296 0.00000 -0.00000 0.00000 0.00000 1.88296 A24 1.89803 -0.00000 0.00000 -0.00001 -0.00000 1.89803 A25 1.95497 0.00000 -0.00000 0.00001 0.00000 1.95497 A26 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A27 2.14328 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 -0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 -0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 -0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 -0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 -0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 -0.00000 0.00000 0.00000 1.89430 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12139 -0.00000 -0.00000 0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04571 A41 2.15559 0.00000 0.00000 0.00000 0.00000 2.15559 A42 2.13202 0.00000 -0.00000 0.00000 0.00000 2.13202 A43 2.05653 0.00000 -0.00000 0.00000 0.00000 2.05654 A44 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A45 2.00189 0.00000 -0.00000 0.00000 0.00000 2.00190 A46 2.07383 0.00000 -0.00000 0.00000 0.00000 2.07383 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04880 0.00000 -0.00000 0.00000 0.00000 2.04880 A49 2.11173 0.00000 -0.00000 0.00000 0.00000 2.11173 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12271 -0.00000 -0.00000 0.00000 0.00000 2.12271 A53 2.09364 -0.00000 -0.00000 -0.00000 -0.00000 2.09364 A54 1.92734 0.00000 -0.00000 0.00000 0.00000 1.92734 A55 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14108 A56 2.21474 0.00000 0.00000 0.00000 0.00000 2.21474 A57 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A58 2.10959 -0.00000 0.00000 -0.00000 -0.00000 2.10959 A59 2.25182 0.00000 -0.00000 0.00000 0.00000 2.25182 A60 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08559 0.00000 -0.00000 0.00000 0.00000 2.08560 A62 2.12864 -0.00000 0.00000 -0.00000 -0.00000 2.12864 A63 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 -0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 0.00000 -0.00000 0.00000 0.00000 2.07609 A66 2.00438 -0.00000 -0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 -0.00000 0.00000 2.12230 A68 2.15648 0.00000 -0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 -0.00000 -0.00000 -0.00000 2.09917 A71 2.07593 -0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A74 2.10248 0.00000 -0.00000 0.00000 0.00000 2.10248 A75 2.08970 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 0.00000 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.037905D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648224 2.625169 2 9 0 -3.559687 -0.992420 1.760100 3 9 0 -6.957377 -0.900054 -1.465799 4 8 0 -0.770170 0.263947 -1.213865 5 7 0 -2.124522 1.985147 0.756921 6 7 0 1.552745 -1.074010 0.258689 7 7 0 -1.844946 2.693584 -0.358525 8 7 0 -3.711981 3.486108 0.628916 9 7 0 8.602565 0.953236 -1.736047 10 6 0 -1.495267 -0.220736 -0.108259 11 6 0 -0.875465 -1.589169 0.299737 12 6 0 -1.368568 0.791856 1.058011 13 6 0 -2.971500 -0.418807 -0.465682 14 6 0 -0.802961 -2.541083 -0.895473 15 6 0 0.485717 -1.415549 0.911823 16 6 0 -3.933510 -0.789583 0.474217 17 6 0 -3.419610 -0.220241 -1.772635 18 6 0 2.651065 -0.970550 1.080289 19 6 0 -5.275011 -0.957497 0.170340 20 6 0 -4.755546 -0.378307 -2.129759 21 6 0 -3.244964 2.459708 1.321349 22 6 0 2.405816 -1.244658 2.403387 23 6 0 -5.663436 -0.744441 -1.145915 24 6 0 3.937292 -0.573021 0.495454 25 6 0 -2.825434 3.582299 -0.389124 26 6 0 5.135055 -0.651213 1.222377 27 6 0 3.973677 -0.098860 -0.824864 28 6 0 6.336387 -0.258355 0.654172 29 6 0 5.169929 0.295189 -1.404306 30 6 0 6.359027 0.218770 -0.665121 31 6 0 7.595633 0.623453 -1.255814 32 1 0 -1.536801 -2.013764 1.062283 33 1 0 -0.315995 1.058748 1.178562 34 1 0 -1.745604 0.384613 1.994825 35 1 0 -0.130037 -2.139192 -1.654276 36 1 0 -1.793316 -2.675619 -1.338447 37 1 0 -0.428798 -3.517796 -0.577773 38 1 0 -0.977617 1.215276 -1.288422 39 1 0 -2.687386 0.059875 -2.521821 40 1 0 -5.989042 -1.241707 0.934581 41 1 0 -5.094224 -0.222240 -3.148220 42 1 0 -3.669109 2.037247 2.221193 43 1 0 3.088559 -1.220943 3.241335 44 1 0 -2.892395 4.325216 -1.171717 45 1 0 5.134693 -1.033788 2.238157 46 1 0 3.046409 -0.042648 -1.385072 47 1 0 7.259814 -0.323021 1.220653 48 1 0 5.191876 0.664044 -2.424825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449750 0.000000 3 F 8.762765 4.686070 0.000000 4 O 4.552209 4.266654 6.300786 0.000000 5 N 4.998694 3.454268 6.051558 2.946319 0.000000 6 N 2.562296 5.328964 8.684831 3.058509 4.809259 7 N 5.875088 4.584270 6.346435 2.791037 1.350654 8 N 7.092660 4.621685 5.844557 4.736287 2.188445 9 N 9.346785 12.803476 15.672253 9.412542 11.061199 10 C 3.817831 2.889307 5.669130 1.408207 2.451615 11 C 2.841048 3.113490 6.370373 2.395019 3.813777 12 C 3.594737 2.911627 6.361365 2.407943 1.444322 13 C 4.995621 2.372572 4.137517 2.423177 2.826858 14 C 3.952377 4.129160 6.394926 2.823232 4.996367 15 C 1.750011 4.154986 7.830611 2.986052 4.289764 16 C 5.229892 1.354393 3.594390 3.737147 3.324377 17 C 6.229955 3.618853 3.615534 2.750672 3.597171 18 C 2.537443 6.247885 9.940306 4.300229 5.625561 19 C 6.547654 2.338994 2.347468 4.868423 4.350725 20 C 7.388839 4.115606 2.358203 4.139393 4.565208 21 C 5.880451 3.494101 5.730463 4.168127 1.341334 22 C 1.713245 6.005387 10.136998 5.044530 5.802280 23 C 7.499476 3.596133 1.341948 4.996551 4.857504 24 C 3.976784 7.614455 11.074623 5.077646 6.584693 25 C 7.019136 5.107479 6.190612 3.989458 2.087005 26 C 4.705458 8.718034 12.390122 6.453253 7.737474 27 C 4.965800 8.014491 10.979100 4.773576 6.635749 28 C 6.079602 9.984699 13.477025 7.366512 8.753904 29 C 6.284876 9.374305 12.186219 5.943233 7.793322 30 C 6.760908 10.282489 13.387288 7.150427 8.781395 31 C 8.185864 11.668246 14.634045 8.373629 10.019318 32 H 2.798466 2.371110 6.083929 3.310067 4.053388 33 H 3.250957 3.881625 7.411984 2.561580 2.075276 34 H 3.284185 2.289588 6.386616 3.355850 2.058566 35 H 4.397623 4.973485 6.941437 2.525630 5.177066 36 H 4.823158 3.943884 5.462268 3.115027 5.120840 37 H 3.893196 4.652488 7.089676 3.850029 5.910945 38 H 5.149750 4.564482 6.345362 0.976535 2.468100 39 H 6.423658 4.494784 4.502163 2.329831 3.843649 40 H 6.965183 2.577866 2.610789 5.841185 5.037724 41 H 8.341828 5.199960 2.600252 4.761885 5.379759 42 H 5.772703 3.066506 5.747552 4.831984 2.128980 43 H 2.450478 6.815090 11.098689 6.078115 6.605115 44 H 7.962809 6.108852 6.626765 4.582524 3.128129 45 H 4.438875 8.707612 12.647345 6.961895 8.000265 46 H 4.889544 7.377987 10.040787 3.832700 5.953035 47 H 6.784792 10.853604 14.480280 8.411424 9.675147 48 H 7.108404 9.841104 12.287004 6.096924 8.086934 6 7 8 9 10 6 N 0.000000 7 N 5.110776 0.000000 8 N 6.974890 2.255871 0.000000 9 N 7.601885 10.680677 12.792831 0.000000 10 C 3.186394 2.945873 4.381545 10.295344 0.000000 11 C 2.482595 4.440178 5.823454 10.022040 1.556671 12 C 3.557308 2.418694 3.596485 10.356461 1.549703 13 C 4.628477 3.311735 4.122477 11.724134 1.531747 14 C 3.005619 5.364306 6.863904 10.068801 2.546174 15 C 1.296835 4.891907 6.459640 8.860337 2.528328 16 C 5.497849 4.145843 4.284220 12.848185 2.570583 17 C 5.438705 3.601340 4.426053 12.079366 2.544257 18 C 1.375513 5.975799 7.781637 6.859523 4.378005 19 C 6.829322 5.037404 4.732756 14.137621 3.860946 20 C 6.781093 4.587524 4.861381 13.430083 3.839363 21 C 6.052638 2.199256 1.323278 12.328060 3.505709 22 C 2.314428 6.419259 7.934503 7.769514 4.751340 23 C 7.358994 5.198160 4.985553 14.378774 4.327197 24 C 2.448084 6.695840 8.660584 5.392015 5.477342 25 C 6.424121 1.323672 1.353375 11.803615 4.038726 26 C 3.733684 7.899831 9.784665 4.832199 6.776214 27 C 2.825937 6.470826 8.604348 4.833608 5.517039 28 C 4.868771 8.756353 10.723401 3.509510 7.868768 29 C 4.210021 7.486950 9.654236 3.510850 6.809607 30 C 5.062120 8.574607 10.666548 2.592254 7.886266 31 C 6.456904 9.706447 11.815631 1.163310 9.201848 32 H 3.327791 4.926741 5.930245 10.928883 2.141693 33 H 2.981109 2.715331 4.210334 9.383325 2.164179 34 H 4.002607 3.298405 3.918113 11.014869 2.202744 35 H 2.761486 5.289197 7.048921 9.264348 2.816824 36 H 4.038827 5.458136 6.746752 11.018213 2.762001 37 H 3.255498 6.374542 7.828797 10.143827 3.496914 38 H 3.746614 1.949965 4.038516 9.594212 1.929475 39 H 5.195733 3.510837 4.766132 11.352467 2.706506 40 H 7.573870 5.859367 5.256489 14.995500 4.724819 41 H 7.517629 5.180949 5.470758 13.819479 4.711036 42 H 6.387418 3.226964 2.153225 12.939428 3.905179 43 H 3.358048 7.254101 8.673430 7.739874 5.764690 44 H 7.138415 2.102534 2.148977 11.992615 4.873252 45 H 4.092709 8.327750 10.063933 5.636373 7.079766 46 H 2.448815 5.697905 7.885690 5.655602 4.721101 47 H 5.836094 9.720616 11.629269 3.489110 8.855953 48 H 4.844105 7.609566 9.826904 3.491539 7.132124 11 12 13 14 15 11 C 0.000000 12 C 2.547039 0.000000 13 C 2.519718 2.521257 0.000000 14 C 1.529681 3.904419 3.064529 0.000000 15 C 1.502535 2.886586 3.852709 2.488743 0.000000 16 C 3.165662 3.069314 1.395115 3.839809 4.484740 17 C 3.555470 3.639185 1.395836 3.605908 4.887398 18 C 3.664473 4.389079 5.857276 4.277909 2.217010 19 C 4.446545 4.371326 2.449668 4.862400 5.826285 20 C 4.735363 4.796121 2.440002 4.671615 6.148002 21 C 4.801211 2.524271 3.399134 5.990458 5.394748 22 C 3.912906 4.494819 6.150538 4.781155 2.437364 23 C 5.072292 5.065904 2.795581 5.187953 6.518954 24 C 4.922753 5.507405 6.977032 5.317702 3.577232 25 C 5.569650 3.464569 4.004504 6.468585 6.134711 26 C 6.152835 6.663826 8.283707 6.581560 4.721970 27 C 5.196145 5.733949 6.961815 5.365232 4.112860 28 C 7.342172 7.786678 9.376384 7.653923 5.969574 29 C 6.557541 7.004400 8.226401 6.631648 5.498447 30 C 7.519140 7.938094 9.354412 7.678797 6.297105 31 C 8.892409 9.259538 10.647766 8.982234 7.707600 32 H 1.095045 2.810662 2.633805 2.156246 2.114493 33 H 2.845489 1.092554 3.455202 4.183006 2.614581 34 H 2.743408 1.088863 2.863983 4.219253 3.064681 35 H 2.162488 4.181089 3.527945 1.090928 2.736363 36 H 2.169440 4.236366 2.691289 1.093220 3.441727 37 H 2.165441 4.704472 4.010191 1.093115 2.733985 38 H 3.224530 2.416169 2.706049 3.780892 3.728762 39 H 3.736789 3.884620 2.130157 3.600145 4.902588 40 H 5.164536 5.049693 3.426873 5.650922 6.477133 41 H 5.617369 5.709753 3.426457 5.372787 7.003120 42 H 4.964608 2.862950 3.706502 6.236146 5.558672 43 H 4.949957 5.355767 7.149105 5.830941 3.498468 44 H 6.419746 4.447288 4.796926 7.182486 6.979195 45 H 6.339394 6.856976 8.567340 6.880939 4.849524 46 H 4.539979 5.114399 6.099345 4.615142 3.703746 47 H 8.284563 8.701631 10.369797 8.625899 6.868580 48 H 7.022309 7.428721 8.464722 6.967770 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374150 0.000000 18 C 6.614884 6.749462 0.000000 19 C 1.385699 2.785894 7.978148 0.000000 20 C 2.761446 1.391850 8.094012 2.428118 0.000000 21 C 3.427772 4.096994 6.825535 4.138019 4.716602 22 C 6.641975 7.240454 1.373270 8.004003 8.519687 23 C 2.370551 2.387952 8.610344 1.388810 1.387901 24 C 7.873809 7.706666 1.467802 9.226053 9.082681 25 C 4.592009 4.089800 7.271839 5.188755 4.737251 26 C 9.100426 9.074036 2.508461 10.467572 10.446783 27 C 8.042904 7.454777 2.477651 9.341623 8.830638 28 C 10.285201 10.053374 3.777618 11.642485 11.436592 29 C 9.358321 8.612869 3.757656 10.636987 9.974714 30 C 10.404383 9.850943 4.267309 11.723159 11.226549 31 C 11.743544 11.059589 5.696225 13.045566 12.422517 32 H 2.754751 3.846876 4.315882 3.985659 4.819146 33 H 4.122965 4.469654 3.595990 5.447348 5.720116 34 H 2.911686 4.166761 4.690793 4.193652 5.162750 35 H 4.562711 3.810207 4.071621 5.585372 4.972135 36 H 3.379839 2.976950 5.339482 4.165402 3.831268 37 H 4.564300 4.609395 4.327029 5.531780 5.566489 38 H 3.982921 2.873761 4.853447 5.031553 4.185702 39 H 3.354199 1.084388 6.521965 3.870217 2.150117 40 H 2.154429 3.869676 8.645589 1.083827 3.414257 41 H 3.845932 2.167157 8.856057 3.403840 1.084584 42 H 3.333587 4.594470 7.091763 3.969057 5.093724 43 H 7.559924 8.276325 2.219058 8.913457 9.544038 44 H 5.473042 4.615218 7.990407 5.948532 5.149011 45 H 9.241397 9.482849 2.740998 10.613370 10.831674 46 H 7.261828 6.480058 2.663701 8.514828 7.844599 47 H 11.227883 11.091458 4.656132 12.594743 12.473860 48 H 9.684531 8.681302 4.627465 10.905044 10.006236 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.712002 8.829529 0.000000 24 C 7.839921 2.537070 9.741533 0.000000 25 C 2.088524 7.646150 5.229500 7.986466 0.000000 26 C 8.939371 3.032443 11.055538 1.403270 9.159091 27 C 7.953696 3.767313 9.664046 1.403350 7.743947 28 C 9.981747 4.413835 12.143819 2.424842 9.988897 29 C 9.106303 4.950754 10.886202 2.425338 8.704109 30 C 10.060046 5.213947 12.070566 2.799762 9.784878 31 C 11.293013 6.619199 13.329896 4.228705 10.867593 32 H 4.795507 4.234892 4.849375 5.688826 5.923098 33 H 3.249914 3.770163 6.103262 4.606491 3.888861 34 H 2.647200 4.478363 5.146690 5.954871 4.132123 35 H 6.301349 4.867789 5.729072 4.859774 6.449902 36 H 5.962665 5.803592 4.329474 6.373695 6.413113 37 H 6.875174 4.699947 5.951111 5.374594 7.496053 38 H 3.674286 5.579278 5.081112 5.525988 3.134639 39 H 4.565090 7.204178 3.375932 7.306905 4.120064 40 H 4.623855 8.522385 2.163736 9.958519 5.918754 41 H 5.530792 9.387027 2.146141 9.745137 5.218672 42 H 1.080783 6.907157 4.801306 8.224902 3.148448 43 H 7.572783 1.081137 9.801654 2.946186 8.439590 44 H 3.133656 8.477966 5.777608 8.568361 1.081138 45 H 9.124895 2.741995 11.319684 2.164045 9.569456 46 H 7.291631 4.025868 8.741345 2.147404 6.972138 47 H 10.867571 5.080312 13.144909 3.409922 10.934128 48 H 9.404174 5.892105 11.020764 3.410621 8.771405 26 27 28 29 30 26 C 0.000000 27 C 2.417662 0.000000 28 C 1.385782 2.792022 0.000000 29 C 2.792195 1.386378 2.429890 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451802 2.452315 1.428944 32 H 6.811449 6.131358 8.076825 7.509697 8.385240 33 H 5.713128 4.873916 6.801759 6.111431 6.975719 34 H 7.000935 6.394886 8.217624 7.706276 8.531581 35 H 6.181457 4.657397 7.119067 5.837665 6.974695 36 H 7.658875 6.337323 8.712392 7.570787 8.677071 37 H 6.512626 5.579602 7.609820 6.824056 7.748814 38 H 6.866779 5.143651 7.709728 6.217098 7.430200 39 H 8.701451 6.875654 9.571660 7.939874 9.236351 40 H 11.143476 10.181234 12.367773 11.504568 12.536621 41 H 11.132129 9.361626 12.046508 10.424097 11.727627 42 H 9.259523 8.500211 10.384378 9.711210 10.592506 43 H 2.930688 4.310044 4.262438 5.311566 5.294255 44 H 9.743535 8.175310 10.464865 9.016445 10.134513 45 H 1.085437 3.406486 2.134098 3.877494 3.390711 46 H 3.395818 1.084812 3.876725 2.150311 3.400016 47 H 2.149957 3.877253 1.085265 3.411775 2.158957 48 H 3.877526 2.150791 3.411883 1.085355 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289121 3.308205 0.000000 34 H 9.893555 2.581753 1.778911 0.000000 35 H 8.214437 3.061766 4.276257 4.721821 0.000000 36 H 9.952039 2.503469 4.739547 4.525262 1.775950 37 H 9.055450 2.485874 4.903284 4.856031 1.774448 38 H 8.593715 4.033014 2.558956 3.472681 3.479181 39 H 10.375976 4.297631 4.507114 4.625203 3.482609 40 H 13.885967 4.520490 6.126589 4.666455 6.468045 41 H 12.858028 5.795961 6.572173 6.167045 5.527181 42 H 11.873618 4.722341 3.645259 2.546038 6.707230 43 H 6.628715 5.174049 4.587265 5.244114 5.930392 44 H 11.122448 6.856461 4.778228 5.183673 7.046422 45 H 4.583723 6.844842 5.933923 7.029193 6.640056 46 H 4.599547 5.557038 4.369332 5.879597 3.815466 47 H 2.672354 8.959025 7.700905 9.066292 8.134716 48 H 2.673253 8.037765 6.593696 8.230432 6.064209 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975793 4.817488 0.000000 39 H 3.111698 4.656208 2.404066 0.000000 40 H 4.982657 6.195492 6.007736 4.953965 0.000000 41 H 4.493366 6.263712 4.740439 2.502965 4.302241 42 H 6.196833 7.013724 4.498573 5.231631 4.217701 43 H 6.850050 5.677404 6.556496 8.259297 9.366130 44 H 7.088544 8.242264 3.654001 4.478610 6.709423 45 H 7.967749 6.712093 7.406442 9.221627 11.201787 46 H 5.509778 4.980507 4.217168 5.846291 9.405207 47 H 9.697571 8.517962 8.747404 10.634825 13.283750 48 H 7.818342 7.245091 6.297452 7.902986 11.829219 41 42 43 44 45 41 H 0.000000 42 H 5.997235 0.000000 43 H 10.429849 7.571167 0.000000 44 H 5.425309 4.165324 9.273980 0.000000 45 H 11.588892 9.324080 2.286495 10.236225 0.000000 46 H 8.331318 7.901222 4.774285 7.375172 4.297799 47 H 13.104178 11.225565 4.721101 11.419146 2.461025 48 H 10.349524 10.098922 6.331072 8.962694 4.962792 46 47 48 46 H 0.000000 47 H 4.961975 0.000000 48 H 2.486669 4.305830 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865447 0.0629600 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2637774997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2094730128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3340 2814. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000001005 -0.000001170 -0.000000495 2 9 0.000000879 -0.000000722 0.000000944 3 9 0.000000108 0.000001031 0.000001899 4 8 -0.000000542 0.000000988 0.000001141 5 7 0.000000551 0.000000017 0.000001305 6 7 -0.000000396 -0.000000383 -0.000001121 7 7 -0.000000026 0.000000244 0.000001900 8 7 0.000000118 -0.000000814 0.000003515 9 7 -0.000000371 0.000000576 -0.000002392 10 6 -0.000000113 0.000000732 -0.000000542 11 6 0.000000200 -0.000000965 -0.000000081 12 6 -0.000000276 -0.000000653 0.000000753 13 6 -0.000000101 0.000000062 0.000001801 14 6 -0.000000328 0.000000870 -0.000000898 15 6 0.000000310 -0.000000438 -0.000001775 16 6 0.000000281 0.000000109 -0.000000099 17 6 -0.000000743 0.000000941 0.000000857 18 6 0.000000850 -0.000000289 -0.000001007 19 6 0.000000102 0.000000074 0.000001163 20 6 -0.000000107 0.000001264 0.000001271 21 6 -0.000000447 0.000000103 0.000002494 22 6 0.000000597 -0.000001336 -0.000001563 23 6 -0.000001498 0.000000398 0.000001601 24 6 0.000000010 -0.000000430 -0.000001532 25 6 0.000000978 -0.000000148 0.000002131 26 6 -0.000000096 -0.000000838 -0.000001895 27 6 -0.000000153 0.000000088 -0.000000829 28 6 0.000000688 -0.000000236 -0.000002597 29 6 -0.000000421 0.000000599 -0.000001651 30 6 -0.000000303 -0.000000067 -0.000001681 31 6 -0.000000355 0.000000366 -0.000001775 32 1 0.000000139 -0.000000442 -0.000000536 33 1 0.000000563 -0.000000702 0.000000501 34 1 0.000000905 -0.000000727 0.000000975 35 1 -0.000000653 0.000000714 -0.000000936 36 1 -0.000000552 0.000000685 -0.000000758 37 1 -0.000000249 0.000000212 -0.000001520 38 1 -0.000000305 0.000000474 0.000000828 39 1 -0.000000895 0.000001314 0.000000803 40 1 0.000000207 -0.000000248 0.000001207 41 1 -0.000000984 0.000001659 0.000001587 42 1 0.000000956 -0.000001255 0.000002194 43 1 0.000000884 -0.000001772 -0.000001494 44 1 -0.000000244 0.000000670 0.000003038 45 1 0.000000696 -0.000001213 -0.000002155 46 1 -0.000000567 0.000000518 -0.000000908 47 1 0.000000311 -0.000000790 -0.000002539 48 1 -0.000000616 0.000000928 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003515 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000891 RMS 0.000000183 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 17 18 19 DE= -1.26D-10 DEPred=-1.04D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.25D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00290 0.00363 0.00447 0.00574 Eigenvalues --- 0.00793 0.01030 0.01287 0.01387 0.01517 Eigenvalues --- 0.01808 0.01820 0.01880 0.02042 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02163 0.02168 Eigenvalues --- 0.02171 0.02183 0.02197 0.02201 0.02203 Eigenvalues --- 0.02223 0.02241 0.02244 0.02254 0.02268 Eigenvalues --- 0.02434 0.02493 0.02519 0.02806 0.04026 Eigenvalues --- 0.04874 0.05067 0.05269 0.05631 0.05667 Eigenvalues --- 0.05688 0.05858 0.06380 0.06628 0.06735 Eigenvalues --- 0.07882 0.08033 0.08473 0.09209 0.12505 Eigenvalues --- 0.14815 0.15260 0.15819 0.15936 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16053 0.16091 0.16219 0.16482 0.17120 Eigenvalues --- 0.17323 0.19342 0.20413 0.21986 0.22320 Eigenvalues --- 0.22682 0.22944 0.23382 0.23916 0.24096 Eigenvalues --- 0.24464 0.24589 0.24907 0.24990 0.25029 Eigenvalues --- 0.25231 0.25570 0.25882 0.26334 0.27748 Eigenvalues --- 0.27802 0.28851 0.29624 0.31134 0.31990 Eigenvalues --- 0.32767 0.33494 0.34241 0.34453 0.34469 Eigenvalues --- 0.34571 0.34622 0.34826 0.35194 0.35340 Eigenvalues --- 0.35353 0.35368 0.35434 0.35499 0.35540 Eigenvalues --- 0.35629 0.35892 0.35952 0.36070 0.36301 Eigenvalues --- 0.37004 0.41235 0.41547 0.42304 0.42632 Eigenvalues --- 0.42941 0.44802 0.44898 0.45364 0.46194 Eigenvalues --- 0.46512 0.46923 0.47419 0.47556 0.47891 Eigenvalues --- 0.49043 0.49332 0.49593 0.51289 0.52095 Eigenvalues --- 0.53012 0.53980 0.55005 0.56310 0.61696 Eigenvalues --- 0.64812 0.65672 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.82770384D-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= 1.63029518D-03 Quartic linear search produced a step of 0.12145. Iteration 1 RMS(Cart)= 0.00005932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66113 -0.00000 -0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 -0.00000 -0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 -0.00000 -0.00000 2.72937 R9 2.53475 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 -0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94168 0.00000 0.00000 0.00000 0.00000 2.94168 R17 2.92851 -0.00000 0.00000 0.00000 0.00000 2.92852 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 -0.00000 -0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 -0.00000 -0.00000 -0.00000 2.06933 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63639 -0.00000 -0.00000 -0.00000 -0.00000 2.63639 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 -0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 0.00000 0.00000 2.59510 R33 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 -0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 -0.00000 0.00000 2.04306 R43 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 0.00000 -0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 0.00000 -0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 -0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 -0.00000 0.00000 -0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 0.00000 2.09113 A4 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 -0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 -0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 -0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 0.00000 0.00000 0.00000 0.00000 1.93645 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 -0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 -0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 -0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 -0.00000 0.00000 0.00000 1.90225 A23 1.88296 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89803 -0.00000 -0.00000 -0.00000 -0.00001 1.89802 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90713 -0.00000 -0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 -0.00000 0.00000 0.00000 2.10539 A29 2.03448 -0.00000 -0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A31 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 -0.00000 -0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 -0.00000 -0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 0.00000 -0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 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0.00001 -0.88319 D46 -2.96406 -0.00000 0.00000 0.00001 0.00001 -2.96405 D47 1.20949 -0.00000 0.00000 0.00001 0.00001 1.20950 D48 -3.05105 0.00000 0.00000 0.00001 0.00001 -3.05104 D49 0.08115 0.00000 0.00000 0.00001 0.00001 0.08116 D50 1.16226 -0.00000 0.00000 0.00000 0.00001 1.16226 D51 -1.98873 -0.00000 0.00000 0.00001 0.00001 -1.98872 D52 -0.94911 -0.00000 0.00000 0.00001 0.00001 -0.94911 D53 2.18308 -0.00000 0.00000 0.00001 0.00001 2.18310 D54 1.11617 -0.00000 0.00000 0.00001 0.00001 1.11618 D55 -0.98184 -0.00000 0.00000 0.00000 0.00000 -0.98183 D56 -3.07523 -0.00000 0.00000 0.00001 0.00001 -3.07522 D57 -1.05121 0.00000 0.00000 0.00001 0.00001 -1.05120 D58 3.13397 0.00000 0.00000 0.00001 0.00001 3.13398 D59 1.04058 0.00000 0.00000 0.00001 0.00001 1.04059 D60 -3.12093 -0.00000 0.00000 0.00000 0.00000 -3.12093 D61 1.06425 -0.00000 0.00000 0.00000 0.00000 1.06425 D62 -1.02914 -0.00000 0.00000 0.00000 0.00001 -1.02914 D63 1.88280 -0.00000 -0.00000 -0.00003 -0.00003 1.88277 D64 -1.24485 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-0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 -0.00000 0.00000 0.00000 3.13365 D120 -0.00511 0.00000 -0.00000 0.00000 0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.138326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755612 -1.648194 2.625161 2 9 0 -3.559688 -0.992421 1.760090 3 9 0 -6.957366 -0.900060 -1.465821 4 8 0 -0.770165 0.263988 -1.213848 5 7 0 -2.124540 1.985145 0.756961 6 7 0 1.552752 -1.074007 0.258678 7 7 0 -1.844977 2.693601 -0.358476 8 7 0 -3.712037 3.486066 0.628966 9 7 0 8.602591 0.953161 -1.736064 10 6 0 -1.495265 -0.220716 -0.108255 11 6 0 -0.875460 -1.589154 0.299722 12 6 0 -1.368572 0.791858 1.058032 13 6 0 -2.971497 -0.418791 -0.465684 14 6 0 -0.802952 -2.541051 -0.895501 15 6 0 0.485721 -1.415538 0.911812 16 6 0 -3.933508 -0.789580 0.474207 17 6 0 -3.419603 -0.220221 -1.772639 18 6 0 2.651068 -0.970538 1.080283 19 6 0 -5.275006 -0.957501 0.170323 20 6 0 -4.755536 -0.378294 -2.129769 21 6 0 -3.244999 2.459671 1.321389 22 6 0 2.405811 -1.244633 2.403382 23 6 0 -5.663429 -0.744440 -1.145932 24 6 0 3.937300 -0.573021 0.495449 25 6 0 -2.825486 3.582292 -0.389069 26 6 0 5.135049 -0.651127 1.222406 27 6 0 3.973705 -0.098962 -0.824905 28 6 0 6.336385 -0.258288 0.654197 29 6 0 5.169961 0.295066 -1.404351 30 6 0 6.359044 0.218732 -0.665133 31 6 0 7.595655 0.623395 -1.255829 32 1 0 -1.536798 -2.013761 1.062260 33 1 0 -0.316000 1.058758 1.178577 34 1 0 -1.745593 0.384601 1.994845 35 1 0 -0.130022 -2.139153 -1.654296 36 1 0 -1.793305 -2.675579 -1.338481 37 1 0 -0.428793 -3.517768 -0.577810 38 1 0 -0.977628 1.215314 -1.288398 39 1 0 -2.687378 0.059904 -2.521822 40 1 0 -5.989041 -1.241720 0.934558 41 1 0 -5.094211 -0.222222 -3.148231 42 1 0 -3.669136 2.037185 2.221225 43 1 0 3.088549 -1.220918 3.241335 44 1 0 -2.892460 4.325216 -1.171653 45 1 0 5.134672 -1.033616 2.238218 46 1 0 3.046448 -0.042816 -1.385137 47 1 0 7.259801 -0.322886 1.220704 48 1 0 5.191924 0.663840 -2.424899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449741 0.000000 3 F 8.762754 4.686070 0.000000 4 O 4.552189 4.266651 6.300790 0.000000 5 N 4.998659 3.454245 6.051559 2.946320 0.000000 6 N 2.562297 5.328971 8.684829 3.058514 4.809280 7 N 5.875060 4.584246 6.346426 2.791039 1.350654 8 N 7.092623 4.621634 5.844518 4.736281 2.188446 9 N 9.346787 12.803492 15.672259 9.412557 11.061262 10 C 3.817814 2.889305 5.669130 1.408205 2.451613 11 C 2.841048 3.113494 6.370366 2.395019 3.813775 12 C 3.594705 2.911619 6.361371 2.407940 1.444322 13 C 4.995608 2.372571 4.137517 2.423179 2.826854 14 C 3.952389 4.129166 6.394914 2.823236 4.996366 15 C 1.750011 4.154989 7.830606 2.986048 4.289765 16 C 5.229882 1.354393 3.594389 3.737148 3.324366 17 C 6.229942 3.618852 3.615533 2.750678 3.597180 18 C 2.537444 6.247888 9.940302 4.300224 5.625570 19 C 6.547644 2.338994 2.347467 4.868425 4.350717 20 C 7.388826 4.115606 2.358203 4.139398 4.565215 21 C 5.880413 3.494056 5.730444 4.168123 1.341336 22 C 1.713245 6.005382 10.136989 5.044513 5.802263 23 C 7.499466 3.596135 1.341946 4.996556 4.857506 24 C 3.976784 7.614463 11.074623 5.077648 6.584718 25 C 7.019104 5.107439 6.190582 3.989454 2.087005 26 C 4.705458 8.718029 12.390118 6.453241 7.737455 27 C 4.965803 8.014516 10.979109 4.773605 6.635842 28 C 6.079603 9.984698 13.477023 7.366506 8.753902 29 C 6.284880 9.374331 12.186228 5.943261 7.793419 30 C 6.760910 10.282502 13.387291 7.150438 8.781445 31 C 8.185865 11.668260 14.634050 8.373642 10.019375 32 H 2.798471 2.371114 6.083920 3.310065 4.053380 33 H 3.250930 3.881624 7.411987 2.561566 2.075276 34 H 3.284140 2.289593 6.386637 3.355848 2.058567 35 H 4.397629 4.973493 6.941433 2.525641 5.177074 36 H 4.823169 3.943891 5.462253 3.115028 5.120834 37 H 3.893218 4.652490 7.089656 3.850034 5.910941 38 H 5.149733 4.564472 6.345357 0.976535 2.468105 39 H 6.423645 4.494784 4.502162 2.329840 3.843664 40 H 6.965178 2.577870 2.610786 5.841188 5.037714 41 H 8.341815 5.199960 2.600253 4.761892 5.379771 42 H 5.772657 3.066454 5.747537 4.831975 2.128979 43 H 2.450475 6.815082 11.098678 6.078097 6.605092 44 H 7.962779 6.108811 6.626726 4.582520 3.128129 45 H 4.438874 8.707595 12.647337 6.961871 8.000201 46 H 4.889546 7.378023 10.040800 3.832754 5.953178 47 H 6.784793 10.853596 14.480275 8.411410 9.675119 48 H 7.108409 9.841140 12.287019 6.096969 8.087072 6 7 8 9 10 6 N 0.000000 7 N 5.110803 0.000000 8 N 6.974911 2.255872 0.000000 9 N 7.601884 10.680756 12.792929 0.000000 10 C 3.186401 2.945870 4.381530 10.295360 0.000000 11 C 2.482595 4.440178 5.823438 10.022038 1.556672 12 C 3.557324 2.418694 3.596482 10.356499 1.549704 13 C 4.628481 3.311725 4.122447 11.724147 1.531747 14 C 3.005609 5.364307 6.863885 10.068778 2.546175 15 C 1.296836 4.891912 6.459636 8.860337 2.528327 16 C 5.497854 4.145825 4.284174 12.848199 2.570583 17 C 5.438705 3.601341 4.426035 12.079375 2.544258 18 C 1.375513 5.975814 7.781653 6.859523 4.378005 19 C 6.829324 5.037387 4.732707 14.137632 3.860946 20 C 6.781091 4.587523 4.861356 13.430090 3.839364 21 C 6.052656 2.199257 1.323277 12.328138 3.505699 22 C 2.314428 6.419248 7.934490 7.769517 4.751329 23 C 7.358995 5.198152 4.985516 14.378784 4.327199 24 C 2.448085 6.695875 8.660623 5.392014 5.477348 25 C 6.424147 1.323672 1.353376 11.803714 4.038714 26 C 3.733691 7.899820 9.784655 4.832198 6.776206 27 C 2.825930 6.470937 8.604464 4.833608 5.517068 28 C 4.868776 8.756359 10.723414 3.509508 7.868766 29 C 4.210015 7.487067 9.654364 3.510851 6.809635 30 C 5.062119 8.574671 10.666623 2.592254 7.886279 31 C 6.456902 9.706520 11.815720 1.163311 9.201862 32 H 3.327792 4.926735 5.930219 10.928882 2.141691 33 H 2.981130 2.715329 4.210340 9.383365 2.164176 34 H 4.002611 3.298405 3.918114 11.014893 2.202749 35 H 2.761473 5.289208 7.048915 9.264320 2.816829 36 H 4.038818 5.458129 6.746721 11.018188 2.761998 37 H 3.255488 6.374543 7.828774 10.143799 3.496913 38 H 3.746633 1.949969 4.038514 9.594254 1.929474 39 H 5.195733 3.510849 4.766128 11.352477 2.706508 40 H 7.573875 5.859348 5.256433 14.995514 4.724821 41 H 7.517625 5.180954 5.470743 13.819483 4.711037 42 H 6.387427 3.226964 2.153227 12.939495 3.905165 43 H 3.358049 7.254086 8.673415 7.739883 5.764677 44 H 7.138443 2.102533 2.148979 11.992727 4.873240 45 H 4.092721 8.327693 10.063871 5.636370 7.079747 46 H 2.448798 5.698074 7.885857 5.655603 4.721147 47 H 5.836102 9.720595 11.629252 3.489106 8.855944 48 H 4.844097 7.609731 9.827084 3.491540 7.132164 11 12 13 14 15 11 C 0.000000 12 C 2.547040 0.000000 13 C 2.519715 2.521260 0.000000 14 C 1.529681 3.904421 3.064525 0.000000 15 C 1.502535 2.886586 3.852707 2.488741 0.000000 16 C 3.165662 3.069315 1.395115 3.839809 4.484741 17 C 3.555463 3.639193 1.395836 3.605896 4.887393 18 C 3.664473 4.389082 5.857275 4.277906 2.217011 19 C 4.446541 4.371328 2.449667 4.862395 5.826283 20 C 4.735356 4.796129 2.440003 4.671601 6.147996 21 C 4.801198 2.524269 3.399115 5.990444 5.394745 22 C 3.912905 4.494801 6.150528 4.781160 2.437364 23 C 5.072287 5.065912 2.795583 5.187944 6.518951 24 C 4.922754 5.507420 6.977037 5.317694 3.577233 25 C 5.569640 3.464566 4.004480 6.468574 6.134712 26 C 6.152842 6.663806 8.283701 6.581580 4.721975 27 C 5.196139 5.734015 6.961835 5.365186 4.112857 28 C 7.342178 7.786671 9.376383 7.653933 5.969578 29 C 6.557535 7.004466 8.226422 6.631604 5.498444 30 C 7.519139 7.938124 9.354422 7.678779 6.297104 31 C 8.892407 9.259573 10.647778 8.982212 7.707599 32 H 1.095045 2.810661 2.633800 2.156246 2.114494 33 H 2.845492 1.092554 3.455201 4.183007 2.614587 34 H 2.743407 1.088863 2.863998 4.219255 3.064673 35 H 2.162489 4.181094 3.527948 1.090928 2.736360 36 H 2.169439 4.236365 2.691282 1.093219 3.441726 37 H 2.165439 4.704471 4.010184 1.093115 2.733986 38 H 3.224532 2.416171 2.706044 3.780894 3.728766 39 H 3.736783 3.884631 2.130158 3.600132 4.902583 40 H 5.164536 5.049695 3.426874 5.650921 6.477134 41 H 5.617360 5.709763 3.426457 5.372770 7.003112 42 H 4.964588 2.862945 3.706482 6.236124 5.558660 43 H 4.949955 5.355745 7.149094 5.830947 3.498467 44 H 6.419736 4.447286 4.796900 7.182473 6.979197 45 H 6.339408 6.856922 8.567326 6.880984 4.849533 46 H 4.539964 5.114504 6.099377 4.615061 3.703736 47 H 8.284571 8.701605 10.369790 8.625924 6.868585 48 H 7.022300 7.428815 8.464753 6.967705 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614885 6.749458 0.000000 19 C 1.385699 2.785894 7.978148 0.000000 20 C 2.761445 1.391849 8.094008 2.428118 0.000000 21 C 3.427738 4.096988 6.825546 4.137988 4.716594 22 C 6.641969 7.240444 1.373270 8.003996 8.519677 23 C 2.370552 2.387953 8.610343 1.388811 1.387901 24 C 7.873815 7.706667 1.467803 9.226057 9.082681 25 C 4.591973 4.089785 7.271857 5.188717 4.737232 26 C 9.100422 9.074031 2.508462 10.467568 10.446778 27 C 8.042926 7.454790 2.477651 9.341639 8.830647 28 C 10.285201 10.053372 3.777620 11.642484 11.436589 29 C 9.358343 8.612883 3.757656 10.637004 9.974724 30 C 10.404394 9.850949 4.267309 11.723166 11.226552 31 C 11.743556 11.059597 5.696225 13.045576 12.422522 32 H 2.754749 3.846868 4.315885 3.985653 4.819137 33 H 4.122967 4.469655 3.595997 5.447350 5.720118 34 H 2.911702 4.166780 4.690784 4.193670 5.162771 35 H 4.562715 3.810203 4.071614 5.585373 4.972129 36 H 3.379837 2.976931 5.339479 4.165396 3.831248 37 H 4.564294 4.609380 4.327031 5.531768 5.566470 38 H 3.982914 2.873760 4.853456 5.031546 4.185699 39 H 3.354199 1.084388 6.521961 3.870216 2.150116 40 H 2.154431 3.869675 8.645592 1.083827 3.414256 41 H 3.845931 2.167157 8.856051 3.403840 1.084584 42 H 3.333552 4.594464 7.091764 3.969026 5.093718 43 H 7.559916 8.276313 2.219060 8.913447 9.544026 44 H 5.473004 4.615199 7.990427 5.948490 5.148985 45 H 9.241384 9.482838 2.741001 10.613359 10.831666 46 H 7.261859 6.480080 2.663698 8.514851 7.844614 47 H 11.227877 11.091452 4.656135 12.594738 12.473855 48 H 9.684562 8.681325 4.627466 10.905070 10.006253 21 22 23 24 25 21 C 0.000000 22 C 6.842824 0.000000 23 C 4.711984 8.829522 0.000000 24 C 7.839951 2.537071 9.741536 0.000000 25 C 2.088525 7.646140 5.229471 7.986506 0.000000 26 C 8.939355 3.032440 11.055535 1.403270 9.159083 27 C 7.953796 3.767319 9.664059 1.403351 7.744068 28 C 9.981751 4.413834 12.143819 2.424843 9.988911 29 C 9.106411 4.950761 10.886215 2.425339 8.704241 30 C 10.060106 5.213950 12.070573 2.799762 9.784955 31 C 11.293084 6.619201 13.329904 4.228705 10.867683 32 H 4.795486 4.234895 4.849368 5.688828 5.923080 33 H 3.249921 3.770148 6.103266 4.606510 3.888863 34 H 2.647202 4.478333 5.146712 5.954873 4.132124 35 H 6.301346 4.867789 5.729070 4.859762 6.449903 36 H 5.962643 5.803596 4.329461 6.373687 6.413090 37 H 6.875155 4.699961 5.951095 5.374587 7.496040 38 H 3.674287 5.579269 5.081109 5.526009 3.134638 39 H 4.565094 7.204168 3.375932 7.306907 4.120063 40 H 4.623819 8.522383 2.163735 9.958526 5.918713 41 H 5.530790 9.387016 2.146142 9.745135 5.218660 42 H 1.080783 6.907133 4.801291 8.224923 3.148450 43 H 7.572764 1.081137 9.801645 2.946190 8.439577 44 H 3.133657 8.477958 5.777572 8.568406 1.081138 45 H 9.124830 2.741986 11.319677 2.164045 9.569398 46 H 7.291778 4.025873 8.741364 2.147403 6.972315 47 H 10.867547 5.080311 13.144905 3.409922 10.934112 48 H 9.404326 5.892113 11.020784 3.410622 8.771592 26 27 28 29 30 26 C 0.000000 27 C 2.417662 0.000000 28 C 1.385782 2.792022 0.000000 29 C 2.792195 1.386378 2.429890 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717612 3.718335 2.451800 2.452315 1.428943 32 H 6.811458 6.131353 8.076832 7.509692 8.385239 33 H 5.713104 4.873994 6.801750 6.111506 6.975752 34 H 7.000902 6.394935 8.217604 7.706325 8.531597 35 H 6.181473 4.657343 7.119074 5.837612 6.974672 36 H 7.658892 6.337279 8.712400 7.570742 8.677052 37 H 6.512660 5.579541 7.609841 6.823996 7.748793 38 H 6.866772 5.143719 7.709731 6.217165 7.430235 39 H 8.701446 6.875666 9.571658 7.939888 9.236356 40 H 11.143475 10.181253 12.367775 11.504587 12.536632 41 H 11.132123 9.361630 12.046504 10.424103 11.727628 42 H 9.259499 8.500297 10.384373 9.711303 10.592555 43 H 2.930682 4.310057 4.262438 5.311580 5.294263 44 H 9.743531 8.175439 10.464884 9.016589 10.134599 45 H 1.085437 3.406487 2.134097 3.877494 3.390710 46 H 3.395817 1.084812 3.876725 2.150312 3.400016 47 H 2.149957 3.877253 1.085265 3.411776 2.158957 48 H 3.877526 2.150792 3.411883 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289159 3.308210 0.000000 34 H 9.893575 2.581752 1.778910 0.000000 35 H 8.214410 3.061767 4.276259 4.721825 0.000000 36 H 9.952016 2.503469 4.739545 4.525267 1.775950 37 H 9.055424 2.485869 4.903286 4.856027 1.774448 38 H 8.593754 4.033013 2.558950 3.472685 3.479190 39 H 10.375983 4.297623 4.507116 4.625221 3.482603 40 H 13.885979 4.520489 6.126593 4.666474 6.468048 41 H 12.858030 5.795950 6.572175 6.167066 5.527172 42 H 11.873677 4.722311 3.645265 2.546036 6.707219 43 H 6.628724 5.174050 4.587248 5.244078 5.930392 44 H 11.122550 6.856443 4.778229 5.183673 7.046422 45 H 4.583720 6.844858 5.933860 7.029127 6.640097 46 H 4.599548 5.557024 4.369456 5.879679 3.815368 47 H 2.672351 8.959035 7.700874 9.066253 8.134736 48 H 2.673253 8.037756 6.593802 8.230508 6.064133 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975787 4.817492 0.000000 39 H 3.111676 4.656193 2.404070 0.000000 40 H 4.982656 6.195484 6.007730 4.953965 0.000000 41 H 4.493343 6.263690 4.740437 2.502963 4.302240 42 H 6.196805 7.013696 4.498571 5.231633 4.217665 43 H 6.850055 5.677418 6.556485 8.259286 9.366125 44 H 7.088519 8.242252 3.653998 4.478604 6.709376 45 H 7.967791 6.712166 7.406411 9.221618 11.201779 46 H 5.509702 4.980398 4.217278 5.846312 9.405233 47 H 9.697593 8.518004 8.747393 10.634820 13.283747 48 H 7.818276 7.245001 6.297549 7.903008 11.829247 41 42 43 44 45 41 H 0.000000 42 H 5.997235 0.000000 43 H 10.429837 7.571140 0.000000 44 H 5.425289 4.165326 9.273970 0.000000 45 H 11.588885 9.324009 2.286470 10.236169 0.000000 46 H 8.331327 7.901349 4.774300 7.375358 4.297798 47 H 13.104172 11.225535 4.721097 11.419134 2.461025 48 H 10.349535 10.099056 6.331090 8.962899 4.962792 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486672 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865467 0.0629596 0.0602746 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2646371875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2103325447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -0.000001 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3616 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3069 376. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000947 -0.000001398 -0.000000722 2 9 0.000000587 -0.000000701 0.000000812 3 9 -0.000001073 0.000000865 0.000001528 4 8 -0.000000689 0.000000623 0.000000237 5 7 -0.000000623 0.000000167 0.000001926 6 7 -0.000000576 -0.000000711 -0.000000394 7 7 0.000000116 0.000000186 0.000001962 8 7 0.000000407 -0.000000181 0.000002854 9 7 -0.000001111 0.000000306 -0.000002040 10 6 -0.000000716 0.000000212 0.000000841 11 6 0.000000683 -0.000000631 -0.000000705 12 6 0.000000494 -0.000000796 0.000000313 13 6 0.000000011 0.000000443 0.000000740 14 6 -0.000000527 0.000000756 -0.000000562 15 6 0.000000479 0.000000060 -0.000001744 16 6 0.000000970 0.000000017 0.000000708 17 6 -0.000000250 0.000001017 0.000001226 18 6 0.000000993 -0.000000196 -0.000000927 19 6 -0.000001087 0.000000074 0.000000361 20 6 -0.000000835 0.000001044 0.000001166 21 6 0.000001040 -0.000000618 0.000002004 22 6 0.000000532 -0.000001334 -0.000001548 23 6 0.000000584 0.000000728 0.000002415 24 6 -0.000000036 -0.000000657 -0.000001798 25 6 0.000000291 -0.000000045 0.000002591 26 6 0.000000123 -0.000000557 -0.000002322 27 6 -0.000000259 0.000000058 -0.000000472 28 6 -0.000000087 -0.000000467 -0.000002682 29 6 -0.000000193 0.000000498 -0.000001289 30 6 -0.000000527 -0.000000100 -0.000001609 31 6 0.000000828 0.000000868 -0.000002472 32 1 0.000000201 -0.000000621 -0.000000238 33 1 0.000000475 -0.000000469 0.000000588 34 1 0.000000525 -0.000000865 0.000000769 35 1 -0.000000636 0.000000788 -0.000000899 36 1 -0.000000584 0.000000580 -0.000000865 37 1 -0.000000188 0.000000110 -0.000001766 38 1 -0.000000258 0.000000734 0.000000898 39 1 -0.000000764 0.000001359 0.000000882 40 1 0.000000511 -0.000000263 0.000001416 41 1 -0.000000926 0.000001678 0.000001612 42 1 0.000000616 -0.000001054 0.000002236 43 1 0.000001061 -0.000001641 -0.000001580 44 1 -0.000000399 0.000000698 0.000003143 45 1 0.000000702 -0.000001370 -0.000001854 46 1 -0.000000530 0.000000633 -0.000001095 47 1 0.000000397 -0.000000849 -0.000002386 48 1 -0.000000697 0.000001023 -0.000001261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003143 RMS 0.000001081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000785 RMS 0.000000178 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 17 18 20 DE= -6.82D-11 DEPred=-5.14D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.82D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00288 0.00374 0.00457 0.00569 Eigenvalues --- 0.00811 0.01020 0.01231 0.01401 0.01516 Eigenvalues --- 0.01807 0.01830 0.01873 0.02041 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02171 0.02182 0.02197 0.02202 0.02203 Eigenvalues --- 0.02223 0.02243 0.02244 0.02254 0.02267 Eigenvalues --- 0.02430 0.02485 0.02511 0.02801 0.04006 Eigenvalues --- 0.04854 0.05089 0.05271 0.05644 0.05667 Eigenvalues --- 0.05691 0.05843 0.06287 0.06587 0.06764 Eigenvalues --- 0.07913 0.08037 0.08436 0.09213 0.12537 Eigenvalues --- 0.14837 0.15241 0.15865 0.15946 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16056 0.16093 0.16280 0.16485 0.17116 Eigenvalues --- 0.17320 0.19322 0.20521 0.21947 0.22180 Eigenvalues --- 0.22623 0.22784 0.23417 0.23915 0.24264 Eigenvalues --- 0.24496 0.24678 0.24864 0.24986 0.25044 Eigenvalues --- 0.25228 0.25350 0.25860 0.26372 0.27724 Eigenvalues --- 0.27889 0.28850 0.29632 0.31160 0.31949 Eigenvalues --- 0.32750 0.33450 0.34229 0.34453 0.34459 Eigenvalues --- 0.34577 0.34640 0.34830 0.35221 0.35340 Eigenvalues --- 0.35353 0.35404 0.35450 0.35502 0.35552 Eigenvalues --- 0.35697 0.35891 0.36002 0.36112 0.36266 Eigenvalues --- 0.36969 0.41421 0.41570 0.42295 0.42597 Eigenvalues --- 0.42981 0.44752 0.44864 0.45303 0.46098 Eigenvalues --- 0.46518 0.46855 0.47427 0.47539 0.48069 Eigenvalues --- 0.49036 0.49408 0.49618 0.50143 0.52138 Eigenvalues --- 0.52601 0.53824 0.55135 0.56402 0.61299 Eigenvalues --- 0.65024 0.65554 1.26687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.33115205D-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: 0.43509 0.56491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 0.00000 3.23756 R3 2.55943 0.00000 -0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 -0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 -0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 -0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 0.00000 -0.00000 2.19834 R16 2.94168 0.00000 -0.00000 0.00000 0.00000 2.94169 R17 2.92852 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06933 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 0.00000 -0.00000 0.00000 2.05765 R24 2.63639 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 -0.00000 0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 -0.00000 0.00000 0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 0.00000 -0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 0.00000 0.00000 -0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 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0.00000 0.00001 -0.76456 D7 1.34679 -0.00000 0.00001 0.00000 0.00001 1.34680 D8 3.00471 0.00000 0.00001 -0.00000 0.00000 3.00472 D9 0.01408 -0.00000 -0.00000 0.00000 -0.00000 0.01408 D10 -1.01427 -0.00000 -0.00000 -0.00001 -0.00001 -1.01428 D11 1.06400 -0.00000 0.00000 -0.00001 -0.00001 1.06399 D12 3.13296 -0.00000 0.00000 -0.00001 -0.00001 3.13295 D13 1.94147 -0.00000 0.00001 -0.00001 -0.00000 1.94147 D14 -2.26345 -0.00000 0.00002 -0.00002 0.00000 -2.26345 D15 -0.19449 -0.00000 0.00002 -0.00002 0.00000 -0.19449 D16 -0.02143 0.00000 0.00000 -0.00000 0.00000 -0.02143 D17 3.12756 -0.00000 0.00000 -0.00000 -0.00000 3.12756 D18 -2.99205 0.00000 -0.00001 0.00000 -0.00001 -2.99205 D19 0.15695 -0.00000 -0.00001 0.00000 -0.00001 0.15694 D20 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D21 3.12435 0.00000 0.00000 -0.00000 0.00000 3.12435 D22 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 D23 -3.12701 -0.00000 0.00000 -0.00000 0.00000 -3.12701 D24 -0.00260 0.00000 0.00000 -0.00000 0.00000 -0.00260 D25 3.13170 0.00000 0.00000 -0.00000 0.00000 3.13170 D26 0.01831 0.00000 -0.00000 0.00000 -0.00000 0.01831 D27 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D28 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D29 3.13936 -0.00000 -0.00000 0.00000 -0.00000 3.13936 D30 -0.92722 0.00000 0.00000 -0.00000 -0.00000 -0.92722 D31 1.22882 0.00000 0.00000 -0.00000 -0.00000 1.22881 D32 -3.00413 0.00000 0.00000 -0.00000 -0.00000 -3.00413 D33 -2.99742 -0.00000 0.00000 -0.00000 -0.00000 -2.99742 D34 -0.84139 -0.00000 0.00000 -0.00000 -0.00000 -0.84139 D35 1.20885 -0.00000 0.00000 -0.00000 -0.00000 1.20885 D36 1.17809 -0.00000 0.00000 -0.00000 -0.00000 1.17808 D37 -2.94906 -0.00000 0.00000 -0.00000 -0.00000 -2.94907 D38 -0.89882 -0.00000 0.00000 -0.00000 -0.00000 -0.89883 D39 1.24033 -0.00000 -0.00001 0.00000 -0.00000 1.24032 D40 -0.84053 -0.00000 -0.00001 0.00000 -0.00000 -0.84054 D41 -2.95017 -0.00000 -0.00001 0.00000 -0.00001 -2.95018 D42 -2.98596 -0.00000 -0.00001 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-0.00000 -0.00000 -0.00000 -0.00250 D79 0.00307 0.00000 -0.00000 0.00000 0.00000 0.00307 D80 -3.13599 0.00000 -0.00000 0.00000 0.00000 -3.13599 D81 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D82 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D83 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 -0.00000 -0.00000 0.00000 0.00000 -0.00642 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00001 -0.00000 0.00000 -3.12562 D87 3.12968 0.00000 -0.00000 0.00000 -0.00000 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D89 -2.96260 0.00000 0.00004 0.00001 0.00005 -2.96255 D90 0.18141 0.00000 0.00004 0.00001 0.00005 0.18146 D91 0.19477 0.00000 0.00004 0.00000 0.00005 0.19481 D92 -2.94441 0.00000 0.00004 0.00000 0.00005 -2.94436 D93 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 -0.00000 -0.00000 0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 0.00000 -0.00203 D100 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02423 0.00000 0.00001 0.00000 0.00001 0.02424 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11977 -0.00000 0.00000 0.00000 0.00000 -3.11976 D105 3.13242 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 0.00000 -0.00000 0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12405 0.00000 -0.00000 -0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 -0.00000 -0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D119 3.13365 0.00000 -0.00000 0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.667040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755615 -1.648195 2.625170 2 9 0 -3.559691 -0.992412 1.760095 3 9 0 -6.957365 -0.900069 -1.465822 4 8 0 -0.770166 0.263977 -1.213848 5 7 0 -2.124539 1.985148 0.756948 6 7 0 1.552750 -1.074008 0.258685 7 7 0 -1.844962 2.693599 -0.358489 8 7 0 -3.712024 3.486078 0.628938 9 7 0 8.602581 0.953183 -1.736066 10 6 0 -1.495266 -0.220720 -0.108252 11 6 0 -0.875462 -1.589158 0.299733 12 6 0 -1.368574 0.791861 1.058028 13 6 0 -2.971497 -0.418797 -0.465682 14 6 0 -0.802957 -2.541061 -0.895484 15 6 0 0.485720 -1.415539 0.911819 16 6 0 -3.933509 -0.789579 0.474210 17 6 0 -3.419601 -0.220232 -1.772638 18 6 0 2.651068 -0.970540 1.080287 19 6 0 -5.275008 -0.957501 0.170326 20 6 0 -4.755533 -0.378308 -2.129769 21 6 0 -3.244997 2.459682 1.321367 22 6 0 2.405815 -1.244635 2.403386 23 6 0 -5.663428 -0.744448 -1.145931 24 6 0 3.937299 -0.573022 0.495451 25 6 0 -2.825466 3.582296 -0.389091 26 6 0 5.135056 -0.651179 1.222386 27 6 0 3.973692 -0.098907 -0.824884 28 6 0 6.336390 -0.258334 0.654177 29 6 0 5.169946 0.295128 -1.404330 30 6 0 6.359039 0.218743 -0.665132 31 6 0 7.595648 0.623413 -1.255829 32 1 0 -1.536799 -2.013758 1.062276 33 1 0 -0.316002 1.058760 1.178576 34 1 0 -1.745601 0.384610 1.994843 35 1 0 -0.130033 -2.139164 -1.654284 36 1 0 -1.793312 -2.675593 -1.338459 37 1 0 -0.428794 -3.517776 -0.577792 38 1 0 -0.977621 1.215305 -1.288400 39 1 0 -2.687375 0.059889 -2.521821 40 1 0 -5.989043 -1.241716 0.934562 41 1 0 -5.094207 -0.222242 -3.148232 42 1 0 -3.669144 2.037200 2.221200 43 1 0 3.088555 -1.220916 3.241337 44 1 0 -2.892430 4.325219 -1.171677 45 1 0 5.134688 -1.033715 2.238181 46 1 0 3.046428 -0.042722 -1.385100 47 1 0 7.259813 -0.322972 1.220668 48 1 0 5.191900 0.663946 -2.424862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449750 0.000000 3 F 8.762760 4.686070 0.000000 4 O 4.552194 4.266650 6.300787 0.000000 5 N 4.998672 3.454248 6.051561 2.946318 0.000000 6 N 2.562297 5.328973 8.684828 3.058512 4.809278 7 N 5.875066 4.584253 6.346440 2.791038 1.350654 8 N 7.092638 4.621645 5.844531 4.736278 2.188445 9 N 9.346786 12.803490 15.672252 9.412551 11.061246 10 C 3.817819 2.889305 5.669130 1.408206 2.451613 11 C 2.841048 3.113495 6.370366 2.395020 3.813777 12 C 3.594716 2.911619 6.361370 2.407940 1.444322 13 C 4.995613 2.372571 4.137517 2.423177 2.826855 14 C 3.952387 4.129164 6.394909 2.823237 4.996366 15 C 1.750012 4.154992 7.830606 2.986048 4.289767 16 C 5.229889 1.354393 3.594390 3.737146 3.324368 17 C 6.229945 3.618852 3.615534 2.750674 3.597178 18 C 2.537444 6.247892 9.940303 4.300224 5.625572 19 C 6.547651 2.338995 2.347467 4.868423 4.350720 20 C 7.388830 4.115606 2.358203 4.139395 4.565215 21 C 5.880430 3.494062 5.730447 4.168120 1.341335 22 C 1.713245 6.005390 10.136993 5.044517 5.802272 23 C 7.499471 3.596134 1.341947 4.996553 4.857507 24 C 3.976784 7.614465 11.074621 5.077646 6.584716 25 C 7.019113 5.107450 6.190600 3.989452 2.087004 26 C 4.705459 8.718039 12.390119 6.453247 7.737478 27 C 4.965801 8.014507 10.979101 4.773590 6.635803 28 C 6.079603 9.984706 13.477022 7.366510 8.753918 29 C 6.284877 9.374322 12.186219 5.943247 7.793381 30 C 6.760910 10.282501 13.387287 7.150433 8.781434 31 C 8.185865 11.668259 14.634045 8.373637 10.019362 32 H 2.798470 2.371116 6.083923 3.310067 4.053383 33 H 3.250939 3.881622 7.411987 2.561569 2.075276 34 H 3.284158 2.289590 6.386633 3.355849 2.058567 35 H 4.397630 4.973488 6.941421 2.525637 5.177069 36 H 4.823167 3.943886 5.462247 3.115033 5.120835 37 H 3.893215 4.652494 7.089656 3.850034 5.910943 38 H 5.149734 4.564474 6.345362 0.976535 2.468101 39 H 6.423647 4.494783 4.502162 2.329835 3.843661 40 H 6.965184 2.577868 2.610788 5.841185 5.037716 41 H 8.341818 5.199960 2.600252 4.761888 5.379770 42 H 5.772679 3.066456 5.747528 4.831972 2.128979 43 H 2.450476 6.815091 11.098684 6.078100 6.605102 44 H 7.962786 6.108824 6.626752 4.582518 3.128129 45 H 4.438876 8.707612 12.647341 6.961883 8.000247 46 H 4.889543 7.378006 10.040788 3.832725 5.953110 47 H 6.784794 10.853608 14.480277 8.411418 9.675149 48 H 7.108406 9.841125 12.287007 6.096947 8.087012 6 7 8 9 10 6 N 0.000000 7 N 5.110794 0.000000 8 N 6.974907 2.255872 0.000000 9 N 7.601885 10.680727 12.792901 0.000000 10 C 3.186400 2.945872 4.381532 10.295355 0.000000 11 C 2.482595 4.440179 5.823443 10.022040 1.556673 12 C 3.557324 2.418693 3.596483 10.356492 1.549703 13 C 4.628479 3.311733 4.122453 11.724141 1.531747 14 C 3.005613 5.364308 6.863887 10.068787 2.546175 15 C 1.296835 4.891909 6.459639 8.860337 2.528328 16 C 5.497853 4.145835 4.284185 12.848194 2.570582 17 C 5.438702 3.601350 4.426038 12.079367 2.544257 18 C 1.375514 5.975808 7.781652 6.859523 4.378006 19 C 6.829323 5.037399 4.732720 14.137628 3.860945 20 C 6.781088 4.587534 4.861363 13.430081 3.839363 21 C 6.052656 2.199257 1.323277 12.328120 3.505699 22 C 2.314428 6.419248 7.934499 7.769516 4.751333 23 C 7.358993 5.198164 4.985528 14.378777 4.327198 24 C 2.448084 6.695862 8.660615 5.392015 5.477347 25 C 6.424139 1.323672 1.353376 11.803679 4.038717 26 C 3.733687 7.899833 9.784677 4.832199 6.776213 27 C 2.825934 6.470885 8.604415 4.833608 5.517055 28 C 4.868773 8.756365 10.723427 3.509509 7.868771 29 C 4.210019 7.487014 9.654312 3.510850 6.809623 30 C 5.062120 8.574647 10.666603 2.592255 7.886276 31 C 6.456903 9.706493 11.815695 1.163311 9.201859 32 H 3.327792 4.926738 5.930227 10.928883 2.141692 33 H 2.981130 2.715324 4.210338 9.383358 2.164176 34 H 4.002616 3.298404 3.918115 11.014891 2.202748 35 H 2.761479 5.289203 7.048909 9.264332 2.816825 36 H 4.038821 5.458135 6.746726 11.018199 2.762000 37 H 3.255489 6.374544 7.828779 10.143807 3.496914 38 H 3.746625 1.949967 4.038510 9.594237 1.929475 39 H 5.195729 3.510853 4.766126 11.352466 2.706507 40 H 7.573875 5.859359 5.256449 14.995510 4.724820 41 H 7.517621 5.180964 5.470748 13.819473 4.711035 42 H 6.387430 3.226964 2.153227 12.939486 3.905163 43 H 3.358049 7.254086 8.673425 7.739879 5.764681 44 H 7.138433 2.102534 2.148978 11.992683 4.873244 45 H 4.092714 8.327730 10.063921 5.636372 7.079760 46 H 2.448807 5.697989 7.885776 5.655603 4.721123 47 H 5.836098 9.720616 11.629283 3.489108 8.855952 48 H 4.844102 7.609653 9.827003 3.491539 7.132146 11 12 13 14 15 11 C 0.000000 12 C 2.547041 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064522 0.000000 15 C 1.502534 2.886589 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839805 4.484742 17 C 3.555464 3.639191 1.395836 3.605893 4.887392 18 C 3.664474 4.389086 5.857275 4.277908 2.217011 19 C 4.446542 4.371328 2.449667 4.862391 5.826285 20 C 4.735355 4.796127 2.440002 4.671596 6.147995 21 C 4.801202 2.524270 3.399115 5.990444 5.394749 22 C 3.912906 4.494810 6.150532 4.781160 2.437364 23 C 5.072287 5.065910 2.795582 5.187939 6.518951 24 C 4.922754 5.507421 6.977035 5.317697 3.577233 25 C 5.569643 3.464566 4.004489 6.468576 6.134710 26 C 6.152838 6.663826 8.283705 6.581568 4.721972 27 C 5.196143 5.733989 6.961824 5.365210 4.112858 28 C 7.342175 7.786686 9.376385 7.653926 5.969576 29 C 6.557539 7.004441 8.226411 6.631626 5.498445 30 C 7.519140 7.938120 9.354418 7.678787 6.297105 31 C 8.892409 9.259567 10.647773 8.982222 7.707600 32 H 1.095045 2.810661 2.633803 2.156246 2.114494 33 H 2.845492 1.092554 3.455200 4.183008 2.614588 34 H 2.743409 1.088863 2.863994 4.219255 3.064681 35 H 2.162488 4.181092 3.527939 1.090928 2.736361 36 H 2.169439 4.236365 2.691281 1.093220 3.441727 37 H 2.165440 4.704473 4.010185 1.093115 2.733986 38 H 3.224533 2.416169 2.706048 3.780895 3.728762 39 H 3.736783 3.884628 2.130158 3.600130 4.902581 40 H 5.164536 5.049693 3.426873 5.650916 6.477135 41 H 5.617360 5.709761 3.426457 5.372766 7.003111 42 H 4.964591 2.862946 3.706476 6.236122 5.558667 43 H 4.949956 5.355754 7.149098 5.830946 3.498468 44 H 6.419740 4.447285 4.796912 7.182477 6.979195 45 H 6.339400 6.856960 8.567335 6.880958 4.849528 46 H 4.539972 5.114455 6.099359 4.615104 3.703740 47 H 8.284567 8.701630 10.369796 8.625908 6.868582 48 H 7.022306 7.428776 8.464737 6.967739 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614887 6.749457 0.000000 19 C 1.385699 2.785894 7.978150 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427743 4.096986 6.825550 4.137992 4.716592 22 C 6.641974 7.240445 1.373270 8.004002 8.519679 23 C 2.370551 2.387953 8.610343 1.388810 1.387901 24 C 7.873815 7.706663 1.467802 9.226056 9.082676 25 C 4.591987 4.089795 7.271851 5.188734 4.737246 26 C 9.100428 9.074031 2.508461 10.467573 10.446777 27 C 8.042916 7.454779 2.477650 9.341631 8.830637 28 C 10.285205 10.053370 3.777619 11.642487 11.436586 29 C 9.358333 8.612872 3.757656 10.636995 9.974713 30 C 10.404391 9.850942 4.267309 11.723164 11.226546 31 C 11.743553 11.059590 5.696226 13.045573 12.422515 32 H 2.754752 3.846871 4.315884 3.985657 4.819139 33 H 4.122965 4.469654 3.596001 5.447349 5.720117 34 H 2.911698 4.166775 4.690793 4.193666 5.162766 35 H 4.562707 3.810192 4.071620 5.585364 4.972117 36 H 3.379832 2.976932 5.339481 4.165390 3.831246 37 H 4.564296 4.609380 4.327030 5.531770 5.566468 38 H 3.982917 2.873764 4.853450 5.031551 4.185705 39 H 3.354198 1.084388 6.521958 3.870217 2.150116 40 H 2.154430 3.869675 8.645593 1.083827 3.414256 41 H 3.845930 2.167157 8.856049 3.403839 1.084584 42 H 3.333548 4.594455 7.091775 3.969020 5.093707 43 H 7.559922 8.276316 2.219058 8.913454 9.544028 44 H 5.473020 4.615213 7.990418 5.948511 5.149005 45 H 9.241395 9.482841 2.740999 10.613369 10.831667 46 H 7.261842 6.480064 2.663698 8.514838 7.844599 47 H 11.227884 11.091453 4.656134 12.594744 12.473854 48 H 9.684547 8.681309 4.627465 10.905056 10.006238 21 22 23 24 25 21 C 0.000000 22 C 6.842836 0.000000 23 C 4.711986 8.829525 0.000000 24 C 7.839949 2.537070 9.741533 0.000000 25 C 2.088525 7.646142 5.229488 7.986493 0.000000 26 C 8.939382 3.032442 11.055536 1.403270 9.159098 27 C 7.953756 3.767314 9.664050 1.403350 7.744012 28 C 9.981770 4.413836 12.143818 2.424843 9.988916 29 C 9.106370 4.950757 10.886206 2.425339 8.704182 30 C 10.060094 5.213949 12.070568 2.799762 9.784928 31 C 11.293069 6.619201 13.329899 4.228706 10.867651 32 H 4.795491 4.234894 4.849371 5.688827 5.923086 33 H 3.249921 3.770156 6.103265 4.606510 3.888859 34 H 2.647203 4.478348 5.146707 5.954879 4.132123 35 H 6.301340 4.867792 5.729059 4.859769 6.449898 36 H 5.962644 5.803596 4.329455 6.373691 6.413098 37 H 6.875159 4.699958 5.951095 5.374588 7.496044 38 H 3.674283 5.579267 5.081114 5.525999 3.134635 39 H 4.565089 7.204168 3.375933 7.306901 4.120067 40 H 4.623824 8.522387 2.163735 9.958525 5.918730 41 H 5.530787 9.387017 2.146142 9.745130 5.218673 42 H 1.080783 6.907153 4.801281 8.224928 3.148450 43 H 7.572778 1.081137 9.801650 2.946188 8.439579 44 H 3.133656 8.477957 5.777596 8.568388 1.081138 45 H 9.124883 2.741993 11.319682 2.164045 9.569439 46 H 7.291709 4.025868 8.741350 2.147403 6.972225 47 H 10.867583 5.080313 13.144907 3.409922 10.934135 48 H 9.404262 5.892108 11.020771 3.410621 8.771504 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131356 8.076829 7.509695 8.385240 33 H 5.713129 4.873963 6.801768 6.111477 6.975748 34 H 7.000927 6.394916 8.217624 7.706307 8.531598 35 H 6.181464 4.657372 7.119069 5.837640 6.974683 36 H 7.658882 6.337303 8.712394 7.570766 8.677061 37 H 6.512637 5.579570 7.609824 6.824023 7.748798 38 H 6.866777 5.143685 7.709732 6.217133 7.430220 39 H 8.701444 6.875654 9.571654 7.939875 9.236348 40 H 11.143480 10.181244 12.367779 11.504578 12.536629 41 H 11.132120 9.361620 12.046500 10.424092 11.727620 42 H 9.259533 8.500266 10.384400 9.711271 10.592552 43 H 2.930687 4.310049 4.262440 5.311572 5.294260 44 H 9.743542 8.175377 10.464886 9.016522 10.134565 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876725 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411882 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289153 3.308207 0.000000 34 H 9.893574 2.581753 1.778910 0.000000 35 H 8.214423 3.061767 4.276260 4.721824 0.000000 36 H 9.952027 2.503469 4.739547 4.525265 1.775950 37 H 9.055432 2.485874 4.903288 4.856032 1.774448 38 H 8.593738 4.033014 2.558948 3.472683 3.479187 39 H 10.375975 4.297626 4.507115 4.625216 3.482593 40 H 13.885976 4.520491 6.126591 4.666468 6.468039 41 H 12.858022 5.795952 6.572174 6.167061 5.527159 42 H 11.873671 4.722316 3.645267 2.546038 6.707213 43 H 6.628720 5.174050 4.587255 5.244094 5.930395 44 H 11.122510 6.856451 4.778225 5.183673 7.046418 45 H 4.583721 6.844850 5.933905 7.029170 6.640075 46 H 4.599549 5.557032 4.369397 5.879640 3.815421 47 H 2.672352 8.959030 7.700905 9.066284 8.134724 48 H 2.673253 8.037762 6.593757 8.230476 6.064173 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975795 4.817492 0.000000 39 H 3.111681 4.656192 2.404074 0.000000 40 H 4.982648 6.195485 6.007733 4.953965 0.000000 41 H 4.493341 6.263688 4.740443 2.502964 4.302240 42 H 6.196801 7.013700 4.498567 5.231623 4.217660 43 H 6.850054 5.677416 6.556483 8.259286 9.366131 44 H 7.088530 8.242256 3.653996 4.478613 6.709397 45 H 7.967767 6.712123 7.406428 9.221619 11.201788 46 H 5.509743 4.980453 4.217220 5.846294 9.405219 47 H 9.697579 8.517975 8.747401 10.634818 13.283754 48 H 7.818311 7.245045 6.297502 7.902991 11.829233 41 42 43 44 45 41 H 0.000000 42 H 5.997223 0.000000 43 H 10.429838 7.571162 0.000000 44 H 5.425310 4.165325 9.273969 0.000000 45 H 11.588883 9.324069 2.286488 10.236207 0.000000 46 H 8.331314 7.901290 4.774289 7.375263 4.297798 47 H 13.104169 11.225577 4.721102 11.419153 2.461025 48 H 10.349521 10.099001 6.331080 8.962800 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865459 0.0629597 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644188118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101141999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= 0.000001 0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3488 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3429 3127. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000855 -0.000001313 -0.000000939 2 9 0.000000517 -0.000000744 0.000000649 3 9 -0.000000739 0.000000882 0.000001682 4 8 -0.000000280 0.000000650 0.000000337 5 7 0.000000086 -0.000000117 0.000001858 6 7 -0.000000170 -0.000000307 -0.000000859 7 7 0.000000013 0.000000221 0.000001943 8 7 0.000000175 -0.000000246 0.000002985 9 7 -0.000000675 0.000000486 -0.000002153 10 6 -0.000000402 0.000000103 0.000000623 11 6 0.000000224 -0.000000258 -0.000000632 12 6 0.000000464 -0.000000690 0.000000708 13 6 -0.000000162 0.000000364 0.000000705 14 6 -0.000000412 0.000000558 -0.000000855 15 6 0.000000325 -0.000000319 -0.000001005 16 6 0.000000397 -0.000000106 0.000000916 17 6 -0.000000455 0.000000957 0.000001064 18 6 0.000000519 -0.000000590 -0.000001185 19 6 -0.000000281 0.000000051 0.000001033 20 6 -0.000000721 0.000001150 0.000001260 21 6 0.000000710 -0.000000674 0.000002115 22 6 0.000000633 -0.000001275 -0.000001368 23 6 0.000000007 0.000000754 0.000001718 24 6 0.000000136 -0.000000437 -0.000001546 25 6 0.000000196 0.000000210 0.000002508 26 6 0.000000343 -0.000000705 -0.000001989 27 6 -0.000000226 0.000000224 -0.000001143 28 6 0.000000058 -0.000000525 -0.000002200 29 6 -0.000000337 0.000000470 -0.000001443 30 6 -0.000000262 0.000000104 -0.000001862 31 6 -0.000000107 0.000000468 -0.000002208 32 1 0.000000267 -0.000000531 -0.000000389 33 1 0.000000411 -0.000000542 0.000000602 34 1 0.000000638 -0.000000884 0.000000755 35 1 -0.000000598 0.000000772 -0.000000959 36 1 -0.000000488 0.000000651 -0.000000734 37 1 -0.000000247 0.000000244 -0.000001622 38 1 -0.000000356 0.000000643 0.000000916 39 1 -0.000000809 0.000001308 0.000000895 40 1 0.000000338 -0.000000281 0.000001362 41 1 -0.000000975 0.000001678 0.000001540 42 1 0.000000768 -0.000000936 0.000002150 43 1 0.000001008 -0.000001657 -0.000001549 44 1 -0.000000304 0.000000707 0.000003046 45 1 0.000000706 -0.000001259 -0.000002033 46 1 -0.000000437 0.000000577 -0.000001024 47 1 0.000000396 -0.000000836 -0.000002372 48 1 -0.000000749 0.000000996 -0.000001299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000052 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 17 18 21 DE= -3.46D-11 DEPred=-3.67D-11 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.02D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00131 0.00297 0.00373 0.00413 0.00570 Eigenvalues --- 0.00789 0.01019 0.01297 0.01394 0.01516 Eigenvalues --- 0.01811 0.01823 0.01886 0.02038 0.02049 Eigenvalues --- 0.02060 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02176 0.02181 0.02197 0.02202 0.02205 Eigenvalues --- 0.02223 0.02244 0.02245 0.02254 0.02266 Eigenvalues --- 0.02433 0.02484 0.02511 0.02802 0.04016 Eigenvalues --- 0.04858 0.05129 0.05274 0.05642 0.05669 Eigenvalues --- 0.05690 0.05851 0.06344 0.06621 0.06751 Eigenvalues --- 0.07909 0.08091 0.08437 0.09219 0.12562 Eigenvalues --- 0.14911 0.15332 0.15898 0.15955 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16061 0.16102 0.16287 0.16504 0.17085 Eigenvalues --- 0.17370 0.19311 0.20478 0.21959 0.22176 Eigenvalues --- 0.22653 0.22795 0.23440 0.23918 0.24203 Eigenvalues --- 0.24540 0.24665 0.24854 0.24989 0.25056 Eigenvalues --- 0.25220 0.25317 0.25867 0.26418 0.27709 Eigenvalues --- 0.27867 0.28906 0.29665 0.31198 0.31986 Eigenvalues --- 0.32786 0.33526 0.34225 0.34452 0.34461 Eigenvalues --- 0.34583 0.34643 0.34828 0.35226 0.35340 Eigenvalues --- 0.35353 0.35413 0.35458 0.35510 0.35554 Eigenvalues --- 0.35680 0.35889 0.35989 0.36055 0.36331 Eigenvalues --- 0.36927 0.41339 0.41559 0.42300 0.42742 Eigenvalues --- 0.43042 0.44780 0.44895 0.45300 0.46057 Eigenvalues --- 0.46515 0.46908 0.47399 0.47541 0.48065 Eigenvalues --- 0.48993 0.49074 0.49580 0.49938 0.52102 Eigenvalues --- 0.52661 0.53854 0.55143 0.56421 0.61041 Eigenvalues --- 0.65116 0.65993 1.26645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.83195510D-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: 0.66654 0.33346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 0.00000 -0.00000 2.55943 R4 2.53591 0.00000 -0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 -0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 -0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 -0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 -0.00000 0.00000 0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R44 2.05118 0.00000 -0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 -0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 -0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 0.00000 -0.00000 0.00000 0.00000 2.70031 A1 1.56129 0.00000 0.00000 -0.00000 0.00000 1.56129 A2 1.86070 0.00000 -0.00000 0.00000 -0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 0.00000 2.09113 A4 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 0.00000 -0.00000 2.26762 A6 1.95624 0.00000 -0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 -0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 -0.00000 -0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 -0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 -0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 -0.00000 0.00000 1.94028 A16 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 0.00000 -0.00000 0.00000 0.00000 1.85762 A18 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A19 1.90862 -0.00000 -0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 -0.00000 0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 -0.00000 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 -0.00000 0.00000 -0.00000 1.89802 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 -0.00000 0.00000 0.00000 2.14329 A28 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 0.00000 -0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 0.00000 1.92139 A31 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 -0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 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0.00000 0.00000 1.92734 A55 2.14107 0.00000 -0.00000 -0.00000 -0.00000 2.14107 A56 2.21474 -0.00000 0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 0.00000 -0.00000 0.00000 0.00000 1.92171 A58 2.10959 0.00000 -0.00000 0.00000 -0.00000 2.10959 A59 2.25182 -0.00000 0.00000 -0.00000 0.00000 2.25182 A60 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 -0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A64 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 -0.00000 -0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 -0.00000 0.00000 0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A71 2.07593 -0.00000 -0.00000 -0.00000 -0.00000 2.07593 A72 2.10788 0.00000 -0.00000 0.00000 0.00000 2.10788 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.734638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648182 2.625171 2 9 0 -3.559695 -0.992417 1.760092 3 9 0 -6.957359 -0.900073 -1.465835 4 8 0 -0.770166 0.263988 -1.213840 5 7 0 -2.124548 1.985147 0.756959 6 7 0 1.552753 -1.074006 0.258684 7 7 0 -1.844972 2.693605 -0.358474 8 7 0 -3.712043 3.486069 0.628950 9 7 0 8.602589 0.953157 -1.736077 10 6 0 -1.495267 -0.220715 -0.108248 11 6 0 -0.875460 -1.589153 0.299733 12 6 0 -1.368580 0.791862 1.058036 13 6 0 -2.971496 -0.418793 -0.465682 14 6 0 -0.802953 -2.541052 -0.895487 15 6 0 0.485722 -1.415532 0.911820 16 6 0 -3.933510 -0.789581 0.474206 17 6 0 -3.419597 -0.220226 -1.772638 18 6 0 2.651071 -0.970535 1.080286 19 6 0 -5.275007 -0.957506 0.170317 20 6 0 -4.755527 -0.378304 -2.129774 21 6 0 -3.245012 2.459673 1.321376 22 6 0 2.405816 -1.244623 2.403387 23 6 0 -5.663424 -0.744449 -1.145940 24 6 0 3.937302 -0.573022 0.495449 25 6 0 -2.825481 3.582296 -0.389076 26 6 0 5.135057 -0.651162 1.222391 27 6 0 3.973699 -0.098930 -0.824894 28 6 0 6.336392 -0.258323 0.654179 29 6 0 5.169954 0.295099 -1.404342 30 6 0 6.359044 0.218730 -0.665139 31 6 0 7.595655 0.623393 -1.255837 32 1 0 -1.536795 -2.013757 1.062275 33 1 0 -0.316009 1.058764 1.178586 34 1 0 -1.745606 0.384607 1.994849 35 1 0 -0.130031 -2.139151 -1.654287 36 1 0 -1.793308 -2.675586 -1.338462 37 1 0 -0.428786 -3.517767 -0.577798 38 1 0 -0.977624 1.215315 -1.288390 39 1 0 -2.687369 0.059900 -2.521819 40 1 0 -5.989043 -1.241724 0.934551 41 1 0 -5.094198 -0.222235 -3.148238 42 1 0 -3.669159 2.037185 2.221206 43 1 0 3.088555 -1.220903 3.241338 44 1 0 -2.892448 4.325222 -1.171660 45 1 0 5.134686 -1.033679 2.238193 46 1 0 3.046437 -0.042757 -1.385115 47 1 0 7.259813 -0.322949 1.220675 48 1 0 5.191911 0.663899 -2.424880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686070 0.000000 4 O 4.552188 4.266650 6.300786 0.000000 5 N 4.998665 3.454246 6.051560 2.946318 0.000000 6 N 2.562297 5.328978 8.684828 3.058514 4.809287 7 N 5.875059 4.584250 6.346437 2.791039 1.350654 8 N 7.092631 4.621638 5.844523 4.736277 2.188445 9 N 9.346787 12.803500 15.672252 9.412556 11.061271 10 C 3.817815 2.889305 5.669129 1.408206 2.451613 11 C 2.841048 3.113496 6.370366 2.395020 3.813777 12 C 3.594710 2.911618 6.361370 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952390 4.129164 6.394906 2.823238 4.996366 15 C 1.750012 4.154996 7.830607 2.986046 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324366 17 C 6.229943 3.618852 3.615534 2.750673 3.597178 18 C 2.537444 6.247898 9.940303 4.300223 5.625578 19 C 6.547653 2.338995 2.347467 4.868422 4.350718 20 C 7.388829 4.115605 2.358203 4.139394 4.565214 21 C 5.880424 3.494056 5.730442 4.168119 1.341335 22 C 1.713245 6.005394 10.136994 5.044512 5.802271 23 C 7.499472 3.596134 1.341947 4.996552 4.857506 24 C 3.976784 7.614472 11.074622 5.077648 6.584728 25 C 7.019106 5.107445 6.190594 3.989451 2.087005 26 C 4.705458 8.718043 12.390119 6.453245 7.737481 27 C 4.965801 8.014518 10.979102 4.773598 6.635831 28 C 6.079603 9.984712 13.477022 7.366510 8.753927 29 C 6.284878 9.374332 12.186220 5.943255 7.793411 30 C 6.760910 10.282510 13.387287 7.150438 8.781454 31 C 8.185866 11.668269 14.634045 8.373642 10.019385 32 H 2.798471 2.371119 6.083926 3.310067 4.053382 33 H 3.250930 3.881623 7.411987 2.561568 2.075276 34 H 3.284152 2.289591 6.386635 3.355848 2.058567 35 H 4.397633 4.973487 6.941415 2.525637 5.177069 36 H 4.823169 3.943883 5.462243 3.115036 5.120835 37 H 3.893221 4.652495 7.089655 3.850034 5.910944 38 H 5.149728 4.564473 6.345359 0.976535 2.468102 39 H 6.423644 4.494784 4.502162 2.329835 3.843661 40 H 6.965188 2.577868 2.610788 5.841185 5.037714 41 H 8.341817 5.199960 2.600252 4.761887 5.379770 42 H 5.772674 3.066448 5.747523 4.831970 2.128979 43 H 2.450476 6.815095 11.098685 6.078095 6.605100 44 H 7.962779 6.108819 6.626745 4.582519 3.128129 45 H 4.438876 8.707614 12.647341 6.961878 8.000241 46 H 4.889544 7.378019 10.040789 3.832738 5.953148 47 H 6.784794 10.853612 14.480276 8.411416 9.675152 48 H 7.108407 9.841137 12.287007 6.096959 8.087050 6 7 8 9 10 6 N 0.000000 7 N 5.110804 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601885 10.680753 12.792933 0.000000 10 C 3.186404 2.945873 4.381530 10.295363 0.000000 11 C 2.482595 4.440180 5.823441 10.022039 1.556673 12 C 3.557332 2.418693 3.596482 10.356510 1.549703 13 C 4.628481 3.311732 4.122449 11.724146 1.531746 14 C 3.005609 5.364309 6.863883 10.068779 2.546175 15 C 1.296835 4.891911 6.459640 8.860337 2.528328 16 C 5.497856 4.145833 4.284178 12.848201 2.570582 17 C 5.438701 3.601349 4.426034 12.079367 2.544257 18 C 1.375514 5.975814 7.781660 6.859524 4.378008 19 C 6.829326 5.037397 4.732712 14.137632 3.860945 20 C 6.781087 4.587533 4.861358 13.430080 3.839362 21 C 6.052665 2.199257 1.323277 12.328149 3.505697 22 C 2.314428 6.419246 7.934499 7.769517 4.751331 23 C 7.358993 5.198162 4.985520 14.378778 4.327197 24 C 2.448084 6.695874 8.660630 5.392016 5.477351 25 C 6.424148 1.323672 1.353376 11.803710 4.038716 26 C 3.733688 7.899836 9.784683 4.832199 6.776213 27 C 2.825932 6.470914 8.604447 4.833608 5.517064 28 C 4.868774 8.756373 10.723439 3.509510 7.868773 29 C 4.210018 7.487046 9.654348 3.510851 6.809632 30 C 5.062119 8.574668 10.666628 2.592255 7.886282 31 C 6.456903 9.706517 11.815725 1.163311 9.201866 32 H 3.327792 4.926739 5.930224 10.928882 2.141693 33 H 2.981141 2.715324 4.210339 9.383379 2.164176 34 H 4.002623 3.298404 3.918115 11.014908 2.202748 35 H 2.761477 5.289204 7.048906 9.264325 2.816824 36 H 4.038819 5.458137 6.746722 11.018192 2.762001 37 H 3.255483 6.374545 7.828776 10.143792 3.496914 38 H 3.746631 1.949968 4.038509 9.594250 1.929475 39 H 5.195727 3.510854 4.766123 11.352465 2.706507 40 H 7.573877 5.859356 5.256440 14.995516 4.724819 41 H 7.517619 5.180963 5.470742 13.819469 4.711035 42 H 6.387439 3.226964 2.153227 12.939514 3.905161 43 H 3.358049 7.254082 8.673424 7.739881 5.764679 44 H 7.138442 2.102534 2.148978 11.992717 4.873243 45 H 4.092716 8.327722 10.063916 5.636372 7.079758 46 H 2.448804 5.698031 7.885818 5.655603 4.721137 47 H 5.836098 9.720618 11.629289 3.489108 8.855953 48 H 4.844100 7.609696 9.827050 3.491539 7.132158 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064521 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839804 4.484744 17 C 3.555463 3.639191 1.395836 3.605891 4.887391 18 C 3.664474 4.389092 5.857277 4.277907 2.217011 19 C 4.446543 4.371328 2.449667 4.862388 5.826286 20 C 4.735355 4.796127 2.440002 4.671593 6.147994 21 C 4.801200 2.524270 3.399111 5.990441 5.394750 22 C 3.912906 4.494809 6.150531 4.781161 2.437364 23 C 5.072287 5.065910 2.795582 5.187936 6.518951 24 C 4.922753 5.507431 6.977037 5.317694 3.577233 25 C 5.569643 3.464566 4.004485 6.468574 6.134712 26 C 6.152839 6.663829 8.283705 6.581569 4.721973 27 C 5.196142 5.734011 6.961830 5.365198 4.112858 28 C 7.342176 7.786692 9.376386 7.653925 5.969577 29 C 6.557538 7.004463 8.226416 6.631614 5.498445 30 C 7.519140 7.938135 9.354421 7.678780 6.297105 31 C 8.892409 9.259584 10.647777 8.982214 7.707600 32 H 1.095045 2.810660 2.633805 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743410 1.088863 2.863995 4.219255 3.064683 35 H 2.162488 4.181092 3.527936 1.090928 2.736362 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704473 4.010185 1.093115 2.733986 38 H 3.224533 2.416169 2.706046 3.780896 3.728762 39 H 3.736783 3.884628 2.130158 3.600129 4.902579 40 H 5.164537 5.049694 3.426873 5.650913 6.477138 41 H 5.617359 5.709761 3.426457 5.372762 7.003109 42 H 4.964589 2.862946 3.706472 6.236118 5.558668 43 H 4.949956 5.355752 7.149097 5.830948 3.498468 44 H 6.419740 4.447286 4.796909 7.182476 6.979196 45 H 6.339403 6.856955 8.567334 6.880965 4.849530 46 H 4.539970 5.114484 6.099367 4.615086 3.703739 47 H 8.284568 8.701633 10.369795 8.625910 6.868583 48 H 7.022304 7.428804 8.464744 6.967722 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614890 6.749455 0.000000 19 C 1.385699 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427737 4.096982 6.825558 4.137986 4.716588 22 C 6.641977 7.240443 1.373270 8.004004 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873819 7.706662 1.467802 9.226060 9.082675 25 C 4.591981 4.089791 7.271858 5.188728 4.737241 26 C 9.100430 9.074029 2.508461 10.467575 10.446775 27 C 8.042923 7.454781 2.477650 9.341636 8.830637 28 C 10.285208 10.053368 3.777619 11.642490 11.436584 29 C 9.358340 8.612873 3.757656 10.637001 9.974713 30 C 10.404397 9.850942 4.267309 11.723168 11.226545 31 C 11.743559 11.059590 5.696226 13.045577 12.422514 32 H 2.754754 3.846873 4.315884 3.985659 4.819141 33 H 4.122965 4.469653 3.596009 5.447349 5.720117 34 H 2.911699 4.166777 4.690800 4.193668 5.162768 35 H 4.562704 3.810186 4.071619 5.585359 4.972110 36 H 3.379829 2.976931 5.339480 4.165386 3.831243 37 H 4.564296 4.609378 4.327026 5.531769 5.566467 38 H 3.982915 2.873762 4.853452 5.031548 4.185702 39 H 3.354199 1.084389 6.521955 3.870217 2.150116 40 H 2.154430 3.869675 8.645597 1.083827 3.414256 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333542 4.594452 7.091783 3.969014 5.093704 43 H 7.559924 8.276313 2.219059 8.913457 9.544027 44 H 5.473015 4.615209 7.990425 5.948504 5.149000 45 H 9.241396 9.482839 2.741000 10.613370 10.831665 46 H 7.261851 6.480067 2.663698 8.514844 7.844600 47 H 11.227886 11.091450 4.656134 12.594746 12.473851 48 H 9.684555 8.681311 4.627465 10.905062 10.006238 21 22 23 24 25 21 C 0.000000 22 C 6.842837 0.000000 23 C 4.711981 8.829526 0.000000 24 C 7.839964 2.537071 9.741534 0.000000 25 C 2.088525 7.646141 5.229482 7.986507 0.000000 26 C 8.939387 3.032442 11.055536 1.403270 9.159102 27 C 7.953786 3.767316 9.664052 1.403350 7.744044 28 C 9.981781 4.413835 12.143818 2.424843 9.988927 29 C 9.106403 4.950758 10.886207 2.425339 8.704218 30 C 10.060117 5.213950 12.070569 2.799763 9.784953 31 C 11.293096 6.619202 13.329900 4.228706 10.867680 32 H 4.795489 4.234895 4.849373 5.688827 5.923085 33 H 3.249922 3.770154 6.103265 4.606523 3.888860 34 H 2.647203 4.478348 5.146709 5.954889 4.132123 35 H 6.301337 4.867794 5.729052 4.859766 6.449896 36 H 5.962640 5.803597 4.329452 6.373688 6.413096 37 H 6.875157 4.699959 5.951093 5.374580 7.496043 38 H 3.674282 5.579264 5.081111 5.526005 3.134635 39 H 4.565087 7.204163 3.375933 7.306898 4.120065 40 H 4.623817 8.522391 2.163735 9.958529 5.918723 41 H 5.530784 9.387014 2.146142 9.745127 5.218669 42 H 1.080783 6.907154 4.801276 8.224942 3.148450 43 H 7.572778 1.081137 9.801650 2.946189 8.439577 44 H 3.133656 8.477956 5.777589 8.568403 1.081138 45 H 9.124878 2.741992 11.319681 2.164045 9.569432 46 H 7.291747 4.025870 8.741353 2.147403 6.972268 47 H 10.867588 5.080313 13.144907 3.409922 10.934139 48 H 9.404303 5.892109 11.020773 3.410621 8.771552 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131355 8.076829 7.509694 8.385240 33 H 5.713132 4.873990 6.801776 6.111505 6.975766 34 H 7.000931 6.394936 8.217630 7.706327 8.531612 35 H 6.181467 4.657359 7.119070 5.837627 6.974677 36 H 7.658884 6.337293 8.712394 7.570755 8.677055 37 H 6.512638 5.579550 7.609821 6.824003 7.748786 38 H 6.866777 5.143702 7.709735 6.217151 7.430231 39 H 8.701440 6.875653 9.571650 7.939874 9.236346 40 H 11.143483 10.181250 12.367782 11.504585 12.536635 41 H 11.132117 9.361618 12.046496 10.424089 11.727617 42 H 9.259539 8.500294 10.384411 9.711302 10.592574 43 H 2.930686 4.310051 4.262440 5.311574 5.294261 44 H 9.743547 8.175410 10.464896 9.016560 10.134591 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289173 3.308207 0.000000 34 H 9.893591 2.581752 1.778910 0.000000 35 H 8.214416 3.061767 4.276262 4.721824 0.000000 36 H 9.952021 2.503469 4.739548 4.525265 1.775950 37 H 9.055418 2.485875 4.903289 4.856033 1.774448 38 H 8.593750 4.033015 2.558948 3.472683 3.479186 39 H 10.375973 4.297627 4.507114 4.625218 3.482587 40 H 13.885982 4.520493 6.126591 4.666470 6.468035 41 H 12.858018 5.795954 6.572173 6.167063 5.527152 42 H 11.873697 4.722312 3.645268 2.546038 6.707209 43 H 6.628722 5.174050 4.587252 5.244093 5.930398 44 H 11.122541 6.856450 4.778225 5.183673 7.046416 45 H 4.583721 6.844852 5.933899 7.029166 6.640084 46 H 4.599549 5.557030 4.369434 5.879666 3.815399 47 H 2.672352 8.959031 7.700907 9.066286 8.134727 48 H 2.673254 8.037760 6.593790 8.230502 6.064155 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975797 4.817492 0.000000 39 H 3.111682 4.656191 2.404071 0.000000 40 H 4.982644 6.195485 6.007731 4.953965 0.000000 41 H 4.493339 6.263686 4.740440 2.502964 4.302240 42 H 6.196795 7.013697 4.498566 5.231621 4.217653 43 H 6.850056 5.677418 6.556478 8.259282 9.366136 44 H 7.088529 8.242255 3.653997 4.478611 6.709390 45 H 7.967774 6.712132 7.406423 9.221614 11.201791 46 H 5.509728 4.980424 4.217247 5.846295 9.405226 47 H 9.697581 8.517976 8.747401 10.634814 13.283757 48 H 7.818297 7.245018 6.297526 7.902991 11.829240 41 42 43 44 45 41 H 0.000000 42 H 5.997220 0.000000 43 H 10.429835 7.571163 0.000000 44 H 5.425304 4.165325 9.273966 0.000000 45 H 11.588880 9.324065 2.286483 10.236200 0.000000 46 H 8.331312 7.901326 4.774292 7.375307 4.297798 47 H 13.104165 11.225583 4.721100 11.419157 2.461025 48 H 10.349518 10.099040 6.331083 8.962851 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865462 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642632408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099586141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000796 -0.000001248 -0.000000891 2 9 0.000000544 -0.000000758 0.000000676 3 9 -0.000000667 0.000000900 0.000001711 4 8 -0.000000197 0.000000659 0.000000296 5 7 0.000000186 -0.000000174 0.000001700 6 7 -0.000000105 -0.000000233 -0.000000844 7 7 -0.000000015 0.000000184 0.000001809 8 7 0.000000205 -0.000000242 0.000002777 9 7 -0.000000575 0.000000530 -0.000002199 10 6 -0.000000333 0.000000107 0.000000598 11 6 0.000000189 -0.000000212 -0.000000573 12 6 0.000000448 -0.000000628 0.000000720 13 6 -0.000000165 0.000000317 0.000000789 14 6 -0.000000411 0.000000529 -0.000000879 15 6 0.000000336 -0.000000424 -0.000001041 16 6 0.000000285 -0.000000115 0.000000907 17 6 -0.000000556 0.000000961 0.000000955 18 6 0.000000477 -0.000000573 -0.000001202 19 6 -0.000000266 0.000000069 0.000001004 20 6 -0.000000769 0.000001147 0.000001316 21 6 0.000000659 -0.000000615 0.000002271 22 6 0.000000680 -0.000001332 -0.000001418 23 6 -0.000000017 0.000000729 0.000001686 24 6 0.000000060 -0.000000405 -0.000001559 25 6 0.000000193 0.000000238 0.000002741 26 6 0.000000427 -0.000000730 -0.000001978 27 6 -0.000000228 0.000000251 -0.000001202 28 6 0.000000140 -0.000000494 -0.000002271 29 6 -0.000000288 0.000000491 -0.000001384 30 6 -0.000000159 0.000000115 -0.000001862 31 6 -0.000000412 0.000000361 -0.000002073 32 1 0.000000245 -0.000000514 -0.000000412 33 1 0.000000400 -0.000000530 0.000000614 34 1 0.000000635 -0.000000918 0.000000771 35 1 -0.000000579 0.000000785 -0.000000973 36 1 -0.000000493 0.000000665 -0.000000719 37 1 -0.000000256 0.000000264 -0.000001593 38 1 -0.000000313 0.000000671 0.000000936 39 1 -0.000000798 0.000001287 0.000000902 40 1 0.000000337 -0.000000277 0.000001358 41 1 -0.000000979 0.000001675 0.000001535 42 1 0.000000726 -0.000000963 0.000002219 43 1 0.000001017 -0.000001664 -0.000001549 44 1 -0.000000271 0.000000650 0.000003058 45 1 0.000000701 -0.000001286 -0.000002048 46 1 -0.000000424 0.000000590 -0.000000998 47 1 0.000000362 -0.000000855 -0.000002397 48 1 -0.000000769 0.000001014 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001027 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 0.000000047 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 16 17 18 22 DE= 3.55D-11 DEPred=-7.73D-12 R=-4.59D+00 Trust test=-4.59D+00 RLast= 3.74D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00148 0.00291 0.00374 0.00415 0.00564 Eigenvalues --- 0.00799 0.01016 0.01246 0.01391 0.01517 Eigenvalues --- 0.01808 0.01834 0.01879 0.02045 0.02055 Eigenvalues --- 0.02060 0.02122 0.02130 0.02164 0.02169 Eigenvalues --- 0.02172 0.02180 0.02197 0.02203 0.02204 Eigenvalues --- 0.02223 0.02243 0.02245 0.02254 0.02266 Eigenvalues --- 0.02435 0.02483 0.02511 0.02802 0.04012 Eigenvalues --- 0.04851 0.05111 0.05284 0.05640 0.05669 Eigenvalues --- 0.05691 0.05844 0.06314 0.06604 0.06728 Eigenvalues --- 0.07887 0.08057 0.08413 0.09221 0.12580 Eigenvalues --- 0.14906 0.15326 0.15893 0.15957 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16047 0.16114 0.16261 0.16506 0.17043 Eigenvalues --- 0.17301 0.19343 0.20522 0.21929 0.22148 Eigenvalues --- 0.22636 0.22767 0.23433 0.23911 0.24171 Eigenvalues --- 0.24518 0.24657 0.24836 0.24989 0.25042 Eigenvalues --- 0.25241 0.25317 0.25868 0.26365 0.27707 Eigenvalues --- 0.27905 0.28859 0.29666 0.31250 0.31987 Eigenvalues --- 0.32783 0.33563 0.34228 0.34452 0.34456 Eigenvalues --- 0.34588 0.34635 0.34837 0.35244 0.35340 Eigenvalues --- 0.35356 0.35421 0.35465 0.35512 0.35558 Eigenvalues --- 0.35632 0.35892 0.35994 0.36038 0.36418 Eigenvalues --- 0.36942 0.41206 0.41552 0.42310 0.42752 Eigenvalues --- 0.43252 0.44757 0.44938 0.45286 0.45994 Eigenvalues --- 0.46518 0.46888 0.47362 0.47518 0.47897 Eigenvalues --- 0.48439 0.49073 0.49577 0.49904 0.52081 Eigenvalues --- 0.52665 0.53840 0.55159 0.56422 0.60795 Eigenvalues --- 0.65031 0.66129 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.18143352D-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= 1.47736014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 -0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 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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=-6.139201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648182 2.625175 2 9 0 -3.559692 -0.992411 1.760097 3 9 0 -6.957363 -0.900074 -1.465824 4 8 0 -0.770165 0.263977 -1.213845 5 7 0 -2.124540 1.985149 0.756947 6 7 0 1.552751 -1.074008 0.258687 7 7 0 -1.844960 2.693601 -0.358489 8 7 0 -3.712032 3.486073 0.628925 9 7 0 8.602582 0.953178 -1.736069 10 6 0 -1.495266 -0.220719 -0.108249 11 6 0 -0.875462 -1.589156 0.299738 12 6 0 -1.368576 0.791863 1.058029 13 6 0 -2.971496 -0.418797 -0.465680 14 6 0 -0.802957 -2.541060 -0.895479 15 6 0 0.485721 -1.415535 0.911823 16 6 0 -3.933509 -0.789579 0.474211 17 6 0 -3.419600 -0.220234 -1.772637 18 6 0 2.651069 -0.970537 1.080288 19 6 0 -5.275007 -0.957503 0.170326 20 6 0 -4.755531 -0.378311 -2.129769 21 6 0 -3.245005 2.459679 1.321358 22 6 0 2.405816 -1.244626 2.403389 23 6 0 -5.663426 -0.744451 -1.145931 24 6 0 3.937299 -0.573022 0.495450 25 6 0 -2.825467 3.582294 -0.389098 26 6 0 5.135060 -0.651201 1.222378 27 6 0 3.973689 -0.098886 -0.824876 28 6 0 6.336394 -0.258357 0.654168 29 6 0 5.169943 0.295148 -1.404323 30 6 0 6.359040 0.218741 -0.665133 31 6 0 7.595649 0.623409 -1.255830 32 1 0 -1.536797 -2.013756 1.062282 33 1 0 -0.316004 1.058763 1.178577 34 1 0 -1.745603 0.384614 1.994845 35 1 0 -0.130037 -2.139162 -1.654281 36 1 0 -1.793313 -2.675597 -1.338452 37 1 0 -0.428789 -3.517774 -0.577788 38 1 0 -0.977618 1.215306 -1.288396 39 1 0 -2.687373 0.059887 -2.521820 40 1 0 -5.989042 -1.241717 0.934562 41 1 0 -5.094204 -0.222247 -3.148233 42 1 0 -3.669155 2.037196 2.221189 43 1 0 3.088556 -1.220902 3.241339 44 1 0 -2.892431 4.325216 -1.171685 45 1 0 5.134694 -1.033755 2.238166 46 1 0 3.046423 -0.042684 -1.385088 47 1 0 7.259820 -0.323014 1.220653 48 1 0 5.191895 0.663983 -2.424849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449750 0.000000 3 F 8.762761 4.686071 0.000000 4 O 4.552190 4.266650 6.300788 0.000000 5 N 4.998667 3.454248 6.051561 2.946317 0.000000 6 N 2.562297 5.328974 8.684827 3.058511 4.809280 7 N 5.875060 4.584255 6.346444 2.791037 1.350654 8 N 7.092635 4.621642 5.844522 4.736273 2.188445 9 N 9.346786 12.803492 15.672252 9.412551 11.061250 10 C 3.817817 2.889304 5.669130 1.408206 2.451613 11 C 2.841048 3.113495 6.370366 2.395020 3.813777 12 C 3.594712 2.911618 6.361370 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423178 2.826855 14 C 3.952390 4.129163 6.394907 2.823237 4.996365 15 C 1.750012 4.154993 7.830606 2.986046 4.289767 16 C 5.229889 1.354393 3.594390 3.737146 3.324368 17 C 6.229944 3.618852 3.615534 2.750675 3.597178 18 C 2.537444 6.247894 9.940303 4.300223 5.625573 19 C 6.547651 2.338995 2.347467 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139395 4.565215 21 C 5.880428 3.494058 5.730439 4.168116 1.341335 22 C 1.713245 6.005391 10.136994 5.044514 5.802271 23 C 7.499471 3.596134 1.341947 4.996553 4.857507 24 C 3.976784 7.614466 11.074621 5.077645 6.584719 25 C 7.019108 5.107450 6.190600 3.989448 2.087005 26 C 4.705459 8.718043 12.390120 6.453248 7.737491 27 C 4.965800 8.014506 10.979099 4.773586 6.635795 28 C 6.079603 9.984710 13.477023 7.366512 8.753931 29 C 6.284876 9.374321 12.186218 5.943243 7.793374 30 C 6.760909 10.282503 13.387286 7.150433 8.781437 31 C 8.185865 11.668261 14.634044 8.373637 10.019366 32 H 2.798470 2.371117 6.083925 3.310068 4.053383 33 H 3.250933 3.881622 7.411987 2.561568 2.075275 34 H 3.284154 2.289590 6.386634 3.355848 2.058567 35 H 4.397634 4.973485 6.941415 2.525634 5.177065 36 H 4.823168 3.943883 5.462245 3.115037 5.120836 37 H 3.893219 4.652496 7.089658 3.850032 5.910944 38 H 5.149728 4.564475 6.345366 0.976535 2.468100 39 H 6.423646 4.494783 4.502162 2.329837 3.843660 40 H 6.965185 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761889 5.379770 42 H 5.772679 3.066449 5.747516 4.831968 2.128979 43 H 2.450477 6.815093 11.098685 6.078096 6.605100 44 H 7.962781 6.108825 6.626753 4.582516 3.128129 45 H 4.438877 8.707618 12.647342 6.961886 8.000268 46 H 4.889542 7.378002 10.040785 3.832716 5.953090 47 H 6.784794 10.853614 14.480278 8.411421 9.675167 48 H 7.108405 9.841122 12.287004 6.096942 8.086998 6 7 8 9 10 6 N 0.000000 7 N 5.110795 0.000000 8 N 6.974909 2.255871 0.000000 9 N 7.601885 10.680728 12.792907 0.000000 10 C 3.186401 2.945873 4.381528 10.295357 0.000000 11 C 2.482595 4.440180 5.823440 10.022040 1.556673 12 C 3.557327 2.418693 3.596482 10.356496 1.549703 13 C 4.628480 3.311735 4.122446 11.724142 1.531746 14 C 3.005611 5.364308 6.863881 10.068787 2.546174 15 C 1.296835 4.891908 6.459637 8.860337 2.528328 16 C 5.497854 4.145837 4.284179 12.848195 2.570581 17 C 5.438702 3.601352 4.426029 12.079367 2.544257 18 C 1.375514 5.975807 7.781655 6.859523 4.378007 19 C 6.829324 5.037403 4.732713 14.137629 3.860945 20 C 6.781087 4.587537 4.861353 13.430080 3.839363 21 C 6.052659 2.199257 1.323277 12.328127 3.505695 22 C 2.314428 6.419245 7.934500 7.769515 4.751332 23 C 7.358993 5.198168 4.985518 14.378776 4.327197 24 C 2.448084 6.695862 8.660620 5.392015 5.477348 25 C 6.424139 1.323671 1.353376 11.803681 4.038715 26 C 3.733685 7.899843 9.784695 4.832199 6.776217 27 C 2.825936 6.470872 8.604405 4.833608 5.517053 28 C 4.868772 8.756374 10.723445 3.509510 7.868774 29 C 4.210020 7.487003 9.654304 3.510850 6.809622 30 C 5.062120 8.574647 10.666608 2.592255 7.886277 31 C 6.456904 9.706494 11.815701 1.163311 9.201861 32 H 3.327792 4.926740 5.930225 10.928883 2.141693 33 H 2.981133 2.715322 4.210339 9.383362 2.164176 34 H 4.002619 3.298404 3.918115 11.014895 2.202748 35 H 2.761480 5.289200 7.048900 9.264334 2.816822 36 H 4.038821 5.458138 6.746720 11.018201 2.762002 37 H 3.255485 6.374544 7.828775 10.143801 3.496914 38 H 3.746623 1.949966 4.038506 9.594235 1.929475 39 H 5.195728 3.510855 4.766116 11.352466 2.706507 40 H 7.573875 5.859362 5.256443 14.995511 4.724819 41 H 7.517620 5.180967 5.470736 13.819471 4.711035 42 H 6.387434 3.226964 2.153227 12.939495 3.905158 43 H 3.358048 7.254080 8.673426 7.739877 5.764680 44 H 7.138433 2.102534 2.148978 11.992685 4.873243 45 H 4.092711 8.327748 10.063949 5.636372 7.079765 46 H 2.448812 5.697964 7.885752 5.655602 4.721118 47 H 5.836095 9.720631 11.629308 3.489109 8.855957 48 H 4.844104 7.609634 9.826985 3.491538 7.132143 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064521 0.000000 15 C 1.502534 2.886589 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839804 4.484742 17 C 3.555464 3.639191 1.395836 3.605892 4.887391 18 C 3.664474 4.389088 5.857276 4.277908 2.217011 19 C 4.446542 4.371328 2.449668 4.862389 5.826285 20 C 4.735355 4.796127 2.440002 4.671595 6.147994 21 C 4.801199 2.524270 3.399108 5.990439 5.394749 22 C 3.912906 4.494810 6.150532 4.781161 2.437364 23 C 5.072287 5.065910 2.795582 5.187937 6.518950 24 C 4.922753 5.507424 6.977035 5.317696 3.577232 25 C 5.569642 3.464566 4.004487 6.468573 6.134709 26 C 6.152836 6.663837 8.283707 6.581560 4.721971 27 C 5.196145 5.733983 6.961822 5.365216 4.112859 28 C 7.342174 7.786696 9.376387 7.653919 5.969575 29 C 6.557541 7.004437 8.226409 6.631632 5.498446 30 C 7.519141 7.938123 9.354418 7.678786 6.297105 31 C 8.892410 9.259571 10.647774 8.982221 7.707600 32 H 1.095045 2.810661 2.633804 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183008 2.614588 34 H 2.743411 1.088863 2.863995 4.219256 3.064682 35 H 2.162488 4.181090 3.527934 1.090928 2.736363 36 H 2.169440 4.236366 2.691281 1.093220 3.441727 37 H 2.165441 4.704473 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706049 3.780896 3.728759 39 H 3.736784 3.884628 2.130158 3.600130 4.902581 40 H 5.164535 5.049693 3.426873 5.650913 6.477135 41 H 5.617360 5.709760 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706467 6.236116 5.558668 43 H 4.949956 5.355753 7.149098 5.830948 3.498468 44 H 6.419739 4.447285 4.796911 7.182474 6.979193 45 H 6.339397 6.856977 8.567339 6.880945 4.849526 46 H 4.539977 5.114441 6.099354 4.615119 3.703743 47 H 8.284564 8.701644 10.369799 8.625898 6.868581 48 H 7.022309 7.428766 8.464733 6.967749 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614888 6.749456 0.000000 19 C 1.385699 2.785894 7.978151 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427736 4.096978 6.825554 4.137986 4.716584 22 C 6.641975 7.240445 1.373270 8.004003 8.519678 23 C 2.370551 2.387953 8.610343 1.388810 1.387901 24 C 7.873816 7.706662 1.467802 9.226057 9.082675 25 C 4.591986 4.089791 7.271851 5.188734 4.737244 26 C 9.100431 9.074032 2.508461 10.467576 10.446777 27 C 8.042914 7.454777 2.477650 9.341629 8.830635 28 C 10.285208 10.053370 3.777618 11.642490 11.436586 29 C 9.358332 8.612870 3.757656 10.636995 9.974711 30 C 10.404392 9.850942 4.267309 11.723165 11.226545 31 C 11.743554 11.059590 5.696225 13.045574 12.422514 32 H 2.754753 3.846873 4.315884 3.985658 4.819141 33 H 4.122965 4.469654 3.596004 5.447349 5.720117 34 H 2.911699 4.166776 4.690796 4.193667 5.162767 35 H 4.562703 3.810186 4.071622 5.585359 4.972111 36 H 3.379830 2.976933 5.339481 4.165387 3.831246 37 H 4.564298 4.609380 4.327026 5.531772 5.566469 38 H 3.982919 2.873767 4.853446 5.031553 4.185708 39 H 3.354199 1.084388 6.521957 3.870217 2.150116 40 H 2.154430 3.869676 8.645594 1.083827 3.414257 41 H 3.845930 2.167157 8.856048 3.403839 1.084584 42 H 3.333538 4.594444 7.091781 3.969009 5.093695 43 H 7.559923 8.276314 2.219058 8.913456 9.544028 44 H 5.473020 4.615211 7.990418 5.948512 5.149004 45 H 9.241400 9.482843 2.740999 10.613372 10.831668 46 H 7.261838 6.480059 2.663699 8.514834 7.844596 47 H 11.227888 11.091454 4.656133 12.594747 12.473855 48 H 9.684544 8.681305 4.627465 10.905054 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711978 8.829525 0.000000 24 C 7.839955 2.537070 9.741533 0.000000 25 C 2.088525 7.646140 5.229487 7.986494 0.000000 26 C 8.939399 3.032444 11.055537 1.403270 9.159112 27 C 7.953749 3.767313 9.664048 1.403350 7.743999 28 C 9.981787 4.413836 12.143819 2.424843 9.988929 29 C 9.106365 4.950755 10.886204 2.425339 8.704171 30 C 10.060100 5.213948 12.070567 2.799762 9.784930 31 C 11.293076 6.619200 13.329899 4.228706 10.867653 32 H 4.795489 4.234894 4.849372 5.688827 5.923086 33 H 3.249923 3.770155 6.103265 4.606514 3.888858 34 H 2.647204 4.478349 5.146708 5.954882 4.132124 35 H 6.301333 4.867795 5.729052 4.859770 6.449891 36 H 5.962639 5.803596 4.329453 6.373691 6.413097 37 H 6.875157 4.699957 5.951096 5.374582 7.496042 38 H 3.674279 5.579262 5.081117 5.525996 3.134632 39 H 4.565081 7.204166 3.375933 7.306900 4.120063 40 H 4.623818 8.522388 2.163736 9.958526 5.918730 41 H 5.530778 9.387016 2.146142 9.745128 5.218670 42 H 1.080783 6.907158 4.801269 8.224936 3.148450 43 H 7.572780 1.081137 9.801650 2.946187 8.439575 44 H 3.133656 8.477955 5.777596 8.568389 1.081138 45 H 9.124910 2.741996 11.319683 2.164045 9.569462 46 H 7.291689 4.025866 8.741347 2.147403 6.972199 47 H 10.867606 5.080314 13.144909 3.409922 10.934155 48 H 9.404247 5.892105 11.020768 3.410621 8.771483 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811451 6.131358 8.076827 7.509697 8.385240 33 H 5.713142 4.873956 6.801780 6.111473 6.975752 34 H 7.000938 6.394912 8.217633 7.706304 8.531601 35 H 6.181459 4.657381 7.119066 5.837648 6.974685 36 H 7.658876 6.337311 8.712389 7.570773 8.677062 37 H 6.512622 5.579575 7.609811 6.824027 7.748793 38 H 6.866780 5.143675 7.709735 6.217124 7.430218 39 H 8.701444 6.875651 9.571654 7.939872 9.236347 40 H 11.143482 10.181243 12.367781 11.504577 12.536630 41 H 11.132119 9.361618 12.046499 10.424090 11.727619 42 H 9.259553 8.500261 10.384418 9.711269 10.592560 43 H 2.930689 4.310045 4.262441 5.311568 5.294257 44 H 9.743555 8.175363 10.464898 9.016509 10.134566 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411774 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289157 3.308207 0.000000 34 H 9.893578 2.581754 1.778910 0.000000 35 H 8.214425 3.061767 4.276259 4.721823 0.000000 36 H 9.952028 2.503469 4.739548 4.525266 1.775950 37 H 9.055426 2.485876 4.903288 4.856034 1.774447 38 H 8.593736 4.033015 2.558944 3.472682 3.479183 39 H 10.375974 4.297628 4.507114 4.625217 3.482587 40 H 13.885977 4.520491 6.126591 4.666469 6.468034 41 H 12.858020 5.795954 6.572173 6.167062 5.527152 42 H 11.873680 4.722312 3.645270 2.546039 6.707205 43 H 6.628718 5.174051 4.587253 5.244094 5.930399 44 H 11.122512 6.856451 4.778224 5.183674 7.046411 45 H 4.583722 6.844846 5.933926 7.029187 6.640065 46 H 4.599548 5.557036 4.369379 5.879629 3.815439 47 H 2.672352 8.959027 7.700921 9.066297 8.134717 48 H 2.673253 8.037765 6.593745 8.230468 6.064186 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975800 4.817491 0.000000 39 H 3.111684 4.656193 2.404077 0.000000 40 H 4.982645 6.195487 6.007735 4.953965 0.000000 41 H 4.493342 6.263688 4.740446 2.502964 4.302240 42 H 6.196794 7.013697 4.498563 5.231614 4.217648 43 H 6.850055 5.677417 6.556476 8.259284 9.366133 44 H 7.088530 8.242254 3.653994 4.478609 6.709399 45 H 7.967755 6.712100 7.406435 9.221620 11.201792 46 H 5.509759 4.980470 4.217202 5.846289 9.405216 47 H 9.697571 8.517957 8.747407 10.634819 13.283758 48 H 7.818323 7.245054 6.297489 7.902987 11.829230 41 42 43 44 45 41 H 0.000000 42 H 5.997211 0.000000 43 H 10.429837 7.571167 0.000000 44 H 5.425308 4.165325 9.273964 0.000000 45 H 11.588883 9.324098 2.286495 10.236230 0.000000 46 H 8.331310 7.901274 4.774285 7.375234 4.297798 47 H 13.104168 11.225603 4.721103 11.419173 2.461025 48 H 10.349518 10.098990 6.331075 8.962777 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865462 0.0629597 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2646995746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2103949220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1195 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1461 485. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000847 -0.000001478 -0.000001024 2 9 0.000000505 -0.000000748 0.000000649 3 9 -0.000000531 0.000000907 0.000001766 4 8 -0.000000415 0.000000549 0.000000383 5 7 0.000000197 -0.000000247 0.000001742 6 7 -0.000000030 -0.000000311 -0.000000979 7 7 0.000000127 0.000000292 0.000001949 8 7 0.000000368 -0.000000163 0.000003040 9 7 -0.000000523 0.000000552 -0.000002209 10 6 -0.000000095 0.000000069 0.000000466 11 6 0.000000048 -0.000000121 -0.000000499 12 6 0.000000402 -0.000000513 0.000000806 13 6 -0.000000113 0.000000342 0.000000669 14 6 -0.000000353 0.000000431 -0.000000960 15 6 0.000000272 -0.000000293 -0.000000848 16 6 0.000000198 -0.000000121 0.000000902 17 6 -0.000000502 0.000000963 0.000001058 18 6 0.000000333 -0.000000684 -0.000001291 19 6 0.000000039 0.000000058 0.000001269 20 6 -0.000000648 0.000001175 0.000001317 21 6 0.000000482 -0.000000607 0.000002123 22 6 0.000000694 -0.000001134 -0.000001278 23 6 -0.000000341 0.000000728 0.000001446 24 6 0.000000161 -0.000000399 -0.000001486 25 6 -0.000000133 0.000000151 0.000002590 26 6 0.000000420 -0.000000756 -0.000001877 27 6 -0.000000271 0.000000268 -0.000001356 28 6 0.000000166 -0.000000555 -0.000002016 29 6 -0.000000446 0.000000491 -0.000001480 30 6 -0.000000178 0.000000124 -0.000001902 31 6 -0.000000310 0.000000376 -0.000002138 32 1 0.000000322 -0.000000498 -0.000000484 33 1 0.000000412 -0.000000583 0.000000638 34 1 0.000000641 -0.000000900 0.000000746 35 1 -0.000000579 0.000000785 -0.000000972 36 1 -0.000000479 0.000000687 -0.000000695 37 1 -0.000000281 0.000000284 -0.000001559 38 1 -0.000000400 0.000000646 0.000000893 39 1 -0.000000772 0.000001310 0.000000910 40 1 0.000000268 -0.000000287 0.000001324 41 1 -0.000001000 0.000001673 0.000001516 42 1 0.000000796 -0.000000930 0.000002126 43 1 0.000001002 -0.000001669 -0.000001529 44 1 -0.000000218 0.000000650 0.000003040 45 1 0.000000687 -0.000001230 -0.000002100 46 1 -0.000000418 0.000000549 -0.000000963 47 1 0.000000393 -0.000000824 -0.000002407 48 1 -0.000000745 0.000000991 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001024 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 0.000000040 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 17 18 23 DE= -6.37D-12 DEPred=-6.14D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.58D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00143 0.00290 0.00372 0.00386 0.00571 Eigenvalues --- 0.00782 0.01019 0.01289 0.01393 0.01517 Eigenvalues --- 0.01814 0.01833 0.01880 0.02045 0.02059 Eigenvalues --- 0.02074 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02179 0.02182 0.02197 0.02202 0.02206 Eigenvalues --- 0.02223 0.02244 0.02246 0.02255 0.02267 Eigenvalues --- 0.02436 0.02485 0.02512 0.02803 0.04018 Eigenvalues --- 0.04855 0.05142 0.05287 0.05641 0.05671 Eigenvalues --- 0.05691 0.05844 0.06338 0.06623 0.06719 Eigenvalues --- 0.07883 0.08091 0.08437 0.09213 0.12582 Eigenvalues --- 0.14851 0.15348 0.15912 0.15965 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16019 Eigenvalues --- 0.16038 0.16123 0.16230 0.16508 0.17039 Eigenvalues --- 0.17338 0.19332 0.20490 0.21934 0.22166 Eigenvalues --- 0.22641 0.22782 0.23427 0.23930 0.24123 Eigenvalues --- 0.24563 0.24683 0.24841 0.24989 0.25029 Eigenvalues --- 0.25244 0.25329 0.25871 0.26381 0.27722 Eigenvalues --- 0.27914 0.28864 0.29682 0.31257 0.32020 Eigenvalues --- 0.32751 0.33631 0.34224 0.34451 0.34458 Eigenvalues --- 0.34589 0.34628 0.34839 0.35223 0.35340 Eigenvalues --- 0.35356 0.35425 0.35467 0.35507 0.35559 Eigenvalues --- 0.35568 0.35891 0.35953 0.36041 0.36465 Eigenvalues --- 0.36883 0.41242 0.41563 0.42318 0.42773 Eigenvalues --- 0.43098 0.44763 0.44930 0.45297 0.45958 Eigenvalues --- 0.46516 0.46899 0.47310 0.47510 0.47745 Eigenvalues --- 0.48470 0.49069 0.49561 0.49971 0.52099 Eigenvalues --- 0.52683 0.53876 0.55211 0.56354 0.60697 Eigenvalues --- 0.65087 0.66389 1.26446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.57018385D-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= 1.43367131D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 0.00000 0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92852 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 0.00000 0.00000 0.00000 1.89430 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12138 0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 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0.00000 -0.00000 -0.00000 2.09131 A78 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A79 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A80 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A81 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A82 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 0.00000 0.00000 0.00001 0.00001 0.00521 D2 -3.12388 0.00000 0.00000 0.00001 0.00001 -3.12387 D3 -0.00456 -0.00000 0.00000 -0.00001 -0.00001 -0.00457 D4 3.12555 -0.00000 0.00000 0.00000 0.00000 3.12556 D5 -2.84883 -0.00000 0.00000 -0.00001 -0.00001 -2.84884 D6 -0.76456 -0.00000 0.00000 -0.00001 -0.00001 -0.76457 D7 1.34680 -0.00000 0.00000 -0.00001 -0.00001 1.34679 D8 3.00471 -0.00000 0.00000 -0.00001 -0.00001 3.00470 D9 0.01408 -0.00000 0.00000 -0.00000 -0.00000 0.01408 D10 -1.01428 -0.00000 0.00000 0.00000 0.00000 -1.01428 D11 1.06399 0.00000 0.00000 -0.00000 -0.00000 1.06399 D12 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D13 1.94146 -0.00000 0.00000 -0.00001 -0.00001 1.94146 D14 -2.26345 0.00000 0.00000 -0.00001 -0.00001 -2.26347 D15 -0.19449 -0.00000 0.00000 -0.00001 -0.00001 -0.19451 D16 -0.02143 -0.00000 0.00000 -0.00000 -0.00000 -0.02144 D17 3.12756 0.00000 0.00000 0.00000 0.00000 3.12756 D18 -2.99205 -0.00000 0.00000 0.00001 0.00001 -2.99204 D19 0.15694 0.00000 0.00000 0.00001 0.00001 0.15695 D20 -0.00426 -0.00000 0.00000 -0.00001 -0.00001 -0.00427 D21 3.12435 -0.00000 0.00000 -0.00001 -0.00001 3.12435 D22 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D23 -3.12701 0.00000 0.00000 -0.00000 -0.00000 -3.12701 D24 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D25 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D26 0.01831 0.00000 0.00000 0.00000 0.00000 0.01832 D27 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D30 -0.92722 0.00000 0.00000 -0.00001 -0.00001 -0.92723 D31 1.22881 0.00000 0.00000 -0.00001 -0.00001 1.22881 D32 -3.00413 0.00000 0.00000 -0.00001 -0.00001 -3.00414 D33 -2.99742 -0.00000 0.00000 -0.00000 -0.00000 -2.99743 D34 -0.84139 -0.00000 0.00000 -0.00000 -0.00000 -0.84140 D35 1.20885 -0.00000 0.00000 -0.00000 -0.00000 1.20884 D36 1.17808 -0.00000 0.00000 -0.00001 -0.00001 1.17808 D37 -2.94907 -0.00000 0.00000 -0.00001 -0.00001 -2.94908 D38 -0.89883 -0.00000 0.00000 -0.00001 -0.00001 -0.89884 D39 1.24032 0.00000 0.00000 0.00001 0.00001 1.24033 D40 -0.84054 -0.00000 0.00000 0.00001 0.00001 -0.84053 D41 -2.95018 -0.00000 0.00000 0.00001 0.00001 -2.95017 D42 -2.98597 0.00000 0.00000 0.00001 0.00001 -2.98596 D43 1.21636 -0.00000 0.00000 0.00001 0.00001 1.21637 D44 -0.89328 0.00000 0.00000 0.00001 0.00001 -0.89327 D45 -0.88319 0.00000 0.00000 0.00001 0.00001 -0.88318 D46 -2.96405 0.00000 0.00000 0.00001 0.00001 -2.96404 D47 1.20950 0.00000 0.00000 0.00001 0.00001 1.20950 D48 -3.05104 -0.00000 0.00000 0.00000 0.00000 -3.05104 D49 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D50 1.16226 -0.00000 0.00000 0.00000 0.00000 1.16227 D51 -1.98872 -0.00000 0.00000 0.00000 0.00000 -1.98872 D52 -0.94911 0.00000 0.00000 0.00000 0.00000 -0.94910 D53 2.18309 0.00000 0.00000 0.00000 0.00000 2.18310 D54 1.11617 -0.00000 0.00000 0.00000 0.00000 1.11617 D55 -0.98184 -0.00000 0.00000 0.00000 0.00000 -0.98184 D56 -3.07523 -0.00000 0.00000 0.00000 0.00000 -3.07523 D57 -1.05121 -0.00000 0.00000 0.00000 0.00000 -1.05121 D58 3.13397 -0.00000 0.00000 0.00000 0.00000 3.13397 D59 1.04058 -0.00000 0.00000 0.00000 0.00000 1.04058 D60 -3.12093 0.00000 0.00000 0.00000 0.00000 -3.12093 D61 1.06425 0.00000 0.00000 0.00000 0.00000 1.06425 D62 -1.02915 0.00000 0.00000 0.00000 0.00000 -1.02915 D63 1.88277 -0.00000 0.00000 -0.00002 -0.00002 1.88275 D64 -1.24487 -0.00000 0.00000 -0.00002 -0.00002 -1.24489 D65 -2.23598 -0.00000 0.00000 -0.00002 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3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D86 -3.12562 0.00000 0.00000 -0.00001 -0.00001 -3.12562 D87 3.12968 0.00000 0.00000 0.00001 0.00001 3.12968 D88 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D89 -2.96253 -0.00000 0.00000 -0.00007 -0.00007 -2.96260 D90 0.18148 -0.00000 0.00000 -0.00007 -0.00007 0.18141 D91 0.19484 -0.00000 0.00000 -0.00007 -0.00007 0.19477 D92 -2.94434 -0.00000 0.00000 -0.00007 -0.00007 -2.94441 D93 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D102 0.02424 -0.00000 0.00000 -0.00001 -0.00001 0.02423 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 0.00000 -0.00001 -0.00001 -3.11977 D105 3.13241 0.00000 0.00000 0.00000 0.00000 3.13242 D106 -0.00570 -0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00001 0.00001 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.231199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648160 2.625170 2 9 0 -3.559700 -0.992425 1.760084 3 9 0 -6.957350 -0.900076 -1.465858 4 8 0 -0.770163 0.264012 -1.213825 5 7 0 -2.124563 1.985146 0.756985 6 7 0 1.552758 -1.074005 0.258680 7 7 0 -1.844991 2.693616 -0.358441 8 7 0 -3.712079 3.486046 0.628976 9 7 0 8.602604 0.953107 -1.736095 10 6 0 -1.495267 -0.220704 -0.108241 11 6 0 -0.875456 -1.589143 0.299729 12 6 0 -1.368587 0.791863 1.058052 13 6 0 -2.971493 -0.418786 -0.465683 14 6 0 -0.802946 -2.541033 -0.895499 15 6 0 0.485725 -1.415523 0.911817 16 6 0 -3.933510 -0.789583 0.474198 17 6 0 -3.419589 -0.220212 -1.772640 18 6 0 2.651074 -0.970526 1.080284 19 6 0 -5.275005 -0.957512 0.170302 20 6 0 -4.755517 -0.378293 -2.129784 21 6 0 -3.245039 2.459651 1.321397 22 6 0 2.405815 -1.244600 2.403388 23 6 0 -5.663417 -0.744449 -1.145955 24 6 0 3.937308 -0.573022 0.495445 25 6 0 -2.825513 3.582292 -0.389045 26 6 0 5.135055 -0.651119 1.222403 27 6 0 3.973714 -0.098985 -0.824917 28 6 0 6.336393 -0.258292 0.654188 29 6 0 5.169972 0.295031 -1.404369 30 6 0 6.359055 0.218705 -0.665150 31 6 0 7.595667 0.623354 -1.255852 32 1 0 -1.536791 -2.013755 1.062268 33 1 0 -0.316018 1.058771 1.178603 34 1 0 -1.745609 0.384599 1.994862 35 1 0 -0.130026 -2.139125 -1.654295 36 1 0 -1.793301 -2.675568 -1.338474 37 1 0 -0.428775 -3.517749 -0.577817 38 1 0 -0.977630 1.215338 -1.288371 39 1 0 -2.687360 0.059922 -2.521816 40 1 0 -5.989044 -1.241737 0.934530 41 1 0 -5.094184 -0.222219 -3.148248 42 1 0 -3.669185 2.037150 2.221222 43 1 0 3.088552 -1.220874 3.241340 44 1 0 -2.892484 4.325223 -1.171623 45 1 0 5.134678 -1.033590 2.238223 46 1 0 3.046458 -0.042846 -1.385150 47 1 0 7.259808 -0.322883 1.220697 48 1 0 5.191936 0.663788 -2.424923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449755 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552175 4.266648 6.300786 0.000000 5 N 4.998646 3.454237 6.051559 2.946319 0.000000 6 N 2.562297 5.328987 8.684828 3.058517 4.809304 7 N 5.875041 4.584242 6.346433 2.791041 1.350654 8 N 7.092613 4.621615 5.844500 4.736273 2.188445 9 N 9.346788 12.803515 15.672252 9.412565 11.061314 10 C 3.817806 2.889304 5.669129 1.408205 2.451613 11 C 2.841048 3.113499 6.370365 2.395020 3.813777 12 C 3.594693 2.911616 6.361372 2.407938 1.444322 13 C 4.995606 2.372570 4.137517 2.423177 2.826852 14 C 3.952398 4.129164 6.394899 2.823240 4.996366 15 C 1.750012 4.155001 7.830606 2.986042 4.289771 16 C 5.229889 1.354393 3.594389 3.737145 3.324361 17 C 6.229937 3.618852 3.615534 2.750674 3.597179 18 C 2.537444 6.247905 9.940303 4.300220 5.625587 19 C 6.547653 2.338995 2.347467 4.868422 4.350714 20 C 7.388825 4.115605 2.358203 4.139394 4.565216 21 C 5.880406 3.494036 5.730428 4.168116 1.341335 22 C 1.713244 6.005398 10.136993 5.044500 5.802261 23 C 7.499471 3.596134 1.341946 4.996552 4.857505 24 C 3.976784 7.614482 11.074622 5.077648 6.584748 25 C 7.019089 5.107428 6.190576 3.989449 2.087005 26 C 4.705458 8.718048 12.390117 6.453238 7.737478 27 C 4.965803 8.014536 10.979104 4.773614 6.635888 28 C 6.079603 9.984719 13.477021 7.366506 8.753934 29 C 6.284880 9.374352 12.186222 5.943271 7.793470 30 C 6.760911 10.282524 13.387287 7.150444 8.781489 31 C 8.185867 11.668283 14.634045 8.373650 10.019425 32 H 2.798473 2.371123 6.083927 3.310067 4.053380 33 H 3.250913 3.881623 7.411987 2.561562 2.075276 34 H 3.284133 2.289594 6.386644 3.355848 2.058567 35 H 4.397640 4.973487 6.941405 2.525640 5.177070 36 H 4.823175 3.943881 5.462235 3.115041 5.120834 37 H 3.893234 4.652498 7.089649 3.850036 5.910943 38 H 5.149715 4.564469 6.345355 0.976535 2.468104 39 H 6.423636 4.494784 4.502162 2.329836 3.843665 40 H 6.965191 2.577869 2.610788 5.841185 5.037709 41 H 8.341812 5.199960 2.600252 4.761887 5.379772 42 H 5.772655 3.066424 5.747511 4.831966 2.128978 43 H 2.450475 6.815098 11.098683 6.078081 6.605086 44 H 7.962762 6.108802 6.626723 4.582517 3.128129 45 H 4.438875 8.707613 12.647339 6.961865 8.000214 46 H 4.889546 7.378043 10.040793 3.832768 5.953230 47 H 6.784793 10.853616 14.480273 8.411408 9.675146 48 H 7.108409 9.841161 12.287011 6.096983 8.087131 6 7 8 9 10 6 N 0.000000 7 N 5.110822 0.000000 8 N 6.974933 2.255872 0.000000 9 N 7.601884 10.680802 12.792996 0.000000 10 C 3.186410 2.945873 4.381523 10.295375 0.000000 11 C 2.482595 4.440181 5.823434 10.022038 1.556673 12 C 3.557347 2.418693 3.596482 10.356540 1.549703 13 C 4.628484 3.311729 4.122433 11.724153 1.531746 14 C 3.005602 5.364311 6.863873 10.068763 2.546175 15 C 1.296835 4.891913 6.459639 8.860337 2.528328 16 C 5.497862 4.145826 4.284156 12.848211 2.570581 17 C 5.438701 3.601349 4.426021 12.079369 2.544257 18 C 1.375514 5.975823 7.781673 6.859524 4.378010 19 C 6.829329 5.037390 4.732687 14.137640 3.860945 20 C 6.781085 4.587531 4.861341 13.430079 3.839362 21 C 6.052681 2.199257 1.323276 12.328202 3.505691 22 C 2.314428 6.419236 7.934493 7.769519 4.751324 23 C 7.358994 5.198158 4.985498 14.378780 4.327197 24 C 2.448084 6.695896 8.660657 5.392016 5.477356 25 C 6.424166 1.323671 1.353377 11.803771 4.038711 26 C 3.733691 7.899833 9.784685 4.832199 6.776212 27 C 2.825929 6.470977 8.604514 4.833608 5.517082 28 C 4.868775 8.756381 10.723455 3.509509 7.868774 29 C 4.210015 7.487113 9.654423 3.510851 6.809650 30 C 5.062119 8.574708 10.666677 2.592254 7.886292 31 C 6.456902 9.706562 11.815782 1.163311 9.201876 32 H 3.327791 4.926737 5.930214 10.928881 2.141693 33 H 2.981160 2.715323 4.210342 9.383413 2.164175 34 H 4.002634 3.298405 3.918115 11.014934 2.202750 35 H 2.761470 5.289208 7.048899 9.264309 2.816825 36 H 4.038814 5.458138 6.746707 11.018177 2.762002 37 H 3.255470 6.374547 7.828766 10.143766 3.496915 38 H 3.746642 1.949971 4.038507 9.594275 1.929474 39 H 5.195725 3.510857 4.766116 11.352463 2.706507 40 H 7.573882 5.859348 5.256413 14.995526 4.724819 41 H 7.517615 5.180963 5.470728 13.819464 4.711035 42 H 6.387452 3.226963 2.153227 12.939563 3.905153 43 H 3.358049 7.254068 8.673415 7.739886 5.764671 44 H 7.138460 2.102534 2.148979 11.992783 4.873239 45 H 4.092722 8.327695 10.063891 5.636371 7.079749 46 H 2.448797 5.698124 7.885911 5.655603 4.721164 47 H 5.836101 9.720612 11.629289 3.489108 8.855950 48 H 4.844096 7.609789 9.827152 3.491539 7.132182 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064518 0.000000 15 C 1.502534 2.886592 3.852707 2.488742 0.000000 16 C 3.165664 3.069314 1.395114 3.839801 4.484747 17 C 3.555461 3.639193 1.395836 3.605885 4.887388 18 C 3.664474 4.389099 5.857277 4.277905 2.217011 19 C 4.446543 4.371329 2.449667 4.862384 5.826288 20 C 4.735353 4.796129 2.440002 4.671587 6.147992 21 C 4.801194 2.524269 3.399100 5.990432 5.394750 22 C 3.912906 4.494800 6.150527 4.781165 2.437364 23 C 5.072286 5.065912 2.795582 5.187930 6.518951 24 C 4.922753 5.507446 6.977040 5.317687 3.577233 25 C 5.569639 3.464565 4.004473 6.468569 6.134712 26 C 6.152842 6.663826 8.283704 6.581576 4.721975 27 C 5.196138 5.734053 6.961841 5.365172 4.112856 28 C 7.342177 7.786697 9.376386 7.653927 5.969578 29 C 6.557535 7.004507 8.226428 6.631588 5.498443 30 C 7.519139 7.938160 9.354427 7.678768 6.297105 31 C 8.892408 9.259612 10.647784 8.982200 7.707599 32 H 1.095045 2.810659 2.633806 2.156247 2.114495 33 H 2.845495 1.092554 3.455199 4.183012 2.614594 34 H 2.743411 1.088863 2.864001 4.219256 3.064683 35 H 2.162489 4.181094 3.527932 1.090928 2.736362 36 H 2.169439 4.236366 2.691276 1.093219 3.441726 37 H 2.165440 4.704474 4.010183 1.093115 2.733985 38 H 3.224533 2.416170 2.706042 3.780897 3.728762 39 H 3.736781 3.884631 2.130158 3.600123 4.902575 40 H 5.164538 5.049694 3.426874 5.650910 6.477141 41 H 5.617356 5.709763 3.426457 5.372755 7.003105 42 H 4.964580 2.862945 3.706461 6.236107 5.558667 43 H 4.949955 5.355740 7.149092 5.830953 3.498467 44 H 6.419736 4.447285 4.796896 7.182471 6.979197 45 H 6.339409 6.856934 8.567328 6.880987 4.849535 46 H 4.539963 5.114548 6.099384 4.615042 3.703735 47 H 8.284571 8.701627 10.369793 8.625919 6.868585 48 H 7.022298 7.428862 8.464760 6.967685 6.132356 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614895 6.749452 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094002 2.428118 0.000000 21 C 3.427719 4.096974 6.825569 4.137969 4.716579 22 C 6.641977 7.240436 1.373270 8.004005 8.519672 23 C 2.370551 2.387954 8.610344 1.388810 1.387902 24 C 7.873825 7.706661 1.467802 9.226064 9.082673 25 C 4.591964 4.089780 7.271869 5.188709 4.737227 26 C 9.100432 9.074024 2.508462 10.467576 10.446771 27 C 8.042936 7.454784 2.477650 9.341645 8.830638 28 C 10.285211 10.053364 3.777619 11.642492 11.436580 29 C 9.358353 8.612877 3.757656 10.637011 9.974714 30 C 10.404405 9.850942 4.267310 11.723174 11.226543 31 C 11.743568 11.059591 5.696226 13.045584 12.422512 32 H 2.754757 3.846873 4.315885 3.985662 4.819142 33 H 4.122966 4.469652 3.596019 5.447350 5.720116 34 H 2.911706 4.166783 4.690804 4.193676 5.162776 35 H 4.562701 3.810178 4.071617 5.585353 4.972101 36 H 3.379825 2.976926 5.339478 4.165379 3.831236 37 H 4.564295 4.609374 4.327022 5.531767 5.566461 38 H 3.982911 2.873758 4.853455 5.031544 4.185698 39 H 3.354199 1.084389 6.521950 3.870217 2.150115 40 H 2.154431 3.869675 8.645603 1.083827 3.414256 41 H 3.845930 2.167157 8.856042 3.403839 1.084584 42 H 3.333524 4.594444 7.091793 3.968996 5.093695 43 H 7.559923 8.276305 2.219059 8.913457 9.544021 44 H 5.472998 4.615197 7.990437 5.948484 5.148983 45 H 9.241394 9.482832 2.741001 10.613369 10.831660 46 H 7.261869 6.480075 2.663698 8.514857 7.844604 47 H 11.227886 11.091444 4.656134 12.594746 12.473846 48 H 9.684573 8.681319 4.627466 10.905075 10.006241 21 22 23 24 25 21 C 0.000000 22 C 6.842831 0.000000 23 C 4.711967 8.829524 0.000000 24 C 7.839987 2.537071 9.741535 0.000000 25 C 2.088525 7.646134 5.229465 7.986532 0.000000 26 C 8.939388 3.032441 11.055534 1.403270 9.159103 27 C 7.953847 3.767319 9.664057 1.403350 7.744112 28 C 9.981794 4.413835 12.143817 2.424843 9.988940 29 C 9.106469 4.950761 10.886212 2.425339 8.704294 30 C 10.060160 5.213951 12.070570 2.799763 9.785000 31 C 11.293144 6.619203 13.329902 4.228706 10.867735 32 H 4.795479 4.234896 4.849375 5.688827 5.923078 33 H 3.249926 3.770145 6.103266 4.606542 3.888861 34 H 2.647203 4.478338 5.146718 5.954900 4.132124 35 H 6.301332 4.867798 5.729044 4.859760 6.449893 36 H 5.962628 5.803600 4.329444 6.373683 6.413088 37 H 6.875148 4.699967 5.951089 5.374569 7.496037 38 H 3.674281 5.579254 5.081107 5.526015 3.134634 39 H 4.565084 7.204154 3.375933 7.306894 4.120059 40 H 4.623798 8.522395 2.163735 9.958536 5.918703 41 H 5.530777 9.387007 2.146142 9.745122 5.218657 42 H 1.080783 6.907148 4.801264 8.224964 3.148450 43 H 7.572768 1.081137 9.801648 2.946191 8.439565 44 H 3.133656 8.477948 5.777569 8.568429 1.081138 45 H 9.124854 2.741988 11.319679 2.164045 9.569407 46 H 7.291832 4.025873 8.741360 2.147403 6.972366 47 H 10.867586 5.080311 13.144904 3.409922 10.934137 48 H 9.404391 5.892113 11.020780 3.410621 8.771656 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792195 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717612 3.718336 2.451800 2.452316 1.428944 32 H 6.811457 6.131352 8.076831 7.509690 8.385239 33 H 5.713129 4.874043 6.801781 6.111556 6.975796 34 H 7.000925 6.394972 8.217632 7.706365 8.531633 35 H 6.181475 4.657330 7.119073 5.837598 6.974664 36 H 7.658891 6.337270 8.712396 7.570731 8.677044 37 H 6.512647 5.579509 7.609822 6.823961 7.748765 38 H 6.866773 5.143739 7.709737 6.217188 7.430251 39 H 8.701433 6.875655 9.571644 7.939876 9.236343 40 H 11.143487 10.181262 12.367787 11.504597 12.536643 41 H 11.132111 9.361615 12.046489 10.424085 11.727612 42 H 9.259539 8.500349 10.384422 9.711363 10.592614 43 H 2.930684 4.310057 4.262440 5.311581 5.294265 44 H 9.743548 8.175482 10.464911 9.016641 10.134642 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411775 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289205 3.308208 0.000000 34 H 9.893614 2.581751 1.778910 0.000000 35 H 8.214401 3.061767 4.276265 4.721826 0.000000 36 H 9.952007 2.503468 4.739550 4.525265 1.775950 37 H 9.055393 2.485875 4.903291 4.856032 1.774447 38 H 8.593773 4.033014 2.558945 3.472685 3.479188 39 H 10.375971 4.297628 4.507112 4.625224 3.482579 40 H 13.885991 4.520497 6.126593 4.666478 6.468030 41 H 12.858013 5.795955 6.572172 6.167071 5.527141 42 H 11.873742 4.722299 3.645272 2.546037 6.707201 43 H 6.628726 5.174051 4.587239 5.244079 5.930402 44 H 11.122601 6.856444 4.778226 5.183673 7.046413 45 H 4.583720 6.844859 5.933874 7.029142 6.640106 46 H 4.599549 5.557023 4.369511 5.879719 3.815347 47 H 2.672352 8.959034 7.700901 9.066278 8.134738 48 H 2.673254 8.037755 6.593858 8.230552 6.064113 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975799 4.817493 0.000000 39 H 3.111679 4.656186 2.404069 0.000000 40 H 4.982638 6.195483 6.007727 4.953965 0.000000 41 H 4.493332 6.263679 4.740436 2.502963 4.302240 42 H 6.196780 7.013685 4.498564 5.231617 4.217633 43 H 6.850059 5.677427 6.556466 8.259271 9.366139 44 H 7.088521 8.242250 3.653995 4.478604 6.709368 45 H 7.967794 6.712164 7.406406 9.221606 11.201792 46 H 5.509689 4.980360 4.217307 5.846301 9.405241 47 H 9.697590 8.517989 8.747396 10.634806 13.283760 48 H 7.818261 7.244960 6.297579 7.902996 11.829255 41 42 43 44 45 41 H 0.000000 42 H 5.997214 0.000000 43 H 10.429828 7.571154 0.000000 44 H 5.425289 4.165325 9.273954 0.000000 45 H 11.588874 9.324041 2.286472 10.236174 0.000000 46 H 8.331311 7.901402 4.774300 7.375408 4.297798 47 H 13.104157 11.225582 4.721098 11.419156 2.461024 48 H 10.349516 10.099121 6.331091 8.962964 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865472 0.0629593 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644475191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101428233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2162 1061. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3449 2652. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000657 -0.000000948 -0.000000899 2 9 0.000000496 -0.000000757 0.000000582 3 9 -0.000000878 0.000000864 0.000001649 4 8 -0.000000204 0.000000563 0.000000069 5 7 -0.000000106 -0.000000176 0.000001728 6 7 -0.000000178 -0.000000157 -0.000000635 7 7 -0.000000049 -0.000000095 0.000001576 8 7 0.000000143 -0.000000310 0.000002363 9 7 -0.000000713 0.000000487 -0.000002139 10 6 -0.000000288 0.000000004 0.000000834 11 6 0.000000312 -0.000000211 -0.000000616 12 6 0.000000630 -0.000000536 0.000000652 13 6 -0.000000223 0.000000345 0.000000646 14 6 -0.000000479 0.000000455 -0.000000824 15 6 0.000000397 -0.000000577 -0.000001105 16 6 0.000000405 -0.000000153 0.000001140 17 6 -0.000000543 0.000000989 0.000000943 18 6 0.000000458 -0.000000338 -0.000001157 19 6 -0.000000450 0.000000079 0.000000868 20 6 -0.000000908 0.000001093 0.000001327 21 6 0.000001061 -0.000000601 0.000002356 22 6 0.000000769 -0.000001635 -0.000001461 23 6 0.000000359 0.000000807 0.000001781 24 6 0.000000055 -0.000000454 -0.000001622 25 6 0.000000176 0.000000555 0.000003253 26 6 0.000000477 -0.000000670 -0.000002043 27 6 -0.000000273 0.000000243 -0.000001168 28 6 0.000000014 -0.000000573 -0.000002241 29 6 -0.000000295 0.000000493 -0.000001310 30 6 -0.000000240 0.000000076 -0.000001825 31 6 -0.000000106 0.000000488 -0.000002232 32 1 0.000000227 -0.000000520 -0.000000373 33 1 0.000000374 -0.000000470 0.000000663 34 1 0.000000537 -0.000000985 0.000000716 35 1 -0.000000562 0.000000820 -0.000000980 36 1 -0.000000508 0.000000651 -0.000000748 37 1 -0.000000255 0.000000266 -0.000001627 38 1 -0.000000251 0.000000776 0.000000972 39 1 -0.000000773 0.000001274 0.000000941 40 1 0.000000386 -0.000000283 0.000001394 41 1 -0.000000974 0.000001676 0.000001553 42 1 0.000000619 -0.000000946 0.000002237 43 1 0.000001091 -0.000001686 -0.000001583 44 1 -0.000000281 0.000000607 0.000003066 45 1 0.000000682 -0.000001325 -0.000002008 46 1 -0.000000407 0.000000618 -0.000001004 47 1 0.000000392 -0.000000856 -0.000002387 48 1 -0.000000769 0.000001032 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000093 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 17 18 24 DE= 8.14D-11 DEPred=-2.23D-11 R=-3.65D+00 Trust test=-3.65D+00 RLast= 1.59D-04 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00140 0.00292 0.00373 0.00383 0.00568 Eigenvalues --- 0.00783 0.01014 0.01254 0.01393 0.01517 Eigenvalues --- 0.01811 0.01868 0.01892 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02157 0.02166 0.02169 Eigenvalues --- 0.02180 0.02197 0.02200 0.02204 0.02223 Eigenvalues --- 0.02233 0.02244 0.02249 0.02254 0.02267 Eigenvalues --- 0.02440 0.02483 0.02512 0.02805 0.04012 Eigenvalues --- 0.04857 0.05126 0.05273 0.05641 0.05670 Eigenvalues --- 0.05691 0.05840 0.06289 0.06612 0.06708 Eigenvalues --- 0.07865 0.08061 0.08420 0.09207 0.12618 Eigenvalues --- 0.14797 0.15314 0.15913 0.15964 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16019 Eigenvalues --- 0.16028 0.16129 0.16214 0.16513 0.17027 Eigenvalues --- 0.17296 0.19374 0.20539 0.21872 0.22123 Eigenvalues --- 0.22614 0.22756 0.23414 0.23903 0.24123 Eigenvalues --- 0.24541 0.24669 0.24835 0.24987 0.25019 Eigenvalues --- 0.25254 0.25351 0.25871 0.26337 0.27708 Eigenvalues --- 0.27895 0.28842 0.29710 0.31265 0.32006 Eigenvalues --- 0.32722 0.33637 0.34227 0.34449 0.34456 Eigenvalues --- 0.34591 0.34625 0.34846 0.35227 0.35340 Eigenvalues --- 0.35358 0.35431 0.35467 0.35505 0.35544 Eigenvalues --- 0.35562 0.35894 0.35954 0.36036 0.36506 Eigenvalues --- 0.36928 0.41215 0.41568 0.42320 0.42776 Eigenvalues --- 0.43196 0.44727 0.44904 0.45280 0.45923 Eigenvalues --- 0.46517 0.46841 0.47203 0.47480 0.47659 Eigenvalues --- 0.48426 0.49072 0.49577 0.50037 0.52094 Eigenvalues --- 0.52719 0.53854 0.55258 0.56337 0.60574 Eigenvalues --- 0.65072 0.66460 1.26407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.44517196D-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: 0.43346 0.56654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92852 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 -0.00000 0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 0.00000 -0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 0.00000 -0.00000 0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 -0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 A1 1.56129 -0.00000 -0.00000 0.00000 0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 -0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 -0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 0.00000 1.79011 A9 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90838 0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 -0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 -0.00000 -0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 -0.00000 -0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 -0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 -0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 -0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 -0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 -0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 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D115 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D119 3.13366 0.00000 -0.00000 0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 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=-3.311819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648170 2.625174 2 9 0 -3.559696 -0.992421 1.760090 3 9 0 -6.957357 -0.900077 -1.465840 4 8 0 -0.770165 0.263993 -1.213836 5 7 0 -2.124553 1.985148 0.756962 6 7 0 1.552754 -1.074005 0.258685 7 7 0 -1.844975 2.693607 -0.358469 8 7 0 -3.712052 3.486065 0.628947 9 7 0 8.602593 0.953145 -1.736081 10 6 0 -1.495267 -0.220713 -0.108245 11 6 0 -0.875459 -1.589150 0.299735 12 6 0 -1.368583 0.791863 1.058040 13 6 0 -2.971496 -0.418793 -0.465682 14 6 0 -0.802951 -2.541048 -0.895487 15 6 0 0.485723 -1.415528 0.911821 16 6 0 -3.933510 -0.789584 0.474205 17 6 0 -3.419596 -0.220224 -1.772638 18 6 0 2.651072 -0.970531 1.080287 19 6 0 -5.275007 -0.957510 0.170314 20 6 0 -4.755525 -0.378303 -2.129776 21 6 0 -3.245021 2.459669 1.321375 22 6 0 2.405817 -1.244615 2.403389 23 6 0 -5.663422 -0.744452 -1.145942 24 6 0 3.937304 -0.573022 0.495448 25 6 0 -2.825486 3.582296 -0.389074 26 6 0 5.135059 -0.651166 1.222388 27 6 0 3.973701 -0.098929 -0.824894 28 6 0 6.336395 -0.258330 0.654176 29 6 0 5.169956 0.295097 -1.404343 30 6 0 6.359047 0.218724 -0.665141 31 6 0 7.595658 0.623383 -1.255841 32 1 0 -1.536794 -2.013756 1.062277 33 1 0 -0.316013 1.058767 1.178591 34 1 0 -1.745610 0.384608 1.994852 35 1 0 -0.130032 -2.139144 -1.654287 36 1 0 -1.793307 -2.675586 -1.338459 37 1 0 -0.428780 -3.517762 -0.577799 38 1 0 -0.977624 1.215320 -1.288384 39 1 0 -2.687368 0.059905 -2.521817 40 1 0 -5.989043 -1.241731 0.934547 41 1 0 -5.094196 -0.222233 -3.148239 42 1 0 -3.669171 2.037179 2.221203 43 1 0 3.088556 -1.220892 3.241339 44 1 0 -2.892452 4.325223 -1.171657 45 1 0 5.134688 -1.033684 2.238190 46 1 0 3.046438 -0.042753 -1.385114 47 1 0 7.259816 -0.322959 1.220671 48 1 0 5.191913 0.663898 -2.424881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552183 4.266649 6.300787 0.000000 5 N 4.998659 3.454247 6.051560 2.946318 0.000000 6 N 2.562297 5.328979 8.684828 3.058514 4.809291 7 N 5.875052 4.584252 6.346440 2.791039 1.350654 8 N 7.092626 4.621637 5.844517 4.736275 2.188445 9 N 9.346787 12.803504 15.672253 9.412559 11.061282 10 C 3.817813 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370367 2.395020 3.813778 12 C 3.594704 2.911618 6.361370 2.407939 1.444322 13 C 4.995610 2.372570 4.137517 2.423177 2.826854 14 C 3.952393 4.129161 6.394904 2.823238 4.996365 15 C 1.750012 4.154996 7.830607 2.986044 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324367 17 C 6.229942 3.618852 3.615534 2.750674 3.597177 18 C 2.537444 6.247900 9.940304 4.300222 5.625582 19 C 6.547653 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139394 4.565214 21 C 5.880420 3.494055 5.730437 4.168117 1.341335 22 C 1.713245 6.005396 10.136995 5.044509 5.802270 23 C 7.499472 3.596134 1.341947 4.996553 4.857506 24 C 3.976784 7.614474 11.074622 5.077648 6.584734 25 C 7.019100 5.107447 6.190594 3.989450 2.087005 26 C 4.705459 8.718047 12.390119 6.453245 7.737489 27 C 4.965801 8.014520 10.979102 4.773599 6.635838 28 C 6.079603 9.984716 13.477023 7.366511 8.753936 29 C 6.284878 9.374336 12.186220 5.943257 7.793419 30 C 6.760910 10.282514 13.387288 7.150439 8.781463 31 C 8.185866 11.668273 14.634046 8.373644 10.019395 32 H 2.798471 2.371118 6.083927 3.310067 4.053382 33 H 3.250924 3.881623 7.411986 2.561567 2.075275 34 H 3.284148 2.289591 6.386635 3.355848 2.058567 35 H 4.397637 4.973483 6.941409 2.525635 5.177067 36 H 4.823171 3.943879 5.462241 3.115040 5.120836 37 H 3.893225 4.652495 7.089656 3.850033 5.910944 38 H 5.149722 4.564473 6.345362 0.976535 2.468102 39 H 6.423642 4.494784 4.502162 2.329836 3.843660 40 H 6.965188 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379769 42 H 5.772671 3.066446 5.747516 4.831968 2.128979 43 H 2.450476 6.815097 11.098686 6.078091 6.605098 44 H 7.962773 6.108821 6.626746 4.582518 3.128129 45 H 4.438876 8.707618 12.647342 6.961878 8.000248 46 H 4.889544 7.378021 10.040790 3.832739 5.953153 47 H 6.784793 10.853616 14.480277 8.411416 9.675162 48 H 7.108407 9.841140 12.287008 6.096961 8.087058 6 7 8 9 10 6 N 0.000000 7 N 5.110806 0.000000 8 N 6.974920 2.255872 0.000000 9 N 7.601885 10.680763 12.792948 0.000000 10 C 3.186406 2.945873 4.381528 10.295367 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557337 2.418693 3.596482 10.356519 1.549703 13 C 4.628482 3.311734 4.122444 11.724148 1.531746 14 C 3.005607 5.364309 6.863880 10.068776 2.546175 15 C 1.296835 4.891910 6.459639 8.860337 2.528328 16 C 5.497857 4.145835 4.284175 12.848204 2.570581 17 C 5.438702 3.601350 4.426028 12.079368 2.544257 18 C 1.375514 5.975815 7.781664 6.859523 4.378009 19 C 6.829326 5.037399 4.732709 14.137635 3.860945 20 C 6.781087 4.587534 4.861351 13.430081 3.839362 21 C 6.052669 2.199257 1.323277 12.328163 3.505695 22 C 2.314428 6.419243 7.934500 7.769517 4.751330 23 C 7.358994 5.198164 4.985514 14.378779 4.327197 24 C 2.448084 6.695878 8.660638 5.392016 5.477353 25 C 6.424151 1.323671 1.353376 11.803722 4.038715 26 C 3.733688 7.899841 9.784693 4.832199 6.776216 27 C 2.825933 6.470919 8.604454 4.833608 5.517067 28 C 4.868773 8.756380 10.723451 3.509510 7.868776 29 C 4.210018 7.487053 9.654357 3.510850 6.809636 30 C 5.062120 8.574676 10.666640 2.592255 7.886285 31 C 6.456903 9.706526 11.815738 1.163311 9.201869 32 H 3.327792 4.926739 5.930223 10.928882 2.141693 33 H 2.981146 2.715323 4.210340 9.383389 2.164176 34 H 4.002628 3.298404 3.918115 11.014917 2.202748 35 H 2.761477 5.289202 7.048900 9.264323 2.816823 36 H 4.038819 5.458140 6.746718 11.018190 2.762002 37 H 3.255477 6.374545 7.828774 10.143782 3.496915 38 H 3.746631 1.949968 4.038507 9.594254 1.929475 39 H 5.195727 3.510853 4.766116 11.352465 2.706507 40 H 7.573878 5.859359 5.256437 14.995518 4.724819 41 H 7.517619 5.180964 5.470734 13.819469 4.711035 42 H 6.387444 3.226964 2.153227 12.939529 3.905158 43 H 3.358048 7.254078 8.673425 7.739881 5.764678 44 H 7.138444 2.102534 2.148978 11.992728 4.873243 45 H 4.092715 8.327727 10.063926 5.636372 7.079760 46 H 2.448806 5.698034 7.885822 5.655603 4.721139 47 H 5.836098 9.720626 11.629302 3.489109 8.855956 48 H 4.844101 7.609702 9.827059 3.491539 7.132161 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839802 4.484744 17 C 3.555464 3.639191 1.395836 3.605890 4.887391 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735355 4.796127 2.440002 4.671592 6.147994 21 C 4.801199 2.524270 3.399107 5.990438 5.394751 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065910 2.795582 5.187934 6.518951 24 C 4.922753 5.507437 6.977038 5.317691 3.577233 25 C 5.569642 3.464566 4.004485 6.468573 6.134711 26 C 6.152839 6.663836 8.283707 6.581566 4.721973 27 C 5.196142 5.734017 6.961831 5.365196 4.112858 28 C 7.342175 7.786700 9.376388 7.653921 5.969577 29 C 6.557539 7.004470 8.226419 6.631612 5.498445 30 C 7.519140 7.938143 9.354424 7.678778 6.297105 31 C 8.892409 9.259592 10.647780 8.982211 7.707600 32 H 1.095045 2.810660 2.633806 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614591 34 H 2.743411 1.088863 2.863996 4.219256 3.064684 35 H 2.162488 4.181092 3.527932 1.090928 2.736363 36 H 2.169440 4.236367 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416169 2.706047 3.780896 3.728759 39 H 3.736784 3.884627 2.130158 3.600129 4.902579 40 H 5.164536 5.049693 3.426873 5.650911 6.477138 41 H 5.617360 5.709760 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706467 6.236115 5.558670 43 H 4.949956 5.355751 7.149097 5.830949 3.498468 44 H 6.419740 4.447286 4.796908 7.182475 6.979195 45 H 6.339402 6.856962 8.567335 6.880962 4.849530 46 H 4.539971 5.114490 6.099368 4.615086 3.703740 47 H 8.284567 8.701641 10.369797 8.625906 6.868583 48 H 7.022304 7.428811 8.464746 6.967720 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749455 0.000000 19 C 1.385699 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427734 4.096977 6.825563 4.137983 4.716583 22 C 6.641978 7.240442 1.373270 8.004005 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873821 7.706662 1.467802 9.226061 9.082675 25 C 4.591982 4.089789 7.271860 5.188729 4.737240 26 C 9.100433 9.074029 2.508461 10.467577 10.446775 27 C 8.042925 7.454781 2.477650 9.341637 8.830637 28 C 10.285210 10.053369 3.777619 11.642492 11.436585 29 C 9.358342 8.612874 3.757656 10.637003 9.974713 30 C 10.404399 9.850943 4.267309 11.723170 11.226545 31 C 11.743562 11.059591 5.696226 13.045580 12.422514 32 H 2.754755 3.846875 4.315884 3.985660 4.819143 33 H 4.122966 4.469653 3.596013 5.447350 5.720116 34 H 2.911700 4.166777 4.690804 4.193669 5.162768 35 H 4.562700 3.810182 4.071620 5.585355 4.972106 36 H 3.379826 2.976933 5.339480 4.165383 3.831244 37 H 4.564297 4.609379 4.327022 5.531770 5.566468 38 H 3.982916 2.873763 4.853450 5.031550 4.185704 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333537 4.594445 7.091789 3.969008 5.093696 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473016 4.615208 7.990426 5.948506 5.148999 45 H 9.241399 9.482839 2.741000 10.613372 10.831666 46 H 7.261852 6.480067 2.663699 8.514845 7.844600 47 H 11.227889 11.091451 4.656133 12.594748 12.473852 48 H 9.684557 8.681312 4.627465 10.905064 10.006238 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711976 8.829526 0.000000 24 C 7.839971 2.537071 9.741534 0.000000 25 C 2.088525 7.646140 5.229482 7.986511 0.000000 26 C 8.939397 3.032442 11.055537 1.403270 9.159109 27 C 7.953793 3.767315 9.664052 1.403350 7.744049 28 C 9.981793 4.413836 12.143819 2.424843 9.988936 29 C 9.106412 4.950758 10.886208 2.425339 8.704226 30 C 10.060129 5.213949 12.070570 2.799763 9.784962 31 C 11.293108 6.619202 13.329901 4.228706 10.867690 32 H 4.795488 4.234895 4.849374 5.688827 5.923085 33 H 3.249923 3.770154 6.103265 4.606530 3.888859 34 H 2.647203 4.478350 5.146709 5.954895 4.132124 35 H 6.301333 4.867796 5.729047 4.859766 6.449892 36 H 5.962637 5.803597 4.329450 6.373687 6.413097 37 H 6.875156 4.699959 5.951094 5.374573 7.496042 38 H 3.674281 5.579260 5.081113 5.526005 3.134634 39 H 4.565082 7.204162 3.375933 7.306898 4.120062 40 H 4.623814 8.522393 2.163736 9.958531 5.918725 41 H 5.530777 9.387014 2.146142 9.745126 5.218666 42 H 1.080783 6.907159 4.801269 8.224952 3.148450 43 H 7.572779 1.081137 9.801651 2.946189 8.439574 44 H 3.133656 8.477953 5.777589 8.568407 1.081138 45 H 9.124889 2.741992 11.319682 2.164045 9.569439 46 H 7.291753 4.025870 8.741353 2.147403 6.972271 47 H 10.867601 5.080313 13.144908 3.409922 10.934149 48 H 9.404312 5.892109 11.020773 3.410621 8.771559 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131356 8.076828 7.509694 8.385239 33 H 5.713140 4.873998 6.801785 6.111514 6.975776 34 H 7.000938 6.394942 8.217638 7.706335 8.531621 35 H 6.181466 4.657359 7.119069 5.837626 6.974676 36 H 7.658881 6.337293 8.712391 7.570755 8.677054 37 H 6.512630 5.579544 7.609812 6.823995 7.748778 38 H 6.866778 5.143703 7.709737 6.217153 7.430234 39 H 8.701440 6.875653 9.571651 7.939875 9.236346 40 H 11.143485 10.181252 12.367785 11.504587 12.536637 41 H 11.132116 9.361617 12.046496 10.424088 11.727617 42 H 9.259551 8.500302 10.384424 9.711313 10.592588 43 H 2.930687 4.310050 4.262440 5.311574 5.294261 44 H 9.743553 8.175415 10.464904 9.016567 10.134600 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289183 3.308207 0.000000 34 H 9.893599 2.581752 1.778910 0.000000 35 H 8.214415 3.061767 4.276262 4.721824 0.000000 36 H 9.952019 2.503468 4.739550 4.525265 1.775950 37 H 9.055409 2.485876 4.903289 4.856034 1.774447 38 H 8.593754 4.033015 2.558946 3.472683 3.479184 39 H 10.375973 4.297630 4.507113 4.625218 3.482584 40 H 13.885984 4.520494 6.126591 4.666470 6.468030 41 H 12.858018 5.795956 6.572172 6.167063 5.527147 42 H 11.873711 4.722310 3.645270 2.546039 6.707205 43 H 6.628722 5.174051 4.587251 5.244094 5.930401 44 H 11.122551 6.856451 4.778224 5.183673 7.046412 45 H 4.583721 6.844851 5.933907 7.029173 6.640083 46 H 4.599549 5.557031 4.369441 5.879672 3.815400 47 H 2.672352 8.959030 7.700917 9.066295 8.134726 48 H 2.673254 8.037761 6.593799 8.230509 6.064154 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975801 4.817492 0.000000 39 H 3.111686 4.656192 2.404073 0.000000 40 H 4.982640 6.195485 6.007732 4.953965 0.000000 41 H 4.493341 6.263687 4.740441 2.502963 4.302240 42 H 6.196791 7.013695 4.498564 5.231614 4.217647 43 H 6.850056 5.677419 6.556473 8.259280 9.366137 44 H 7.088530 8.242254 3.653996 4.478608 6.709392 45 H 7.967771 6.712125 7.406423 9.221614 11.201793 46 H 5.509730 4.980420 4.217248 5.846295 9.405227 47 H 9.697578 8.517967 8.747403 10.634814 13.283759 48 H 7.818297 7.245011 6.297529 7.902992 11.829242 41 42 43 44 45 41 H 0.000000 42 H 5.997212 0.000000 43 H 10.429835 7.571167 0.000000 44 H 5.425303 4.165325 9.273962 0.000000 45 H 11.588880 9.324078 2.286485 10.236206 0.000000 46 H 8.331311 7.901332 4.774292 7.375309 4.297798 47 H 13.104164 11.225598 4.721101 11.419166 2.461024 48 H 10.349517 10.099049 6.331082 8.962858 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642674335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099627892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2572. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1299 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2572. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000829 -0.000001415 -0.000000967 2 9 0.000000545 -0.000000763 0.000000699 3 9 -0.000000515 0.000000909 0.000001769 4 8 -0.000000341 0.000000626 0.000000358 5 7 0.000000165 -0.000000241 0.000001642 6 7 0.000000012 -0.000000257 -0.000000972 7 7 0.000000125 0.000000290 0.000001915 8 7 0.000000296 -0.000000186 0.000003031 9 7 -0.000000529 0.000000543 -0.000002222 10 6 -0.000000096 0.000000092 0.000000437 11 6 0.000000061 -0.000000127 -0.000000510 12 6 0.000000401 -0.000000521 0.000000808 13 6 -0.000000153 0.000000312 0.000000753 14 6 -0.000000360 0.000000463 -0.000000952 15 6 0.000000305 -0.000000354 -0.000000882 16 6 0.000000159 -0.000000115 0.000000856 17 6 -0.000000570 0.000000956 0.000000976 18 6 0.000000347 -0.000000674 -0.000001283 19 6 -0.000000038 0.000000063 0.000001187 20 6 -0.000000671 0.000001166 0.000001344 21 6 0.000000519 -0.000000617 0.000002254 22 6 0.000000681 -0.000001176 -0.000001308 23 6 -0.000000308 0.000000722 0.000001493 24 6 0.000000176 -0.000000388 -0.000001493 25 6 0.000000024 0.000000108 0.000002551 26 6 0.000000371 -0.000000754 -0.000001912 27 6 -0.000000271 0.000000254 -0.000001279 28 6 0.000000165 -0.000000534 -0.000002080 29 6 -0.000000398 0.000000494 -0.000001465 30 6 -0.000000179 0.000000123 -0.000001910 31 6 -0.000000350 0.000000375 -0.000002089 32 1 0.000000276 -0.000000498 -0.000000449 33 1 0.000000404 -0.000000561 0.000000632 34 1 0.000000644 -0.000000932 0.000000764 35 1 -0.000000583 0.000000788 -0.000000963 36 1 -0.000000488 0.000000689 -0.000000700 37 1 -0.000000277 0.000000282 -0.000001555 38 1 -0.000000329 0.000000643 0.000000929 39 1 -0.000000788 0.000001289 0.000000916 40 1 0.000000286 -0.000000283 0.000001326 41 1 -0.000000995 0.000001673 0.000001527 42 1 0.000000767 -0.000000951 0.000002148 43 1 0.000000996 -0.000001660 -0.000001555 44 1 -0.000000237 0.000000669 0.000003021 45 1 0.000000688 -0.000001244 -0.000002102 46 1 -0.000000423 0.000000556 -0.000000972 47 1 0.000000397 -0.000000826 -0.000002411 48 1 -0.000000741 0.000000992 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003031 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 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 16 17 18 25 DE= -9.73D-11 DEPred=-3.31D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 9.23D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00122 0.00280 0.00372 0.00391 0.00575 Eigenvalues --- 0.00774 0.01016 0.01287 0.01395 0.01516 Eigenvalues --- 0.01815 0.01866 0.01885 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02138 0.02164 0.02169 Eigenvalues --- 0.02180 0.02196 0.02199 0.02203 0.02221 Eigenvalues --- 0.02235 0.02244 0.02251 0.02257 0.02267 Eigenvalues --- 0.02440 0.02488 0.02514 0.02807 0.04018 Eigenvalues --- 0.04855 0.05150 0.05282 0.05641 0.05671 Eigenvalues --- 0.05691 0.05837 0.06339 0.06634 0.06705 Eigenvalues --- 0.07872 0.08092 0.08441 0.09200 0.12636 Eigenvalues --- 0.14759 0.15395 0.15923 0.15974 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16022 Eigenvalues --- 0.16029 0.16127 0.16211 0.16522 0.17013 Eigenvalues --- 0.17325 0.19367 0.20525 0.21914 0.22161 Eigenvalues --- 0.22642 0.22773 0.23409 0.23932 0.24078 Eigenvalues --- 0.24573 0.24674 0.24848 0.24990 0.25018 Eigenvalues --- 0.25256 0.25372 0.25876 0.26363 0.27716 Eigenvalues --- 0.27897 0.28848 0.29711 0.31285 0.32039 Eigenvalues --- 0.32722 0.33700 0.34223 0.34450 0.34455 Eigenvalues --- 0.34593 0.34633 0.34848 0.35257 0.35340 Eigenvalues --- 0.35359 0.35435 0.35463 0.35510 0.35547 Eigenvalues --- 0.35566 0.35892 0.35929 0.36043 0.36577 Eigenvalues --- 0.36912 0.41193 0.41580 0.42324 0.42796 Eigenvalues --- 0.43179 0.44764 0.44908 0.45299 0.45942 Eigenvalues --- 0.46515 0.46868 0.47179 0.47483 0.47661 Eigenvalues --- 0.48523 0.49081 0.49566 0.50132 0.52107 Eigenvalues --- 0.52707 0.53883 0.55213 0.56322 0.60597 Eigenvalues --- 0.65066 0.66752 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.53353218D-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: 0.72121 0.27879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 0.00000 2.55943 R4 2.53591 0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 -0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 -0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 -0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 -0.00000 0.00000 0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 -0.00000 0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 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-3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.200602D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648163 2.625174 2 9 0 -3.559698 -0.992428 1.760087 3 9 0 -6.957355 -0.900079 -1.465848 4 8 0 -0.770164 0.264000 -1.213831 5 7 0 -2.124558 1.985147 0.756970 6 7 0 1.552756 -1.074004 0.258684 7 7 0 -1.844980 2.693610 -0.358459 8 7 0 -3.712061 3.486060 0.628956 9 7 0 8.602597 0.953129 -1.736088 10 6 0 -1.495268 -0.220710 -0.108243 11 6 0 -0.875458 -1.589147 0.299734 12 6 0 -1.368587 0.791863 1.058045 13 6 0 -2.971495 -0.418791 -0.465682 14 6 0 -0.802949 -2.541042 -0.895489 15 6 0 0.485724 -1.415525 0.911821 16 6 0 -3.933510 -0.789587 0.474202 17 6 0 -3.419594 -0.220219 -1.772639 18 6 0 2.651073 -0.970528 1.080287 19 6 0 -5.275006 -0.957515 0.170309 20 6 0 -4.755523 -0.378299 -2.129779 21 6 0 -3.245028 2.459664 1.321381 22 6 0 2.405817 -1.244608 2.403389 23 6 0 -5.663421 -0.744453 -1.145948 24 6 0 3.937305 -0.573021 0.495447 25 6 0 -2.825493 3.582296 -0.389064 26 6 0 5.135058 -0.651152 1.222392 27 6 0 3.973705 -0.098946 -0.824901 28 6 0 6.336395 -0.258320 0.654178 29 6 0 5.169962 0.295075 -1.404352 30 6 0 6.359050 0.218717 -0.665145 31 6 0 7.595662 0.623371 -1.255846 32 1 0 -1.536792 -2.013755 1.062275 33 1 0 -0.316017 1.058769 1.178598 34 1 0 -1.745614 0.384604 1.994855 35 1 0 -0.130031 -2.139136 -1.654289 36 1 0 -1.793304 -2.675581 -1.338462 37 1 0 -0.428776 -3.517757 -0.577804 38 1 0 -0.977624 1.215327 -1.288377 39 1 0 -2.687366 0.059913 -2.521816 40 1 0 -5.989043 -1.241739 0.934540 41 1 0 -5.094192 -0.222227 -3.148242 42 1 0 -3.669179 2.037171 2.221208 43 1 0 3.088555 -1.220883 3.241340 44 1 0 -2.892459 4.325225 -1.171645 45 1 0 5.134686 -1.033655 2.238200 46 1 0 3.046445 -0.042781 -1.385126 47 1 0 7.259814 -0.322938 1.220678 48 1 0 5.191921 0.663862 -2.424895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552179 4.266649 6.300788 0.000000 5 N 4.998653 3.454247 6.051559 2.946318 0.000000 6 N 2.562297 5.328981 8.684828 3.058514 4.809296 7 N 5.875046 4.584252 6.346439 2.791038 1.350654 8 N 7.092621 4.621637 5.844515 4.736274 2.188445 9 N 9.346788 12.803509 15.672253 9.412561 11.061296 10 C 3.817810 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370366 2.395020 3.813778 12 C 3.594699 2.911619 6.361370 2.407939 1.444322 13 C 4.995609 2.372570 4.137517 2.423177 2.826853 14 C 3.952396 4.129159 6.394903 2.823239 4.996365 15 C 1.750012 4.154997 7.830607 2.986043 4.289770 16 C 5.229889 1.354393 3.594390 3.737146 3.324367 17 C 6.229941 3.618852 3.615534 2.750675 3.597176 18 C 2.537444 6.247902 9.940304 4.300221 5.625585 19 C 6.547653 2.338995 2.347468 4.868423 4.350719 20 C 7.388828 4.115605 2.358203 4.139395 4.565213 21 C 5.880415 3.494055 5.730436 4.168117 1.341335 22 C 1.713245 6.005397 10.136995 5.044505 5.802268 23 C 7.499472 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614478 11.074622 5.077647 6.584741 25 C 7.019094 5.107446 6.190592 3.989450 2.087005 26 C 4.705459 8.718048 12.390119 6.453242 7.737488 27 C 4.965802 8.014526 10.979103 4.773604 6.635856 28 C 6.079603 9.984718 13.477023 7.366509 8.753939 29 C 6.284879 9.374342 12.186221 5.943261 7.793438 30 C 6.760911 10.282518 13.387288 7.150441 8.781475 31 C 8.185866 11.668278 14.634046 8.373646 10.019409 32 H 2.798472 2.371118 6.083928 3.310067 4.053382 33 H 3.250917 3.881623 7.411986 2.561566 2.075275 34 H 3.284143 2.289592 6.386636 3.355848 2.058567 35 H 4.397639 4.973481 6.941406 2.525636 5.177067 36 H 4.823173 3.943876 5.462239 3.115042 5.120835 37 H 3.893230 4.652494 7.089655 3.850034 5.910944 38 H 5.149716 4.564474 6.345362 0.976535 2.468102 39 H 6.423641 4.494784 4.502162 2.329837 3.843659 40 H 6.965189 2.577868 2.610789 5.841185 5.037715 41 H 8.341815 5.199959 2.600252 4.761888 5.379768 42 H 5.772667 3.066445 5.747514 4.831968 2.128979 43 H 2.450476 6.815098 11.098686 6.078087 6.605095 44 H 7.962767 6.108821 6.626744 4.582517 3.128129 45 H 4.438876 8.707617 12.647342 6.961873 8.000240 46 H 4.889545 7.378029 10.040791 3.832748 5.953179 47 H 6.784793 10.853617 14.480276 8.411413 9.675161 48 H 7.108407 9.841148 12.287009 6.096968 8.087084 6 7 8 9 10 6 N 0.000000 7 N 5.110811 0.000000 8 N 6.974925 2.255872 0.000000 9 N 7.601885 10.680777 12.792966 0.000000 10 C 3.186408 2.945873 4.381527 10.295371 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557342 2.418693 3.596482 10.356530 1.549703 13 C 4.628483 3.311733 4.122443 11.724151 1.531746 14 C 3.005605 5.364309 6.863879 10.068771 2.546174 15 C 1.296835 4.891910 6.459640 8.860337 2.528328 16 C 5.497859 4.145834 4.284174 12.848207 2.570581 17 C 5.438702 3.601349 4.426025 12.079369 2.544257 18 C 1.375514 5.975817 7.781667 6.859524 4.378010 19 C 6.829327 5.037399 4.732707 14.137637 3.860945 20 C 6.781087 4.587533 4.861348 13.430081 3.839362 21 C 6.052674 2.199257 1.323277 12.328179 3.505694 22 C 2.314428 6.419240 7.934498 7.769518 4.751329 23 C 7.358994 5.198164 4.985512 14.378780 4.327197 24 C 2.448084 6.695884 8.660645 5.392016 5.477355 25 C 6.424155 1.323671 1.353376 11.803739 4.038715 26 C 3.733688 7.899839 9.784693 4.832199 6.776215 27 C 2.825932 6.470938 8.604474 4.833608 5.517073 28 C 4.868774 8.756381 10.723455 3.509510 7.868776 29 C 4.210017 7.487073 9.654380 3.510850 6.809641 30 C 5.062120 8.574688 10.666654 2.592255 7.886289 31 C 6.456903 9.706540 11.815755 1.163311 9.201873 32 H 3.327791 4.926739 5.930222 10.928882 2.141693 33 H 2.981153 2.715322 4.210340 9.383403 2.164176 34 H 4.002633 3.298404 3.918115 11.014928 2.202749 35 H 2.761475 5.289202 7.048899 9.264318 2.816822 36 H 4.038817 5.458140 6.746717 11.018186 2.762002 37 H 3.255474 6.374545 7.828773 10.143773 3.496915 38 H 3.746632 1.949968 4.038507 9.594260 1.929475 39 H 5.195727 3.510853 4.766114 11.352465 2.706507 40 H 7.573879 5.859358 5.256436 14.995521 4.724819 41 H 7.517618 5.180963 5.470732 13.819467 4.711035 42 H 6.387449 3.226964 2.153227 12.939545 3.905157 43 H 3.358048 7.254073 8.673422 7.739882 5.764676 44 H 7.138449 2.102534 2.148978 11.992746 4.873242 45 H 4.092717 8.327718 10.063917 5.636372 7.079757 46 H 2.448804 5.698062 7.885851 5.655603 4.721148 47 H 5.836099 9.720623 11.629301 3.489109 8.855955 48 H 4.844099 7.609731 9.827090 3.491539 7.132169 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484745 17 C 3.555464 3.639191 1.395836 3.605890 4.887390 18 C 3.664474 4.389098 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862384 5.826287 20 C 4.735355 4.796127 2.440002 4.671591 6.147994 21 C 4.801198 2.524270 3.399106 5.990437 5.394751 22 C 3.912906 4.494807 6.150531 4.781163 2.437364 23 C 5.072287 5.065910 2.795582 5.187933 6.518951 24 C 4.922753 5.507442 6.977039 5.317689 3.577233 25 C 5.569642 3.464566 4.004483 6.468572 6.134711 26 C 6.152840 6.663836 8.283707 6.581568 4.721973 27 C 5.196141 5.734031 6.961835 5.365188 4.112857 28 C 7.342176 7.786703 9.376388 7.653922 5.969577 29 C 6.557537 7.004485 8.226422 6.631604 5.498444 30 C 7.519140 7.938152 9.354426 7.678774 6.297105 31 C 8.892409 9.259603 10.647782 8.982207 7.707600 32 H 1.095045 2.810659 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863996 4.219256 3.064686 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416168 2.706047 3.780897 3.728758 39 H 3.736784 3.884628 2.130158 3.600130 4.902579 40 H 5.164535 5.049694 3.426873 5.650908 6.477139 41 H 5.617360 5.709760 3.426457 5.372761 7.003109 42 H 4.964587 2.862946 3.706466 6.236113 5.558670 43 H 4.949956 5.355749 7.149096 5.830950 3.498468 44 H 6.419739 4.447285 4.796907 7.182474 6.979195 45 H 6.339404 6.856956 8.567334 6.880969 4.849531 46 H 4.539969 5.114511 6.099374 4.615072 3.703739 47 H 8.284568 8.701640 10.369797 8.625909 6.868583 48 H 7.022303 7.428830 8.464751 6.967708 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614893 6.749455 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427733 4.096976 6.825566 4.137982 4.716581 22 C 6.641978 7.240441 1.373270 8.004006 8.519676 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873823 7.706662 1.467802 9.226063 9.082675 25 C 4.591981 4.089787 7.271862 5.188728 4.737237 26 C 9.100433 9.074028 2.508461 10.467578 10.446774 27 C 8.042929 7.454783 2.477650 9.341640 8.830638 28 C 10.285212 10.053368 3.777619 11.642493 11.436584 29 C 9.358347 8.612876 3.757656 10.637006 9.974714 30 C 10.404402 9.850943 4.267310 11.723173 11.226545 31 C 11.743565 11.059592 5.696226 13.045582 12.422514 32 H 2.754755 3.846876 4.315885 3.985661 4.819144 33 H 4.122966 4.469653 3.596017 5.447350 5.720116 34 H 2.911700 4.166777 4.690808 4.193669 5.162768 35 H 4.562697 3.810180 4.071620 5.585352 4.972103 36 H 3.379823 2.976933 5.339479 4.165380 3.831243 37 H 4.564295 4.609379 4.327021 5.531769 5.566467 38 H 3.982917 2.873764 4.853449 5.031551 4.185704 39 H 3.354199 1.084388 6.521954 3.870217 2.150116 40 H 2.154430 3.869676 8.645600 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333536 4.594444 7.091794 3.969006 5.093694 43 H 7.559925 8.276311 2.219058 8.913459 9.544026 44 H 5.473015 4.615206 7.990428 5.948505 5.148996 45 H 9.241398 9.482837 2.741000 10.613372 10.831664 46 H 7.261858 6.480070 2.663699 8.514849 7.844602 47 H 11.227889 11.091449 4.656133 12.594748 12.473850 48 H 9.684563 8.681314 4.627465 10.905068 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842837 0.000000 23 C 4.711974 8.829526 0.000000 24 C 7.839979 2.537071 9.741535 0.000000 25 C 2.088525 7.646136 5.229480 7.986518 0.000000 26 C 8.939398 3.032442 11.055536 1.403270 9.159108 27 C 7.953812 3.767316 9.664054 1.403350 7.744069 28 C 9.981797 4.413836 12.143819 2.424843 9.988938 29 C 9.106433 4.950759 10.886210 2.425339 8.704248 30 C 10.060142 5.213950 12.070571 2.799763 9.784975 31 C 11.293124 6.619202 13.329902 4.228706 10.867706 32 H 4.795486 4.234895 4.849375 5.688827 5.923084 33 H 3.249923 3.770151 6.103265 4.606538 3.888859 34 H 2.647203 4.478349 5.146709 5.954901 4.132124 35 H 6.301332 4.867798 5.729044 4.859764 6.449891 36 H 5.962635 5.803598 4.329448 6.373685 6.413096 37 H 6.875155 4.699961 5.951093 5.374569 7.496041 38 H 3.674280 5.579255 5.081113 5.526007 3.134634 39 H 4.565080 7.204160 3.375933 7.306897 4.120060 40 H 4.623814 8.522394 2.163736 9.958533 5.918724 41 H 5.530776 9.387012 2.146142 9.745125 5.218664 42 H 1.080783 6.907158 4.801267 8.224959 3.148450 43 H 7.572777 1.081137 9.801651 2.946189 8.439570 44 H 3.133656 8.477950 5.777588 8.568413 1.081138 45 H 9.124881 2.741991 11.319682 2.164045 9.569429 46 H 7.291779 4.025871 8.741356 2.147403 6.972301 47 H 10.867600 5.080312 13.144907 3.409922 10.934146 48 H 9.404339 5.892110 11.020775 3.410621 8.771590 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076829 7.509693 8.385239 33 H 5.713140 4.874016 6.801789 6.111532 6.975787 34 H 7.000939 6.394956 8.217642 7.706349 8.531630 35 H 6.181469 4.657350 7.119070 5.837617 6.974672 36 H 7.658884 6.337286 8.712392 7.570747 8.677050 37 H 6.512632 5.579530 7.609812 6.823982 7.748770 38 H 6.866774 5.143713 7.709736 6.217164 7.430238 39 H 8.701438 6.875654 9.571649 7.939875 9.236346 40 H 11.143486 10.181255 12.367786 11.504590 12.536640 41 H 11.132115 9.361617 12.046494 10.424088 11.727615 42 H 9.259552 8.500321 10.384429 9.711333 10.592601 43 H 2.930686 4.310052 4.262440 5.311576 5.294262 44 H 9.743551 8.175435 10.464906 9.016590 10.134613 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289195 3.308206 0.000000 34 H 9.893610 2.581751 1.778910 0.000000 35 H 8.214410 3.061767 4.276264 4.721825 0.000000 36 H 9.952015 2.503468 4.739550 4.525264 1.775950 37 H 9.055400 2.485877 4.903290 4.856034 1.774447 38 H 8.593759 4.033015 2.558945 3.472683 3.479185 39 H 10.375973 4.297631 4.507113 4.625218 3.482582 40 H 13.885987 4.520494 6.126591 4.666471 6.468027 41 H 12.858016 5.795958 6.572172 6.167063 5.527145 42 H 11.873726 4.722309 3.645270 2.546039 6.707203 43 H 6.628723 5.174051 4.587247 5.244093 5.930402 44 H 11.122567 6.856450 4.778225 5.183673 7.046411 45 H 4.583721 6.844853 5.933899 7.029169 6.640091 46 H 4.599549 5.557029 4.369467 5.879691 3.815384 47 H 2.672352 8.959031 7.700916 9.066295 8.134729 48 H 2.673254 8.037759 6.593822 8.230527 6.064141 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817492 0.000000 39 H 3.111688 4.656193 2.404074 0.000000 40 H 4.982636 6.195483 6.007733 4.953965 0.000000 41 H 4.493341 6.263687 4.740442 2.502963 4.302240 42 H 6.196788 7.013694 4.498564 5.231613 4.217646 43 H 6.850057 5.677421 6.556468 8.259278 9.366139 44 H 7.088530 8.242254 3.653996 4.478605 6.709392 45 H 7.967778 6.712134 7.406416 9.221612 11.201793 46 H 5.509718 4.980400 4.217265 5.846298 9.405232 47 H 9.697581 8.517970 8.747400 10.634812 13.283760 48 H 7.818286 7.244992 6.297545 7.902993 11.829246 41 42 43 44 45 41 H 0.000000 42 H 5.997210 0.000000 43 H 10.429833 7.571166 0.000000 44 H 5.425300 4.165325 9.273957 0.000000 45 H 11.588879 9.324071 2.286481 10.236196 0.000000 46 H 8.331311 7.901357 4.774294 7.375339 4.297798 47 H 13.104162 11.225598 4.721100 11.419163 2.461024 48 H 10.349517 10.099076 6.331084 8.962891 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641805935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098759429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2329 2243. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 2 cycles NFock= 2 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 0.000000847 -0.000001379 -0.000000957 2 9 0.000000530 -0.000000753 0.000000726 3 9 -0.000000539 0.000000911 0.000001767 4 8 -0.000000420 0.000000580 0.000000345 5 7 0.000000011 -0.000000155 0.000001788 6 7 -0.000000042 -0.000000251 -0.000001005 7 7 0.000000133 0.000000238 0.000001844 8 7 0.000000263 -0.000000268 0.000003171 9 7 -0.000000513 0.000000562 -0.000002226 10 6 -0.000000080 0.000000071 0.000000449 11 6 0.000000021 -0.000000145 -0.000000544 12 6 0.000000409 -0.000000528 0.000000815 13 6 -0.000000171 0.000000316 0.000000690 14 6 -0.000000360 0.000000462 -0.000000963 15 6 0.000000369 -0.000000362 -0.000000889 16 6 0.000000192 -0.000000098 0.000000774 17 6 -0.000000509 0.000000955 0.000001065 18 6 0.000000228 -0.000000661 -0.000001290 19 6 -0.000000006 0.000000066 0.000001242 20 6 -0.000000625 0.000001172 0.000001325 21 6 0.000000567 -0.000000644 0.000002202 22 6 0.000000683 -0.000001243 -0.000001214 23 6 -0.000000333 0.000000717 0.000001491 24 6 0.000000266 -0.000000384 -0.000001472 25 6 0.000000079 0.000000173 0.000002504 26 6 0.000000474 -0.000000769 -0.000001888 27 6 -0.000000262 0.000000309 -0.000001389 28 6 0.000000158 -0.000000498 -0.000002246 29 6 -0.000000207 0.000000521 -0.000001371 30 6 -0.000000074 0.000000168 -0.000001969 31 6 -0.000000638 0.000000269 -0.000001958 32 1 0.000000299 -0.000000506 -0.000000451 33 1 0.000000412 -0.000000560 0.000000637 34 1 0.000000647 -0.000000917 0.000000741 35 1 -0.000000588 0.000000784 -0.000000954 36 1 -0.000000475 0.000000690 -0.000000692 37 1 -0.000000277 0.000000280 -0.000001554 38 1 -0.000000332 0.000000637 0.000000920 39 1 -0.000000786 0.000001285 0.000000924 40 1 0.000000279 -0.000000280 0.000001327 41 1 -0.000001006 0.000001669 0.000001513 42 1 0.000000803 -0.000000900 0.000002078 43 1 0.000001007 -0.000001668 -0.000001561 44 1 -0.000000243 0.000000685 0.000003006 45 1 0.000000676 -0.000001276 -0.000002117 46 1 -0.000000453 0.000000576 -0.000000955 47 1 0.000000364 -0.000000857 -0.000002419 48 1 -0.000000777 0.000001007 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003171 RMS 0.000001026 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 0.000000046 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 17 18 26 DE= 4.55D-11 DEPred=-4.20D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00290 0.00369 0.00387 0.00565 Eigenvalues --- 0.00789 0.01013 0.01246 0.01403 0.01516 Eigenvalues --- 0.01815 0.01864 0.01883 0.02046 0.02059 Eigenvalues --- 0.02122 0.02126 0.02137 0.02165 0.02169 Eigenvalues --- 0.02180 0.02193 0.02197 0.02205 0.02214 Eigenvalues --- 0.02223 0.02244 0.02247 0.02255 0.02268 Eigenvalues --- 0.02438 0.02485 0.02513 0.02801 0.04017 Eigenvalues --- 0.04859 0.05147 0.05270 0.05637 0.05671 Eigenvalues --- 0.05692 0.05831 0.06270 0.06612 0.06701 Eigenvalues --- 0.07854 0.08061 0.08414 0.09194 0.12619 Eigenvalues --- 0.14706 0.15355 0.15879 0.15947 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16013 Eigenvalues --- 0.16036 0.16124 0.16199 0.16502 0.17021 Eigenvalues --- 0.17274 0.19393 0.20585 0.21858 0.22139 Eigenvalues --- 0.22620 0.22762 0.23382 0.23913 0.24051 Eigenvalues --- 0.24556 0.24641 0.24840 0.24986 0.25007 Eigenvalues --- 0.25257 0.25381 0.25870 0.26317 0.27694 Eigenvalues --- 0.27890 0.28825 0.29719 0.31269 0.32045 Eigenvalues --- 0.32703 0.33693 0.34229 0.34441 0.34452 Eigenvalues --- 0.34594 0.34613 0.34854 0.35234 0.35341 Eigenvalues --- 0.35361 0.35421 0.35442 0.35487 0.35520 Eigenvalues --- 0.35564 0.35893 0.35905 0.36048 0.36604 Eigenvalues --- 0.36892 0.41012 0.41569 0.42324 0.42808 Eigenvalues --- 0.43146 0.44722 0.44877 0.45292 0.45944 Eigenvalues --- 0.46521 0.46763 0.47149 0.47471 0.47606 Eigenvalues --- 0.48499 0.49112 0.49582 0.50170 0.52129 Eigenvalues --- 0.52686 0.53849 0.55125 0.56344 0.60537 Eigenvalues --- 0.64986 0.66768 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.69657188D-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= 1.49948448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 -0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 -0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 -0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 -0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12138 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A41 2.15559 0.00000 0.00000 0.00000 0.00000 2.15559 A42 2.13202 0.00000 0.00000 -0.00000 -0.00000 2.13202 A43 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09461 A45 2.00189 0.00000 0.00000 0.00000 0.00000 2.00190 A46 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11173 -0.00000 0.00000 -0.00000 -0.00000 2.11173 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A53 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A54 1.92734 0.00000 0.00000 -0.00000 -0.00000 1.92734 A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A56 2.21474 -0.00000 0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 0.00000 -0.00000 -0.00000 1.92171 A58 2.10959 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 -0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 -0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A75 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A77 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A78 2.08967 0.00000 0.00000 -0.00000 -0.00000 2.08967 A79 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A80 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A81 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 -0.00000 0.00000 0.00000 0.00000 0.00521 D2 -3.12388 -0.00000 0.00000 -0.00000 -0.00000 -3.12388 D3 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.12556 -0.00000 0.00000 -0.00001 -0.00001 3.12555 D5 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84883 D6 -0.76456 0.00000 0.00000 0.00001 0.00001 -0.76456 D7 1.34680 0.00000 0.00000 0.00001 0.00001 1.34680 D8 3.00471 -0.00000 0.00000 -0.00000 -0.00000 3.00471 D9 0.01408 -0.00000 0.00000 -0.00000 -0.00000 0.01408 D10 -1.01428 0.00000 0.00000 -0.00000 -0.00000 -1.01428 D11 1.06399 0.00000 0.00000 -0.00000 -0.00000 1.06398 D12 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13294 D13 1.94146 0.00000 0.00000 -0.00000 -0.00000 1.94146 D14 -2.26346 0.00000 0.00000 -0.00000 -0.00000 -2.26346 D15 -0.19450 0.00000 0.00000 -0.00000 -0.00000 -0.19450 D16 -0.02143 -0.00000 0.00000 -0.00000 -0.00000 -0.02144 D17 3.12756 0.00000 0.00000 0.00000 0.00000 3.12756 D18 -2.99205 -0.00000 0.00000 -0.00000 -0.00000 -2.99205 D19 0.15694 0.00000 0.00000 0.00000 0.00000 0.15694 D20 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D21 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D22 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00063 D23 -3.12701 0.00000 0.00000 0.00000 0.00000 -3.12700 D24 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D25 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D26 0.01831 0.00000 0.00000 0.00000 0.00000 0.01832 D27 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13106 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D30 -0.92722 0.00000 0.00000 0.00000 0.00000 -0.92722 D31 1.22881 0.00000 0.00000 0.00000 0.00000 1.22881 D32 -3.00414 0.00000 0.00000 0.00000 0.00000 -3.00413 D33 -2.99743 0.00000 0.00000 0.00000 0.00000 -2.99742 D34 -0.84140 0.00000 0.00000 0.00000 0.00000 -0.84139 D35 1.20884 0.00000 0.00000 0.00000 0.00000 1.20885 D36 1.17808 0.00000 0.00000 0.00000 0.00000 1.17808 D37 -2.94907 -0.00000 0.00000 0.00000 0.00000 -2.94907 D38 -0.89883 0.00000 0.00000 0.00000 0.00000 -0.89883 D39 1.24032 0.00000 0.00000 -0.00000 -0.00000 1.24032 D40 -0.84054 0.00000 0.00000 -0.00000 -0.00000 -0.84054 D41 -2.95017 -0.00000 0.00000 -0.00000 -0.00000 -2.95018 D42 -2.98597 -0.00000 0.00000 -0.00000 -0.00000 -2.98597 D43 1.21636 -0.00000 0.00000 -0.00000 -0.00000 1.21636 D44 -0.89328 -0.00000 0.00000 -0.00000 -0.00000 -0.89328 D45 -0.88319 0.00000 0.00000 -0.00000 -0.00000 -0.88319 D46 -2.96405 0.00000 0.00000 -0.00000 -0.00000 -2.96405 D47 1.20950 0.00000 0.00000 -0.00000 -0.00000 1.20950 D48 -3.05105 0.00000 0.00000 0.00000 0.00000 -3.05104 D49 0.08116 0.00000 0.00000 0.00000 0.00000 0.08116 D50 1.16226 0.00000 0.00000 0.00000 0.00000 1.16226 D51 -1.98872 0.00000 0.00000 0.00000 0.00000 -1.98872 D52 -0.94911 -0.00000 0.00000 0.00000 0.00000 -0.94911 D53 2.18309 -0.00000 0.00000 0.00000 0.00000 2.18309 D54 1.11617 0.00000 0.00000 -0.00000 -0.00000 1.11616 D55 -0.98184 0.00000 0.00000 -0.00000 -0.00000 -0.98184 D56 -3.07523 0.00000 0.00000 -0.00000 -0.00000 -3.07523 D57 -1.05121 -0.00000 0.00000 -0.00000 -0.00000 -1.05121 D58 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D59 1.04058 -0.00000 0.00000 -0.00000 -0.00000 1.04058 D60 -3.12094 0.00000 0.00000 -0.00000 -0.00000 -3.12094 D61 1.06424 0.00000 0.00000 -0.00000 -0.00000 1.06424 D62 -1.02915 0.00000 0.00000 -0.00000 -0.00000 -1.02915 D63 1.88276 0.00000 0.00000 0.00001 0.00001 1.88277 D64 -1.24489 0.00000 0.00000 0.00001 0.00001 -1.24488 D65 -2.23600 0.00000 0.00000 0.00001 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0.00000 0.00001 0.00001 0.02424 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00000 0.00001 0.00001 -3.11976 D105 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 0.00000 0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 0.00000 -0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D119 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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 0.000040 0.000004 NO Predicted change in Energy=-1.488161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648175 2.625177 2 9 0 -3.559694 -0.992407 1.760098 3 9 0 -6.957362 -0.900079 -1.465826 4 8 0 -0.770166 0.263978 -1.213844 5 7 0 -2.124545 1.985151 0.756946 6 7 0 1.552752 -1.074008 0.258687 7 7 0 -1.844963 2.693603 -0.358489 8 7 0 -3.712040 3.486069 0.628922 9 7 0 8.602586 0.953172 -1.736069 10 6 0 -1.495267 -0.220718 -0.108248 11 6 0 -0.875460 -1.589154 0.299740 12 6 0 -1.368578 0.791866 1.058030 13 6 0 -2.971496 -0.418797 -0.465680 14 6 0 -0.802956 -2.541058 -0.895477 15 6 0 0.485722 -1.415531 0.911824 16 6 0 -3.933509 -0.789578 0.474212 17 6 0 -3.419599 -0.220237 -1.772637 18 6 0 2.651071 -0.970535 1.080288 19 6 0 -5.275008 -0.957504 0.170325 20 6 0 -4.755529 -0.378315 -2.129770 21 6 0 -3.245012 2.459677 1.321355 22 6 0 2.405817 -1.244618 2.403391 23 6 0 -5.663425 -0.744454 -1.145932 24 6 0 3.937301 -0.573022 0.495450 25 6 0 -2.825474 3.582292 -0.389101 26 6 0 5.135064 -0.651216 1.222373 27 6 0 3.973689 -0.098874 -0.824872 28 6 0 6.336399 -0.258374 0.654163 29 6 0 5.169944 0.295159 -1.404318 30 6 0 6.359042 0.218738 -0.665134 31 6 0 7.595652 0.623404 -1.255831 32 1 0 -1.536796 -2.013754 1.062285 33 1 0 -0.316006 1.058768 1.178576 34 1 0 -1.745603 0.384617 1.994845 35 1 0 -0.130037 -2.139159 -1.654280 36 1 0 -1.793312 -2.675598 -1.338447 37 1 0 -0.428785 -3.517771 -0.577785 38 1 0 -0.977619 1.215307 -1.288396 39 1 0 -2.687372 0.059885 -2.521819 40 1 0 -5.989042 -1.241717 0.934562 41 1 0 -5.094202 -0.222252 -3.148234 42 1 0 -3.669164 2.037192 2.221185 43 1 0 3.088557 -1.220889 3.241340 44 1 0 -2.892438 4.325215 -1.171687 45 1 0 5.134699 -1.033782 2.238157 46 1 0 3.046422 -0.042661 -1.385080 47 1 0 7.259826 -0.323042 1.220644 48 1 0 5.191894 0.664004 -2.424841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552190 4.266649 6.300786 0.000000 5 N 4.998667 3.454246 6.051561 2.946318 0.000000 6 N 2.562297 5.328977 8.684828 3.058514 4.809286 7 N 5.875059 4.584253 6.346445 2.791039 1.350654 8 N 7.092634 4.621636 5.844517 4.736272 2.188445 9 N 9.346785 12.803496 15.672253 9.412555 11.061258 10 C 3.817817 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113497 6.370367 2.395021 3.813778 12 C 3.594712 2.911618 6.361370 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423177 2.826854 14 C 3.952391 4.129165 6.394906 2.823236 4.996365 15 C 1.750013 4.154996 7.830607 2.986046 4.289768 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229944 3.618852 3.615534 2.750673 3.597178 18 C 2.537444 6.247897 9.940303 4.300224 5.625578 19 C 6.547653 2.338995 2.347468 4.868422 4.350719 20 C 7.388830 4.115605 2.358204 4.139394 4.565215 21 C 5.880428 3.494052 5.730434 4.168115 1.341335 22 C 1.713245 6.005393 10.136994 5.044514 5.802272 23 C 7.499472 3.596134 1.341947 4.996552 4.857506 24 C 3.976783 7.614470 11.074622 5.077648 6.584725 25 C 7.019108 5.107446 6.190597 3.989448 2.087004 26 C 4.705459 8.718048 12.390121 6.453253 7.737504 27 C 4.965799 8.014508 10.979100 4.773587 6.635794 28 C 6.079603 9.984715 13.477025 7.366517 8.753943 29 C 6.284876 9.374323 12.186219 5.943246 7.793376 30 C 6.760909 10.282507 13.387288 7.150437 8.781445 31 C 8.185864 11.668265 14.634046 8.373641 10.019373 32 H 2.798470 2.371120 6.083926 3.310068 4.053384 33 H 3.250934 3.881623 7.411987 2.561568 2.075275 34 H 3.284154 2.289591 6.386636 3.355848 2.058567 35 H 4.397635 4.973486 6.941412 2.525632 5.177065 36 H 4.823168 3.943884 5.462244 3.115038 5.120836 37 H 3.893220 4.652500 7.089658 3.850032 5.910944 38 H 5.149727 4.564474 6.345365 0.976535 2.468101 39 H 6.423645 4.494783 4.502162 2.329835 3.843660 40 H 6.965186 2.577868 2.610790 5.841184 5.037714 41 H 8.341817 5.199959 2.600252 4.761887 5.379770 42 H 5.772679 3.066440 5.747509 4.831966 2.128979 43 H 2.450477 6.815095 11.098685 6.078095 6.605099 44 H 7.962781 6.108821 6.626750 4.582516 3.128129 45 H 4.438877 8.707624 12.647344 6.961891 8.000285 46 H 4.889542 7.378002 10.040785 3.832714 5.953082 47 H 6.784793 10.853620 14.480280 8.411427 9.675184 48 H 7.108404 9.841123 12.287005 6.096942 8.086994 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974914 2.255872 0.000000 9 N 7.601885 10.680735 12.792918 0.000000 10 C 3.186404 2.945875 4.381526 10.295360 0.000000 11 C 2.482595 4.440182 5.823439 10.022041 1.556673 12 C 3.557331 2.418692 3.596482 10.356501 1.549703 13 C 4.628481 3.311737 4.122443 11.724144 1.531746 14 C 3.005610 5.364310 6.863879 10.068786 2.546174 15 C 1.296835 4.891909 6.459638 8.860337 2.528328 16 C 5.497856 4.145838 4.284174 12.848198 2.570581 17 C 5.438702 3.601355 4.426026 12.079368 2.544257 18 C 1.375514 5.975810 7.781660 6.859523 4.378009 19 C 6.829325 5.037403 4.732708 14.137631 3.860945 20 C 6.781087 4.587540 4.861350 13.430082 3.839362 21 C 6.052663 2.199257 1.323277 12.328137 3.505693 22 C 2.314429 6.419244 7.934502 7.769514 4.751332 23 C 7.358993 5.198169 4.985513 14.378778 4.327197 24 C 2.448085 6.695867 8.660627 5.392015 5.477351 25 C 6.424144 1.323671 1.353377 11.803692 4.038715 26 C 3.733684 7.899856 9.784711 4.832199 6.776221 27 C 2.825938 6.470870 8.604404 4.833607 5.517054 28 C 4.868771 8.756387 10.723461 3.509509 7.868779 29 C 4.210022 7.487003 9.654306 3.510850 6.809623 30 C 5.062120 8.574655 10.666618 2.592254 7.886281 31 C 6.456904 9.706501 11.815712 1.163311 9.201864 32 H 3.327792 4.926741 5.930224 10.928883 2.141693 33 H 2.981139 2.715320 4.210339 9.383368 2.164176 34 H 4.002622 3.298404 3.918115 11.014899 2.202748 35 H 2.761479 5.289200 7.048897 9.264335 2.816821 36 H 4.038820 5.458141 6.746718 11.018201 2.762002 37 H 3.255480 6.374546 7.828774 10.143796 3.496915 38 H 3.746626 1.949968 4.038506 9.594240 1.929475 39 H 5.195727 3.510858 4.766115 11.352467 2.706506 40 H 7.573876 5.859362 5.256436 14.995513 4.724818 41 H 7.517619 5.180970 5.470734 13.819472 4.711035 42 H 6.387439 3.226964 2.153226 12.939505 3.905156 43 H 3.358049 7.254077 8.673425 7.739875 5.764679 44 H 7.138438 2.102535 2.148978 11.992696 4.873243 45 H 4.092709 8.327764 10.063970 5.636373 7.079770 46 H 2.448815 5.697954 7.885743 5.655602 4.721116 47 H 5.836094 9.720648 11.629330 3.489109 8.855963 48 H 4.844106 7.609629 9.826982 3.491538 7.132143 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064521 0.000000 15 C 1.502534 2.886590 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839804 4.484744 17 C 3.555463 3.639191 1.395836 3.605890 4.887391 18 C 3.664474 4.389091 5.857277 4.277907 2.217011 19 C 4.446543 4.371328 2.449668 4.862389 5.826286 20 C 4.735355 4.796127 2.440002 4.671593 6.147994 21 C 4.801198 2.524270 3.399105 5.990436 5.394750 22 C 3.912906 4.494810 6.150532 4.781161 2.437365 23 C 5.072287 5.065910 2.795582 5.187936 6.518951 24 C 4.922754 5.507428 6.977037 5.317695 3.577232 25 C 5.569642 3.464565 4.004485 6.468572 6.134709 26 C 6.152835 6.663846 8.283710 6.581555 4.721970 27 C 5.196147 5.733982 6.961823 5.365220 4.112860 28 C 7.342173 7.786705 9.376390 7.653915 5.969575 29 C 6.557543 7.004437 8.226411 6.631635 5.498447 30 C 7.519141 7.938128 9.354421 7.678786 6.297105 31 C 8.892410 9.259576 10.647776 8.982221 7.707600 32 H 1.095045 2.810662 2.633805 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183009 2.614590 34 H 2.743411 1.088863 2.863996 4.219256 3.064683 35 H 2.162488 4.181090 3.527932 1.090928 2.736364 36 H 2.169440 4.236367 2.691281 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706049 3.780895 3.728759 39 H 3.736783 3.884628 2.130158 3.600128 4.902579 40 H 5.164536 5.049693 3.426873 5.650914 6.477137 41 H 5.617359 5.709761 3.426457 5.372762 7.003109 42 H 4.964586 2.862947 3.706462 6.236113 5.558668 43 H 4.949956 5.355752 7.149097 5.830949 3.498468 44 H 6.419740 4.447285 4.796910 7.182474 6.979194 45 H 6.339394 6.856989 8.567342 6.880936 4.849524 46 H 4.539980 5.114434 6.099353 4.615128 3.703745 47 H 8.284563 8.701656 10.369803 8.625891 6.868580 48 H 7.022311 7.428764 8.464734 6.967755 6.132362 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614890 6.749456 0.000000 19 C 1.385700 2.785894 7.978152 0.000000 20 C 2.761444 1.391849 8.094005 2.428118 0.000000 21 C 3.427731 4.096974 6.825559 4.137979 4.716580 22 C 6.641976 7.240444 1.373270 8.004004 8.519678 23 C 2.370551 2.387954 8.610343 1.388809 1.387901 24 C 7.873818 7.706663 1.467802 9.226059 9.082676 25 C 4.591983 4.089790 7.271855 5.188731 4.737242 26 C 9.100435 9.074033 2.508461 10.467579 10.446778 27 C 8.042915 7.454777 2.477650 9.341630 8.830635 28 C 10.285211 10.053372 3.777618 11.642493 11.436588 29 C 9.358333 8.612870 3.757656 10.636996 9.974712 30 C 10.404395 9.850943 4.267309 11.723167 11.226546 31 C 11.743557 11.059591 5.696225 13.045576 12.422516 32 H 2.754755 3.846873 4.315884 3.985660 4.819141 33 H 4.122965 4.469653 3.596008 5.447350 5.720116 34 H 2.911700 4.166777 4.690799 4.193669 5.162768 35 H 4.562701 3.810182 4.071622 5.585357 4.972106 36 H 3.379830 2.976933 5.339481 4.165387 3.831244 37 H 4.564300 4.609379 4.327023 5.531773 5.566468 38 H 3.982918 2.873767 4.853448 5.031553 4.185708 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645596 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333531 4.594440 7.091786 3.969001 5.093690 43 H 7.559924 8.276313 2.219058 8.913457 9.544027 44 H 5.473018 4.615211 7.990422 5.948509 5.149003 45 H 9.241404 9.482844 2.740998 10.613376 10.831669 46 H 7.261838 6.480058 2.663699 8.514835 7.844595 47 H 11.227892 11.091456 4.656133 12.594751 12.473856 48 H 9.684544 8.681305 4.627465 10.905054 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711972 8.829526 0.000000 24 C 7.839962 2.537070 9.741534 0.000000 25 C 2.088525 7.646141 5.229484 7.986501 0.000000 26 C 8.939414 3.032444 11.055539 1.403270 9.159127 27 C 7.953749 3.767311 9.664049 1.403350 7.743998 28 C 9.981802 4.413836 12.143821 2.424842 9.988945 29 C 9.106367 4.950754 10.886205 2.425339 8.704173 30 C 10.060110 5.213947 12.070569 2.799762 9.784939 31 C 11.293085 6.619199 13.329900 4.228705 10.867663 32 H 4.795488 4.234894 4.849373 5.688827 5.923086 33 H 3.249924 3.770156 6.103265 4.606520 3.888857 34 H 2.647204 4.478348 5.146709 5.954886 4.132124 35 H 6.301330 4.867797 5.729049 4.859770 6.449889 36 H 5.962636 5.803597 4.329452 6.373690 6.413097 37 H 6.875155 4.699957 5.951096 5.374578 7.496041 38 H 3.674279 5.579261 5.081116 5.525999 3.134632 39 H 4.565079 7.204165 3.375933 7.306899 4.120063 40 H 4.623811 8.522390 2.163736 9.958528 5.918726 41 H 5.530775 9.387015 2.146142 9.745128 5.218669 42 H 1.080783 6.907160 4.801262 8.224943 3.148450 43 H 7.572780 1.081137 9.801650 2.946186 8.439574 44 H 3.133656 8.477955 5.777593 8.568396 1.081139 45 H 9.124930 2.741998 11.319685 2.164045 9.569482 46 H 7.291681 4.025864 8.741347 2.147404 6.972189 47 H 10.867625 5.080314 13.144911 3.409921 10.934175 48 H 9.404244 5.892103 11.020768 3.410621 8.771479 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452315 1.428944 32 H 6.811450 6.131360 8.076826 7.509699 8.385240 33 H 5.713154 4.873954 6.801791 6.111473 6.975758 34 H 7.000946 6.394910 8.217641 7.706303 8.531605 35 H 6.181455 4.657387 7.119062 5.837653 6.974686 36 H 7.658871 6.337315 8.712385 7.570777 8.677062 37 H 6.512612 5.579578 7.609801 6.824028 7.748789 38 H 6.866787 5.143674 7.709742 6.217125 7.430223 39 H 8.701445 6.875650 9.571655 7.939873 9.236348 40 H 11.143486 10.181244 12.367784 11.504579 12.536633 41 H 11.132120 9.361617 12.046500 10.424090 11.727620 42 H 9.259567 8.500262 10.384433 9.711271 10.592569 43 H 2.930691 4.310042 4.262441 5.311565 5.294255 44 H 9.743571 8.175362 10.464915 9.016511 10.134576 45 H 1.085437 3.406486 2.134099 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411774 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289163 3.308209 0.000000 34 H 9.893582 2.581755 1.778910 0.000000 35 H 8.214426 3.061767 4.276260 4.721823 0.000000 36 H 9.952029 2.503468 4.739549 4.525266 1.775950 37 H 9.055422 2.485877 4.903289 4.856035 1.774447 38 H 8.593741 4.033015 2.558943 3.472682 3.479182 39 H 10.375975 4.297628 4.507113 4.625218 3.482582 40 H 13.885979 4.520493 6.126591 4.666470 6.468033 41 H 12.858021 5.795954 6.572173 6.167063 5.527148 42 H 11.873689 4.722310 3.645272 2.546040 6.707201 43 H 6.628716 5.174051 4.587252 5.244092 5.930401 44 H 11.122523 6.856452 4.778223 5.183674 7.046409 45 H 4.583722 6.844842 5.933942 7.029198 6.640058 46 H 4.599548 5.557039 4.369371 5.879623 3.815451 47 H 2.672352 8.959025 7.700935 9.066307 8.134712 48 H 2.673253 8.037767 6.593741 8.230465 6.064194 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975801 4.817491 0.000000 39 H 3.111684 4.656190 2.404077 0.000000 40 H 4.982644 6.195489 6.007734 4.953965 0.000000 41 H 4.493340 6.263687 4.740446 2.502964 4.302240 42 H 6.196789 7.013695 4.498562 5.231610 4.217639 43 H 6.850056 5.677418 6.556474 8.259282 9.366134 44 H 7.088531 8.242254 3.653995 4.478610 6.709395 45 H 7.967747 6.712085 7.406444 9.221620 11.201796 46 H 5.509768 4.980480 4.217195 5.846288 9.405216 47 H 9.697565 8.517944 8.747417 10.634820 13.283761 48 H 7.818331 7.245060 6.297487 7.902987 11.829231 41 42 43 44 45 41 H 0.000000 42 H 5.997206 0.000000 43 H 10.429836 7.571169 0.000000 44 H 5.425307 4.165325 9.273963 0.000000 45 H 11.588883 9.324118 2.286501 10.236250 0.000000 46 H 8.331309 7.901267 4.774281 7.375224 4.297798 47 H 13.104169 11.225622 4.721104 11.419194 2.461026 48 H 10.349518 10.098987 6.331071 8.962772 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629597 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2645716053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2102669413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1461 485. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000680 -0.000001188 -0.000001125 2 9 0.000000544 -0.000000765 0.000000559 3 9 -0.000000416 0.000000917 0.000001807 4 8 -0.000000228 0.000000589 0.000000420 5 7 0.000000778 -0.000000595 0.000001480 6 7 0.000000165 -0.000000069 -0.000000908 7 7 -0.000000289 0.000000129 0.000001921 8 7 0.000000244 -0.000000134 0.000002368 9 7 -0.000000426 0.000000584 -0.000002253 10 6 0.000000020 0.000000063 0.000000465 11 6 0.000000074 -0.000000001 -0.000000415 12 6 0.000000371 -0.000000456 0.000000857 13 6 -0.000000080 0.000000334 0.000000793 14 6 -0.000000329 0.000000374 -0.000000991 15 6 0.000000089 -0.000000665 -0.000000700 16 6 0.000000017 -0.000000177 0.000001143 17 6 -0.000000652 0.000000960 0.000000862 18 6 0.000000464 -0.000000564 -0.000001292 19 6 0.000000093 0.000000071 0.000001217 20 6 -0.000000788 0.000001147 0.000001385 21 6 0.000000526 -0.000000374 0.000002258 22 6 0.000000818 -0.000001311 -0.000001521 23 6 -0.000000361 0.000000741 0.000001344 24 6 -0.000000040 -0.000000372 -0.000001531 25 6 -0.000000054 0.000000470 0.000003052 26 6 0.000000325 -0.000000754 -0.000001919 27 6 -0.000000239 0.000000218 -0.000001249 28 6 0.000000255 -0.000000564 -0.000001921 29 6 -0.000000634 0.000000461 -0.000001522 30 6 -0.000000218 0.000000101 -0.000001849 31 6 -0.000000271 0.000000386 -0.000002154 32 1 0.000000275 -0.000000459 -0.000000488 33 1 0.000000408 -0.000000606 0.000000642 34 1 0.000000638 -0.000000949 0.000000762 35 1 -0.000000565 0.000000795 -0.000000998 36 1 -0.000000514 0.000000691 -0.000000715 37 1 -0.000000291 0.000000290 -0.000001536 38 1 -0.000000426 0.000000679 0.000000915 39 1 -0.000000758 0.000001308 0.000000877 40 1 0.000000258 -0.000000284 0.000001302 41 1 -0.000000975 0.000001674 0.000001538 42 1 0.000000715 -0.000001054 0.000002328 43 1 0.000000999 -0.000001707 -0.000001513 44 1 -0.000000201 0.000000563 0.000003090 45 1 0.000000699 -0.000001227 -0.000002070 46 1 -0.000000380 0.000000545 -0.000000953 47 1 0.000000395 -0.000000809 -0.000002424 48 1 -0.000000714 0.000000992 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003090 RMS 0.000001028 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 0.000000066 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 16 17 18 27 DE= -5.87D-11 DEPred=-1.49D-11 R= 3.94D+00 Trust test= 3.94D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00275 0.00369 0.00380 0.00576 Eigenvalues --- 0.00769 0.01017 0.01306 0.01415 0.01516 Eigenvalues --- 0.01811 0.01863 0.01892 0.02046 0.02060 Eigenvalues --- 0.02121 0.02129 0.02132 0.02164 0.02169 Eigenvalues --- 0.02180 0.02188 0.02197 0.02204 0.02214 Eigenvalues --- 0.02224 0.02244 0.02249 0.02255 0.02268 Eigenvalues --- 0.02437 0.02485 0.02513 0.02808 0.04020 Eigenvalues --- 0.04859 0.05117 0.05274 0.05635 0.05673 Eigenvalues --- 0.05690 0.05844 0.06345 0.06639 0.06720 Eigenvalues --- 0.07875 0.08107 0.08442 0.09188 0.12623 Eigenvalues --- 0.14691 0.15380 0.15869 0.15939 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16036 0.16119 0.16178 0.16495 0.17007 Eigenvalues --- 0.17324 0.19406 0.20472 0.21888 0.22152 Eigenvalues --- 0.22645 0.22769 0.23358 0.23925 0.24064 Eigenvalues --- 0.24514 0.24672 0.24845 0.24991 0.25017 Eigenvalues --- 0.25255 0.25406 0.25875 0.26317 0.27670 Eigenvalues --- 0.27889 0.28836 0.29740 0.31289 0.32064 Eigenvalues --- 0.32697 0.33726 0.34226 0.34448 0.34463 Eigenvalues --- 0.34595 0.34602 0.34854 0.35215 0.35341 Eigenvalues --- 0.35363 0.35420 0.35448 0.35487 0.35530 Eigenvalues --- 0.35565 0.35895 0.35982 0.36093 0.36558 Eigenvalues --- 0.36937 0.41241 0.41695 0.42322 0.42786 Eigenvalues --- 0.43058 0.44773 0.44938 0.45349 0.45914 Eigenvalues --- 0.46505 0.46710 0.47099 0.47469 0.47675 Eigenvalues --- 0.48527 0.49135 0.49564 0.50130 0.52114 Eigenvalues --- 0.52688 0.53872 0.55204 0.56291 0.60472 Eigenvalues --- 0.64967 0.66698 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-6.49406723D-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: 0.39058 0.60942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 -0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 -0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 -0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 R27 2.06589 0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 -0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 -0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 -0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R48 2.05085 0.00000 -0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 -0.00000 0.00000 2.05102 R51 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 -0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 -0.00000 0.00000 -0.00000 2.26762 A6 1.95624 0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 0.00000 0.00000 -0.00000 0.00000 1.79048 A8 1.79011 -0.00000 -0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 -0.00000 0.00000 -0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 0.00000 1.93644 A12 1.92261 -0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90838 0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 0.00000 -0.00000 -0.00000 -0.00000 1.91654 A15 1.94027 0.00000 0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 0.00000 0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 -0.00000 1.85762 A18 1.92545 0.00000 -0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 -0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 -0.00000 -0.00000 0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 0.00000 -0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 -0.00000 -0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 -0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 -0.00000 -0.00000 0.00000 0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 -0.00000 -0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 -0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 0.00000 -0.00000 0.00000 1.89430 A36 1.98363 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0.00000 1.92734 A55 2.14107 -0.00000 -0.00000 0.00000 -0.00000 2.14107 A56 2.21474 -0.00000 0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 0.00000 0.00000 -0.00000 0.00000 1.92171 A58 2.10959 -0.00000 -0.00000 0.00000 -0.00000 2.10959 A59 2.25182 0.00000 0.00000 -0.00000 0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 0.00000 2.08560 A62 2.12864 0.00000 -0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 0.00000 -0.00000 0.00000 2.12524 A64 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A65 2.07609 0.00000 -0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 0.00000 2.15648 A69 2.10801 0.00000 0.00000 -0.00000 0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A71 2.07593 -0.00000 -0.00000 -0.00000 -0.00000 2.07593 A72 2.10788 0.00000 0.00000 -0.00000 0.00000 2.10788 A73 2.07282 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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=-2.318550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648171 2.625174 2 9 0 -3.559695 -0.992419 1.760092 3 9 0 -6.957359 -0.900077 -1.465836 4 8 0 -0.770165 0.263989 -1.213838 5 7 0 -2.124551 1.985149 0.756959 6 7 0 1.552754 -1.074006 0.258685 7 7 0 -1.844972 2.693606 -0.358474 8 7 0 -3.712050 3.486065 0.628941 9 7 0 8.602591 0.953151 -1.736078 10 6 0 -1.495267 -0.220714 -0.108246 11 6 0 -0.875459 -1.589151 0.299736 12 6 0 -1.368582 0.791864 1.058037 13 6 0 -2.971496 -0.418794 -0.465681 14 6 0 -0.802952 -2.541050 -0.895485 15 6 0 0.485723 -1.415529 0.911822 16 6 0 -3.933510 -0.789583 0.474207 17 6 0 -3.419597 -0.220226 -1.772638 18 6 0 2.651072 -0.970532 1.080287 19 6 0 -5.275007 -0.957509 0.170317 20 6 0 -4.755527 -0.378305 -2.129774 21 6 0 -3.245019 2.459671 1.321370 22 6 0 2.405817 -1.244616 2.403389 23 6 0 -5.663423 -0.744452 -1.145939 24 6 0 3.937303 -0.573022 0.495448 25 6 0 -2.825483 3.582295 -0.389081 26 6 0 5.135060 -0.651177 1.222385 27 6 0 3.973698 -0.098917 -0.824889 28 6 0 6.336395 -0.258340 0.654173 29 6 0 5.169954 0.295111 -1.404337 30 6 0 6.359046 0.218727 -0.665139 31 6 0 7.595657 0.623388 -1.255838 32 1 0 -1.536794 -2.013756 1.062278 33 1 0 -0.316011 1.058768 1.178587 34 1 0 -1.745609 0.384609 1.994850 35 1 0 -0.130034 -2.139147 -1.654286 36 1 0 -1.793308 -2.675589 -1.338457 37 1 0 -0.428780 -3.517764 -0.577797 38 1 0 -0.977622 1.215317 -1.288387 39 1 0 -2.687370 0.059901 -2.521818 40 1 0 -5.989042 -1.241728 0.934551 41 1 0 -5.094198 -0.222236 -3.148237 42 1 0 -3.669169 2.037182 2.221198 43 1 0 3.088556 -1.220891 3.241339 44 1 0 -2.892449 4.325220 -1.171664 45 1 0 5.134691 -1.033705 2.238183 46 1 0 3.046435 -0.042733 -1.385107 47 1 0 7.259818 -0.322977 1.220666 48 1 0 5.191910 0.663921 -2.424872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552185 4.266649 6.300787 0.000000 5 N 4.998661 3.454247 6.051560 2.946318 0.000000 6 N 2.562297 5.328978 8.684828 3.058514 4.809290 7 N 5.875053 4.584253 6.346441 2.791039 1.350654 8 N 7.092628 4.621637 5.844516 4.736274 2.188445 9 N 9.346787 12.803502 15.672254 9.412558 11.061276 10 C 3.817813 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370367 2.395020 3.813778 12 C 3.594706 2.911618 6.361370 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952393 4.129162 6.394905 2.823237 4.996365 15 C 1.750012 4.154996 7.830607 2.986045 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324367 17 C 6.229942 3.618852 3.615534 2.750674 3.597176 18 C 2.537444 6.247898 9.940304 4.300223 5.625581 19 C 6.547653 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565213 21 C 5.880421 3.494055 5.730435 4.168116 1.341335 22 C 1.713245 6.005394 10.136995 5.044510 5.802270 23 C 7.499472 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614473 11.074622 5.077648 6.584732 25 C 7.019101 5.107447 6.190594 3.989449 2.087005 26 C 4.705459 8.718047 12.390120 6.453247 7.737492 27 C 4.965801 8.014517 10.979102 4.773597 6.635828 28 C 6.079603 9.984715 13.477024 7.366512 8.753937 29 C 6.284878 9.374333 12.186221 5.943255 7.793410 30 C 6.760910 10.282512 13.387288 7.150439 8.781459 31 C 8.185865 11.668271 14.634046 8.373644 10.019390 32 H 2.798471 2.371118 6.083927 3.310068 4.053383 33 H 3.250926 3.881623 7.411986 2.561567 2.075275 34 H 3.284149 2.289591 6.386635 3.355848 2.058567 35 H 4.397637 4.973484 6.941410 2.525634 5.177066 36 H 4.823170 3.943880 5.462243 3.115039 5.120836 37 H 3.893224 4.652496 7.089657 3.850033 5.910944 38 H 5.149723 4.564474 6.345363 0.976535 2.468101 39 H 6.423643 4.494783 4.502162 2.329836 3.843659 40 H 6.965187 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379768 42 H 5.772673 3.066445 5.747513 4.831968 2.128979 43 H 2.450476 6.815096 11.098686 6.078092 6.605098 44 H 7.962774 6.108821 6.626746 4.582517 3.128129 45 H 4.438876 8.707618 12.647343 6.961881 8.000256 46 H 4.889544 7.378017 10.040789 3.832734 5.953138 47 H 6.784793 10.853616 14.480278 8.411419 9.675166 48 H 7.108406 9.841136 12.287008 6.096957 8.087044 6 7 8 9 10 6 N 0.000000 7 N 5.110805 0.000000 8 N 6.974919 2.255872 0.000000 9 N 7.601885 10.680757 12.792942 0.000000 10 C 3.186405 2.945873 4.381527 10.295365 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557335 2.418693 3.596482 10.356515 1.549703 13 C 4.628482 3.311734 4.122443 11.724148 1.531746 14 C 3.005608 5.364309 6.863879 10.068778 2.546174 15 C 1.296835 4.891909 6.459639 8.860337 2.528328 16 C 5.497857 4.145835 4.284175 12.848202 2.570581 17 C 5.438702 3.601350 4.426026 12.079369 2.544257 18 C 1.375514 5.975814 7.781663 6.859523 4.378009 19 C 6.829326 5.037400 4.732708 14.137634 3.860945 20 C 6.781087 4.587535 4.861349 13.430082 3.839362 21 C 6.052668 2.199257 1.323277 12.328157 3.505694 22 C 2.314428 6.419243 7.934500 7.769516 4.751331 23 C 7.358994 5.198165 4.985512 14.378779 4.327197 24 C 2.448084 6.695875 8.660635 5.392015 5.477353 25 C 6.424149 1.323671 1.353376 11.803715 4.038715 26 C 3.733687 7.899844 9.784697 4.832199 6.776217 27 C 2.825934 6.470908 8.604443 4.833608 5.517064 28 C 4.868773 8.756381 10.723453 3.509509 7.868776 29 C 4.210019 7.487042 9.654346 3.510850 6.809633 30 C 5.062120 8.574671 10.666635 2.592254 7.886284 31 C 6.456903 9.706520 11.815733 1.163311 9.201868 32 H 3.327792 4.926740 5.930223 10.928882 2.141693 33 H 2.981145 2.715322 4.210340 9.383385 2.164176 34 H 4.002627 3.298404 3.918115 11.014913 2.202748 35 H 2.761478 5.289201 7.048899 9.264326 2.816822 36 H 4.038819 5.458140 6.746718 11.018193 2.762002 37 H 3.255478 6.374545 7.828774 10.143784 3.496915 38 H 3.746629 1.949968 4.038507 9.594251 1.929475 39 H 5.195728 3.510854 4.766115 11.352467 2.706507 40 H 7.573877 5.859359 5.256436 14.995517 4.724819 41 H 7.517619 5.180964 5.470732 13.819471 4.711035 42 H 6.387443 3.226964 2.153227 12.939524 3.905157 43 H 3.358048 7.254077 8.673425 7.739879 5.764678 44 H 7.138443 2.102535 2.148978 11.992721 4.873243 45 H 4.092714 8.327735 10.063935 5.636372 7.079762 46 H 2.448808 5.698017 7.885805 5.655602 4.721135 47 H 5.836097 9.720630 11.629308 3.489109 8.855957 48 H 4.844102 7.609686 9.827042 3.491539 7.132157 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839802 4.484744 17 C 3.555464 3.639191 1.395836 3.605891 4.887391 18 C 3.664474 4.389094 5.857277 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862387 5.826287 20 C 4.735355 4.796127 2.440002 4.671593 6.147994 21 C 4.801198 2.524270 3.399106 5.990437 5.394750 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065910 2.795582 5.187935 6.518951 24 C 4.922754 5.507435 6.977038 5.317692 3.577232 25 C 5.569642 3.464566 4.004484 6.468572 6.134710 26 C 6.152838 6.663838 8.283708 6.581564 4.721972 27 C 5.196143 5.734009 6.961830 5.365202 4.112858 28 C 7.342175 7.786701 9.376388 7.653920 5.969576 29 C 6.557540 7.004463 8.226417 6.631617 5.498445 30 C 7.519141 7.938140 9.354423 7.678779 6.297105 31 C 8.892409 9.259588 10.647779 8.982213 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614590 34 H 2.743411 1.088863 2.863996 4.219256 3.064684 35 H 2.162488 4.181091 3.527932 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416168 2.706048 3.780896 3.728759 39 H 3.736784 3.884627 2.130158 3.600130 4.902579 40 H 5.164536 5.049693 3.426873 5.650912 6.477137 41 H 5.617360 5.709760 3.426457 5.372763 7.003109 42 H 4.964587 2.862947 3.706465 6.236114 5.558669 43 H 4.949956 5.355751 7.149097 5.830949 3.498468 44 H 6.419739 4.447285 4.796908 7.182474 6.979194 45 H 6.339400 6.856967 8.567337 6.880957 4.849529 46 H 4.539973 5.114478 6.099366 4.615095 3.703741 47 H 8.284566 8.701643 10.369799 8.625903 6.868582 48 H 7.022306 7.428800 8.464744 6.967728 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385699 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427733 4.096975 6.825562 4.137981 4.716581 22 C 6.641977 7.240443 1.373270 8.004005 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873820 7.706663 1.467802 9.226061 9.082676 25 C 4.591982 4.089788 7.271858 5.188729 4.737239 26 C 9.100433 9.074031 2.508461 10.467577 10.446776 27 C 8.042923 7.454781 2.477650 9.341636 8.830637 28 C 10.285210 10.053370 3.777619 11.642492 11.436586 29 C 9.358340 8.612874 3.757656 10.637002 9.974714 30 C 10.404398 9.850944 4.267309 11.723170 11.226546 31 C 11.743561 11.059592 5.696226 13.045579 12.422515 32 H 2.754755 3.846874 4.315884 3.985660 4.819143 33 H 4.122965 4.469653 3.596012 5.447349 5.720116 34 H 2.911700 4.166776 4.690803 4.193668 5.162768 35 H 4.562700 3.810182 4.071621 5.585355 4.972106 36 H 3.379827 2.976934 5.339480 4.165384 3.831245 37 H 4.564298 4.609380 4.327022 5.531771 5.566469 38 H 3.982917 2.873765 4.853449 5.031551 4.185705 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645598 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594443 7.091789 3.969005 5.093693 43 H 7.559924 8.276312 2.219058 8.913458 9.544027 44 H 5.473017 4.615207 7.990425 5.948506 5.148998 45 H 9.241399 9.482841 2.740999 10.613373 10.831667 46 H 7.261850 6.480066 2.663699 8.514843 7.844600 47 H 11.227889 11.091452 4.656133 12.594748 12.473853 48 H 9.684555 8.681311 4.627465 10.905062 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711974 8.829526 0.000000 24 C 7.839969 2.537070 9.741534 0.000000 25 C 2.088525 7.646139 5.229481 7.986509 0.000000 26 C 8.939401 3.032443 11.055537 1.403270 9.159113 27 C 7.953784 3.767315 9.664052 1.403350 7.744038 28 C 9.981795 4.413836 12.143820 2.424843 9.988937 29 C 9.106403 4.950757 10.886208 2.425339 8.704214 30 C 10.060125 5.213949 12.070570 2.799763 9.784957 31 C 11.293103 6.619201 13.329901 4.228706 10.867684 32 H 4.795488 4.234894 4.849374 5.688827 5.923085 33 H 3.249923 3.770154 6.103265 4.606528 3.888858 34 H 2.647203 4.478349 5.146709 5.954893 4.132124 35 H 6.301332 4.867797 5.729048 4.859767 6.449890 36 H 5.962636 5.803597 4.329451 6.373688 6.413097 37 H 6.875155 4.699959 5.951095 5.374574 7.496041 38 H 3.674280 5.579259 5.081114 5.526003 3.134633 39 H 4.565080 7.204163 3.375933 7.306899 4.120060 40 H 4.623813 8.522391 2.163736 9.958530 5.918725 41 H 5.530775 9.387014 2.146142 9.745128 5.218665 42 H 1.080783 6.907159 4.801266 8.224950 3.148450 43 H 7.572779 1.081137 9.801650 2.946188 8.439573 44 H 3.133656 8.477954 5.777589 8.568404 1.081138 45 H 9.124897 2.741994 11.319683 2.164045 9.569448 46 H 7.291737 4.025868 8.741353 2.147403 6.972254 47 H 10.867606 5.080313 13.144909 3.409922 10.934154 48 H 9.404297 5.892107 11.020773 3.410621 8.771541 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131357 8.076828 7.509695 8.385240 33 H 5.713143 4.873988 6.801786 6.111505 6.975772 34 H 7.000939 6.394935 8.217639 7.706328 8.531617 35 H 6.181464 4.657366 7.119068 5.837633 6.974679 36 H 7.658879 6.337298 8.712390 7.570760 8.677056 37 H 6.512626 5.579551 7.609809 6.824002 7.748780 38 H 6.866779 5.143697 7.709738 6.217147 7.430231 39 H 8.701442 6.875654 9.571652 7.939875 9.236348 40 H 11.143485 10.181250 12.367784 11.504585 12.536636 41 H 11.132118 9.361618 12.046497 10.424090 11.727618 42 H 9.259555 8.500294 10.384426 9.711304 10.592584 43 H 2.930687 4.310049 4.262440 5.311572 5.294260 44 H 9.743557 8.175403 10.464907 9.016555 10.134595 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289178 3.308207 0.000000 34 H 9.893595 2.581753 1.778910 0.000000 35 H 8.214417 3.061767 4.276262 4.721824 0.000000 36 H 9.952021 2.503468 4.739550 4.525265 1.775950 37 H 9.055411 2.485877 4.903289 4.856034 1.774447 38 H 8.593750 4.033015 2.558945 3.472682 3.479183 39 H 10.375975 4.297629 4.507113 4.625217 3.482584 40 H 13.885983 4.520493 6.126591 4.666470 6.468031 41 H 12.858020 5.795956 6.572172 6.167063 5.527148 42 H 11.873706 4.722310 3.645271 2.546039 6.707204 43 H 6.628720 5.174051 4.587251 5.244093 5.930401 44 H 11.122545 6.856451 4.778224 5.183673 7.046411 45 H 4.583721 6.844849 5.933914 7.029178 6.640078 46 H 4.599548 5.557033 4.369425 5.879661 3.815411 47 H 2.672352 8.959029 7.700920 9.066297 8.134723 48 H 2.673253 8.037762 6.593786 8.230499 6.064163 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975802 4.817491 0.000000 39 H 3.111687 4.656193 2.404074 0.000000 40 H 4.982641 6.195487 6.007733 4.953965 0.000000 41 H 4.493342 6.263688 4.740443 2.502964 4.302240 42 H 6.196790 7.013695 4.498564 5.231612 4.217644 43 H 6.850056 5.677419 6.556473 8.259281 9.366136 44 H 7.088530 8.242254 3.653996 4.478607 6.709393 45 H 7.967766 6.712116 7.406427 9.221616 11.201793 46 H 5.509738 4.980433 4.217236 5.846295 9.405225 47 H 9.697575 8.517961 8.747406 10.634816 13.283759 48 H 7.818304 7.245021 6.297520 7.902992 11.829240 41 42 43 44 45 41 H 0.000000 42 H 5.997209 0.000000 43 H 10.429835 7.571167 0.000000 44 H 5.425302 4.165325 9.273962 0.000000 45 H 11.588881 9.324086 2.286488 10.236216 0.000000 46 H 8.331312 7.901318 4.774289 7.375291 4.297798 47 H 13.104166 11.225603 4.721101 11.419172 2.461024 48 H 10.349519 10.099036 6.331079 8.962839 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643728999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100682478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2985. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2985. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2454 919. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000793 -0.000001359 -0.000000960 2 9 0.000000524 -0.000000751 0.000000624 3 9 -0.000000516 0.000000909 0.000001774 4 8 -0.000000354 0.000000631 0.000000397 5 7 0.000000353 -0.000000294 0.000001552 6 7 0.000000196 -0.000000183 -0.000000957 7 7 -0.000000090 0.000000215 0.000002060 8 7 0.000000279 -0.000000083 0.000002855 9 7 -0.000000545 0.000000549 -0.000002214 10 6 -0.000000073 0.000000105 0.000000395 11 6 0.000000018 -0.000000119 -0.000000487 12 6 0.000000325 -0.000000412 0.000000846 13 6 -0.000000186 0.000000282 0.000000751 14 6 -0.000000354 0.000000437 -0.000000961 15 6 0.000000246 -0.000000447 -0.000000827 16 6 0.000000185 -0.000000118 0.000000896 17 6 -0.000000528 0.000000947 0.000001038 18 6 0.000000311 -0.000000641 -0.000001282 19 6 0.000000054 0.000000064 0.000001248 20 6 -0.000000663 0.000001173 0.000001324 21 6 0.000000605 -0.000000686 0.000002266 22 6 0.000000757 -0.000001194 -0.000001442 23 6 -0.000000360 0.000000722 0.000001452 24 6 0.000000088 -0.000000391 -0.000001488 25 6 0.000000051 0.000000200 0.000002576 26 6 0.000000288 -0.000000781 -0.000001937 27 6 -0.000000292 0.000000231 -0.000001190 28 6 0.000000200 -0.000000616 -0.000001894 29 6 -0.000000656 0.000000516 -0.000001567 30 6 -0.000000314 0.000000065 -0.000001799 31 6 0.000000018 0.000000483 -0.000002257 32 1 0.000000283 -0.000000486 -0.000000463 33 1 0.000000414 -0.000000589 0.000000638 34 1 0.000000660 -0.000000933 0.000000762 35 1 -0.000000572 0.000000798 -0.000000977 36 1 -0.000000499 0.000000693 -0.000000707 37 1 -0.000000278 0.000000272 -0.000001542 38 1 -0.000000353 0.000000619 0.000000916 39 1 -0.000000791 0.000001290 0.000000898 40 1 0.000000257 -0.000000281 0.000001314 41 1 -0.000000995 0.000001670 0.000001521 42 1 0.000000748 -0.000000983 0.000002202 43 1 0.000000971 -0.000001682 -0.000001557 44 1 -0.000000234 0.000000648 0.000003045 45 1 0.000000703 -0.000001268 -0.000002118 46 1 -0.000000401 0.000000580 -0.000000954 47 1 0.000000433 -0.000000841 -0.000002438 48 1 -0.000000705 0.000001037 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001026 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 0.000000042 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 16 17 18 28 DE= 3.91D-11 DEPred=-2.32D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00288 0.00366 0.00387 0.00567 Eigenvalues --- 0.00786 0.01013 0.01220 0.01412 0.01517 Eigenvalues --- 0.01811 0.01863 0.01888 0.02046 0.02059 Eigenvalues --- 0.02122 0.02126 0.02134 0.02164 0.02170 Eigenvalues --- 0.02179 0.02185 0.02197 0.02206 0.02210 Eigenvalues --- 0.02223 0.02244 0.02249 0.02255 0.02269 Eigenvalues --- 0.02440 0.02485 0.02512 0.02803 0.04016 Eigenvalues --- 0.04855 0.05121 0.05270 0.05633 0.05671 Eigenvalues --- 0.05691 0.05823 0.06280 0.06609 0.06707 Eigenvalues --- 0.07863 0.08064 0.08411 0.09183 0.12629 Eigenvalues --- 0.14645 0.15323 0.15822 0.15945 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16037 0.16115 0.16174 0.16487 0.17007 Eigenvalues --- 0.17252 0.19471 0.20565 0.21822 0.22135 Eigenvalues --- 0.22600 0.22748 0.23343 0.23905 0.24032 Eigenvalues --- 0.24506 0.24645 0.24849 0.24991 0.25011 Eigenvalues --- 0.25264 0.25428 0.25871 0.26277 0.27676 Eigenvalues --- 0.27889 0.28822 0.29738 0.31303 0.32024 Eigenvalues --- 0.32689 0.33702 0.34224 0.34442 0.34453 Eigenvalues --- 0.34581 0.34602 0.34862 0.35202 0.35341 Eigenvalues --- 0.35358 0.35405 0.35452 0.35506 0.35525 Eigenvalues --- 0.35577 0.35895 0.35945 0.36040 0.36567 Eigenvalues --- 0.36897 0.41259 0.41751 0.42328 0.42783 Eigenvalues --- 0.43024 0.44690 0.44938 0.45284 0.45878 Eigenvalues --- 0.46504 0.46668 0.47104 0.47466 0.47658 Eigenvalues --- 0.48554 0.49081 0.49582 0.50205 0.52094 Eigenvalues --- 0.52714 0.53836 0.55168 0.56288 0.60479 Eigenvalues --- 0.64903 0.66682 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.79096128D-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= 1.64951407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 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1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 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-0.00000 -0.00511 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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=-8.198910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755618 -1.648170 2.625179 2 9 0 -3.559694 -0.992408 1.760098 3 9 0 -6.957360 -0.900084 -1.465828 4 8 0 -0.770166 0.263981 -1.213842 5 7 0 -2.124547 1.985152 0.756946 6 7 0 1.552753 -1.074006 0.258688 7 7 0 -1.844965 2.693604 -0.358488 8 7 0 -3.712044 3.486069 0.628918 9 7 0 8.602587 0.953167 -1.736072 10 6 0 -1.495267 -0.220716 -0.108246 11 6 0 -0.875460 -1.589152 0.299742 12 6 0 -1.368580 0.791868 1.058031 13 6 0 -2.971496 -0.418797 -0.465679 14 6 0 -0.802955 -2.541057 -0.895474 15 6 0 0.485722 -1.415528 0.911826 16 6 0 -3.933509 -0.789580 0.474211 17 6 0 -3.419598 -0.220237 -1.772637 18 6 0 2.651071 -0.970533 1.080289 19 6 0 -5.275007 -0.957507 0.170324 20 6 0 -4.755528 -0.378317 -2.129771 21 6 0 -3.245016 2.459677 1.321353 22 6 0 2.405818 -1.244615 2.403391 23 6 0 -5.663424 -0.744458 -1.145934 24 6 0 3.937302 -0.573021 0.495450 25 6 0 -2.825476 3.582293 -0.389102 26 6 0 5.135066 -0.651224 1.222370 27 6 0 3.973689 -0.098867 -0.824870 28 6 0 6.336401 -0.258383 0.654159 29 6 0 5.169944 0.295165 -1.404317 30 6 0 6.359043 0.218735 -0.665135 31 6 0 7.595654 0.623400 -1.255833 32 1 0 -1.536795 -2.013752 1.062287 33 1 0 -0.316009 1.058770 1.178579 34 1 0 -1.745607 0.384619 1.994847 35 1 0 -0.130036 -2.139158 -1.654277 36 1 0 -1.793311 -2.675597 -1.338445 37 1 0 -0.428783 -3.517769 -0.577782 38 1 0 -0.977620 1.215309 -1.288394 39 1 0 -2.687371 0.059886 -2.521819 40 1 0 -5.989042 -1.241722 0.934560 41 1 0 -5.094200 -0.222254 -3.148235 42 1 0 -3.669169 2.037193 2.221182 43 1 0 3.088558 -1.220886 3.241341 44 1 0 -2.892439 4.325215 -1.171690 45 1 0 5.134702 -1.033796 2.238152 46 1 0 3.046420 -0.042648 -1.385075 47 1 0 7.259829 -0.323058 1.220638 48 1 0 5.191893 0.664015 -2.424837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552188 4.266649 6.300787 0.000000 5 N 4.998667 3.454247 6.051562 2.946317 0.000000 6 N 2.562297 5.328977 8.684827 3.058513 4.809287 7 N 5.875058 4.584255 6.346447 2.791038 1.350654 8 N 7.092635 4.621638 5.844517 4.736271 2.188445 9 N 9.346786 12.803498 15.672254 9.412556 11.061263 10 C 3.817816 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370366 2.395020 3.813778 12 C 3.594712 2.911618 6.361370 2.407939 1.444322 13 C 4.995612 2.372570 4.137517 2.423177 2.826854 14 C 3.952391 4.129163 6.394904 2.823237 4.996365 15 C 1.750012 4.154995 7.830607 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324368 17 C 6.229944 3.618852 3.615534 2.750674 3.597177 18 C 2.537444 6.247897 9.940303 4.300224 5.625580 19 C 6.547653 2.338995 2.347468 4.868423 4.350720 20 C 7.388830 4.115605 2.358203 4.139395 4.565215 21 C 5.880429 3.494054 5.730434 4.168114 1.341335 22 C 1.713245 6.005395 10.136995 5.044513 5.802274 23 C 7.499472 3.596134 1.341947 4.996553 4.857507 24 C 3.976783 7.614471 11.074622 5.077647 6.584728 25 C 7.019107 5.107448 6.190599 3.989447 2.087005 26 C 4.705459 8.718051 12.390121 6.453254 7.737511 27 C 4.965799 8.014507 10.979099 4.773585 6.635793 28 C 6.079603 9.984718 13.477025 7.366518 8.753951 29 C 6.284876 9.374323 12.186218 5.943244 7.793376 30 C 6.760908 10.282508 13.387288 7.150437 8.781449 31 C 8.185864 11.668267 14.634046 8.373642 10.019378 32 H 2.798471 2.371119 6.083926 3.310068 4.053384 33 H 3.250932 3.881622 7.411987 2.561567 2.075275 34 H 3.284155 2.289591 6.386635 3.355848 2.058567 35 H 4.397635 4.973484 6.941410 2.525633 5.177065 36 H 4.823169 3.943881 5.462241 3.115039 5.120836 37 H 3.893220 4.652497 7.089656 3.850032 5.910944 38 H 5.149726 4.564474 6.345366 0.976535 2.468100 39 H 6.423645 4.494783 4.502162 2.329836 3.843660 40 H 6.965187 2.577868 2.610790 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379770 42 H 5.772681 3.066442 5.747508 4.831965 2.128979 43 H 2.450477 6.815097 11.098686 6.078094 6.605101 44 H 7.962780 6.108824 6.626753 4.582515 3.128129 45 H 4.438877 8.707627 12.647344 6.961892 8.000294 46 H 4.889541 7.378001 10.040784 3.832710 5.953077 47 H 6.784794 10.853623 14.480281 8.411428 9.675193 48 H 7.108404 9.841123 12.287004 6.096940 8.086992 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974915 2.255872 0.000000 9 N 7.601886 10.680740 12.792925 0.000000 10 C 3.186404 2.945874 4.381526 10.295362 0.000000 11 C 2.482595 4.440181 5.823438 10.022041 1.556673 12 C 3.557333 2.418692 3.596482 10.356506 1.549703 13 C 4.628481 3.311737 4.122442 11.724146 1.531746 14 C 3.005609 5.364309 6.863878 10.068785 2.546174 15 C 1.296835 4.891908 6.459639 8.860338 2.528328 16 C 5.497856 4.145839 4.284175 12.848200 2.570581 17 C 5.438701 3.601354 4.426024 12.079369 2.544257 18 C 1.375514 5.975811 7.781663 6.859523 4.378009 19 C 6.829325 5.037405 4.732709 14.137632 3.860945 20 C 6.781086 4.587540 4.861348 13.430082 3.839362 21 C 6.052665 2.199257 1.323277 12.328143 3.505693 22 C 2.314428 6.419245 7.934505 7.769514 4.751332 23 C 7.358993 5.198170 4.985513 14.378779 4.327197 24 C 2.448084 6.695869 8.660631 5.392015 5.477351 25 C 6.424144 1.323671 1.353376 11.803697 4.038714 26 C 3.733684 7.899862 9.784719 4.832200 6.776223 27 C 2.825938 6.470868 8.604403 4.833608 5.517053 28 C 4.868771 8.756394 10.723470 3.509510 7.868781 29 C 4.210022 7.487003 9.654305 3.510851 6.809623 30 C 5.062120 8.574658 10.666623 2.592255 7.886282 31 C 6.456904 9.706505 11.815718 1.163311 9.201866 32 H 3.327792 4.926741 5.930224 10.928884 2.141693 33 H 2.981141 2.715321 4.210340 9.383374 2.164176 34 H 4.002625 3.298404 3.918116 11.014904 2.202748 35 H 2.761479 5.289200 7.048896 9.264334 2.816822 36 H 4.038820 5.458141 6.746716 11.018200 2.762002 37 H 3.255480 6.374545 7.828773 10.143794 3.496915 38 H 3.746626 1.949967 4.038504 9.594243 1.929475 39 H 5.195727 3.510857 4.766112 11.352467 2.706507 40 H 7.573876 5.859364 5.256438 14.995515 4.724819 41 H 7.517619 5.180970 5.470732 13.819472 4.711035 42 H 6.387441 3.226964 2.153227 12.939512 3.905155 43 H 3.358048 7.254079 8.673429 7.739875 5.764680 44 H 7.138438 2.102535 2.148978 11.992701 4.873242 45 H 4.092707 8.327773 10.063982 5.636373 7.079772 46 H 2.448816 5.697947 7.885737 5.655603 4.721115 47 H 5.836094 9.720657 11.629342 3.489109 8.855965 48 H 4.844107 7.609625 9.826978 3.491539 7.132142 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839802 4.484743 17 C 3.555463 3.639191 1.395836 3.605890 4.887391 18 C 3.664474 4.389094 5.857277 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862387 5.826286 20 C 4.735355 4.796127 2.440002 4.671592 6.147994 21 C 4.801198 2.524270 3.399104 5.990436 5.394750 22 C 3.912906 4.494812 6.150532 4.781160 2.437364 23 C 5.072286 5.065910 2.795582 5.187934 6.518950 24 C 4.922753 5.507432 6.977037 5.317694 3.577232 25 C 5.569642 3.464565 4.004485 6.468571 6.134709 26 C 6.152834 6.663852 8.283712 6.581551 4.721969 27 C 5.196147 5.733983 6.961822 5.365221 4.112860 28 C 7.342172 7.786711 9.376392 7.653911 5.969574 29 C 6.557543 7.004439 8.226410 6.631635 5.498447 30 C 7.519141 7.938132 9.354421 7.678784 6.297105 31 C 8.892411 9.259580 10.647778 8.982219 7.707600 32 H 1.095045 2.810661 2.633805 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863995 4.219256 3.064684 35 H 2.162488 4.181090 3.527932 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780896 3.728758 39 H 3.736783 3.884628 2.130158 3.600128 4.902579 40 H 5.164535 5.049693 3.426873 5.650911 6.477136 41 H 5.617359 5.709761 3.426457 5.372761 7.003109 42 H 4.964586 2.862947 3.706462 6.236113 5.558670 43 H 4.949956 5.355754 7.149098 5.830948 3.498468 44 H 6.419739 4.447285 4.796910 7.182473 6.979193 45 H 6.339393 6.856997 8.567344 6.880931 4.849523 46 H 4.539981 5.114431 6.099352 4.615132 3.703745 47 H 8.284562 8.701663 10.369805 8.625887 6.868579 48 H 7.022312 7.428763 8.464733 6.967757 6.132362 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614890 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096973 6.825562 4.137980 4.716579 22 C 6.641977 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610343 1.388810 1.387901 24 C 7.873819 7.706663 1.467802 9.226059 9.082676 25 C 4.591984 4.089790 7.271857 5.188733 4.737242 26 C 9.100436 9.074034 2.508461 10.467580 10.446778 27 C 8.042915 7.454776 2.477650 9.341630 8.830634 28 C 10.285213 10.053373 3.777618 11.642494 11.436588 29 C 9.358333 8.612870 3.757656 10.636996 9.974711 30 C 10.404396 9.850943 4.267309 11.723168 11.226546 31 C 11.743558 11.059592 5.696225 13.045578 12.422516 32 H 2.754754 3.846874 4.315884 3.985659 4.819142 33 H 4.122965 4.469653 3.596011 5.447350 5.720117 34 H 2.911699 4.166777 4.690802 4.193668 5.162768 35 H 4.562700 3.810181 4.071621 5.585355 4.972105 36 H 3.379827 2.976932 5.339480 4.165384 3.831243 37 H 4.564298 4.609379 4.327022 5.531771 5.566467 38 H 3.982919 2.873767 4.853448 5.031553 4.185708 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645596 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333531 4.594438 7.091790 3.969001 5.093688 43 H 7.559925 8.276314 2.219057 8.913458 9.544027 44 H 5.473020 4.615210 7.990423 5.948511 5.149003 45 H 9.241406 9.482845 2.740998 10.613377 10.831669 46 H 7.261836 6.480056 2.663699 8.514833 7.844593 47 H 11.227895 11.091457 4.656133 12.594753 12.473857 48 H 9.684544 8.681304 4.627465 10.905054 10.006234 21 22 23 24 25 21 C 0.000000 22 C 6.842844 0.000000 23 C 4.711972 8.829526 0.000000 24 C 7.839966 2.537069 9.741534 0.000000 25 C 2.088525 7.646143 5.229485 7.986503 0.000000 26 C 8.939422 3.032444 11.055539 1.403270 9.159134 27 C 7.953748 3.767310 9.664048 1.403350 7.743996 28 C 9.981811 4.413836 12.143822 2.424843 9.988952 29 C 9.106367 4.950753 10.886204 2.425339 8.704171 30 C 10.060115 5.213947 12.070569 2.799762 9.784943 31 C 11.293091 6.619199 13.329901 4.228706 10.867668 32 H 4.795488 4.234894 4.849373 5.688826 5.923086 33 H 3.249924 3.770158 6.103265 4.606524 3.888858 34 H 2.647204 4.478352 5.146709 5.954890 4.132124 35 H 6.301329 4.867796 5.729048 4.859769 6.449888 36 H 5.962634 5.803596 4.329450 6.373689 6.413096 37 H 6.875154 4.699956 5.951094 5.374576 7.496040 38 H 3.674278 5.579261 5.081117 5.526000 3.134631 39 H 4.565077 7.204165 3.375933 7.306899 4.120061 40 H 4.623813 8.522391 2.163736 9.958528 5.918729 41 H 5.530773 9.387015 2.146142 9.745128 5.218669 42 H 1.080783 6.907165 4.801261 8.224948 3.148450 43 H 7.572784 1.081137 9.801651 2.946186 8.439576 44 H 3.133656 8.477956 5.777595 8.568398 1.081138 45 H 9.124941 2.741999 11.319686 2.164045 9.569492 46 H 7.291676 4.025863 8.741345 2.147404 6.972181 47 H 10.867637 5.080315 13.144912 3.409922 10.934185 48 H 9.404242 5.892103 11.020767 3.410621 8.771474 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811449 6.131360 8.076825 7.509699 8.385240 33 H 5.713161 4.873955 6.801799 6.111474 6.975763 34 H 7.000953 6.394912 8.217648 7.706306 8.531610 35 H 6.181452 4.657388 7.119059 5.837653 6.974684 36 H 7.658868 6.337316 8.712382 7.570778 8.677061 37 H 6.512607 5.579579 7.609796 6.824029 7.748786 38 H 6.866790 5.143672 7.709746 6.217124 7.430224 39 H 8.701445 6.875649 9.571656 7.939872 9.236348 40 H 11.143487 10.181243 12.367786 11.504579 12.536633 41 H 11.132120 9.361616 12.046500 10.424089 11.727619 42 H 9.259576 8.500262 10.384443 9.711272 10.592575 43 H 2.930691 4.310041 4.262441 5.311564 5.294255 44 H 9.743577 8.175359 10.464921 9.016509 10.134579 45 H 1.085437 3.406486 2.134099 3.877493 3.390711 46 H 3.395817 1.084812 3.876725 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411882 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289168 3.308208 0.000000 34 H 9.893588 2.581754 1.778910 0.000000 35 H 8.214424 3.061767 4.276261 4.721824 0.000000 36 H 9.952028 2.503468 4.739550 4.525266 1.775950 37 H 9.055420 2.485877 4.903289 4.856035 1.774447 38 H 8.593744 4.033015 2.558943 3.472682 3.479183 39 H 10.375975 4.297629 4.507114 4.625217 3.482583 40 H 13.885981 4.520492 6.126591 4.666469 6.468031 41 H 12.858021 5.795955 6.572173 6.167063 5.527147 42 H 11.873696 4.722310 3.645273 2.546040 6.707201 43 H 6.628716 5.174051 4.587254 5.244096 5.930400 44 H 11.122527 6.856451 4.778223 5.183674 7.046408 45 H 4.583722 6.844841 5.933951 7.029207 6.640052 46 H 4.599549 5.557040 4.369368 5.879621 3.815455 47 H 2.672353 8.959024 7.700944 9.066316 8.134707 48 H 2.673254 8.037768 6.593741 8.230466 6.064196 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975802 4.817491 0.000000 39 H 3.111685 4.656191 2.404077 0.000000 40 H 4.982641 6.195486 6.007735 4.953965 0.000000 41 H 4.493340 6.263686 4.740446 2.502964 4.302240 42 H 6.196788 7.013694 4.498562 5.231608 4.217641 43 H 6.850056 5.677417 6.556474 8.259282 9.366136 44 H 7.088530 8.242253 3.653994 4.478608 6.709398 45 H 7.967742 6.712077 7.406448 9.221620 11.201798 46 H 5.509772 4.980485 4.217190 5.846286 9.405215 47 H 9.697561 8.517937 8.747421 10.634821 13.283764 48 H 7.818333 7.245063 6.297485 7.902985 11.829230 41 42 43 44 45 41 H 0.000000 42 H 5.997204 0.000000 43 H 10.429836 7.571174 0.000000 44 H 5.425307 4.165325 9.273964 0.000000 45 H 11.588883 9.324130 2.286503 10.236260 0.000000 46 H 8.331308 7.901263 4.774280 7.375215 4.297798 47 H 13.104169 11.225634 4.721105 11.419204 2.461026 48 H 10.349517 10.098986 6.331070 8.962767 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644871712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101825027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3526. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2318 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000760 -0.000001286 -0.000001140 2 9 0.000000547 -0.000000765 0.000000672 3 9 -0.000000409 0.000000922 0.000001810 4 8 -0.000000336 0.000000529 0.000000419 5 7 0.000000384 -0.000000370 0.000001682 6 7 -0.000000073 -0.000000182 -0.000000977 7 7 0.000000032 0.000000216 0.000001702 8 7 0.000000377 -0.000000352 0.000002795 9 7 -0.000000516 0.000000557 -0.000002216 10 6 0.000000052 0.000000007 0.000000395 11 6 0.000000078 -0.000000009 -0.000000439 12 6 0.000000440 -0.000000572 0.000000837 13 6 -0.000000059 0.000000370 0.000000738 14 6 -0.000000326 0.000000406 -0.000000974 15 6 0.000000217 -0.000000530 -0.000000765 16 6 0.000000015 -0.000000160 0.000000999 17 6 -0.000000608 0.000000961 0.000000911 18 6 0.000000363 -0.000000608 -0.000001329 19 6 0.000000046 0.000000074 0.000001199 20 6 -0.000000742 0.000001150 0.000001384 21 6 0.000000330 -0.000000340 0.000002258 22 6 0.000000744 -0.000001296 -0.000001263 23 6 -0.000000383 0.000000729 0.000001390 24 6 0.000000182 -0.000000364 -0.000001507 25 6 -0.000000104 0.000000353 0.000002902 26 6 0.000000407 -0.000000749 -0.000001922 27 6 -0.000000206 0.000000273 -0.000001333 28 6 0.000000202 -0.000000500 -0.000002127 29 6 -0.000000355 0.000000478 -0.000001439 30 6 -0.000000196 0.000000123 -0.000001906 31 6 -0.000000461 0.000000323 -0.000002050 32 1 0.000000289 -0.000000474 -0.000000479 33 1 0.000000422 -0.000000572 0.000000643 34 1 0.000000623 -0.000000927 0.000000764 35 1 -0.000000584 0.000000786 -0.000000972 36 1 -0.000000500 0.000000688 -0.000000712 37 1 -0.000000291 0.000000294 -0.000001550 38 1 -0.000000416 0.000000692 0.000000916 39 1 -0.000000759 0.000001309 0.000000896 40 1 0.000000272 -0.000000281 0.000001302 41 1 -0.000000976 0.000001676 0.000001534 42 1 0.000000796 -0.000000982 0.000002171 43 1 0.000001019 -0.000001685 -0.000001499 44 1 -0.000000196 0.000000611 0.000003038 45 1 0.000000685 -0.000001228 -0.000002073 46 1 -0.000000432 0.000000541 -0.000000973 47 1 0.000000379 -0.000000811 -0.000002418 48 1 -0.000000733 0.000000975 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003038 RMS 0.000001024 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 0.000000046 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 16 17 18 29 DE= 2.46D-11 DEPred=-8.20D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00276 0.00364 0.00369 0.00572 Eigenvalues --- 0.00768 0.01017 0.01298 0.01418 0.01517 Eigenvalues --- 0.01812 0.01861 0.01894 0.02046 0.02060 Eigenvalues --- 0.02120 0.02124 0.02131 0.02164 0.02169 Eigenvalues --- 0.02180 0.02189 0.02197 0.02205 0.02216 Eigenvalues --- 0.02224 0.02244 0.02251 0.02255 0.02269 Eigenvalues --- 0.02442 0.02485 0.02514 0.02805 0.04018 Eigenvalues --- 0.04858 0.05115 0.05270 0.05635 0.05674 Eigenvalues --- 0.05690 0.05835 0.06322 0.06634 0.06724 Eigenvalues --- 0.07873 0.08096 0.08443 0.09179 0.12614 Eigenvalues --- 0.14637 0.15368 0.15801 0.15940 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16037 0.16110 0.16174 0.16487 0.17007 Eigenvalues --- 0.17358 0.19453 0.20493 0.21863 0.22151 Eigenvalues --- 0.22623 0.22765 0.23324 0.23930 0.24016 Eigenvalues --- 0.24530 0.24646 0.24854 0.24992 0.25008 Eigenvalues --- 0.25258 0.25433 0.25871 0.26351 0.27632 Eigenvalues --- 0.27903 0.28821 0.29755 0.31298 0.32054 Eigenvalues --- 0.32690 0.33730 0.34221 0.34445 0.34461 Eigenvalues --- 0.34571 0.34598 0.34864 0.35215 0.35342 Eigenvalues --- 0.35364 0.35401 0.35454 0.35499 0.35528 Eigenvalues --- 0.35571 0.35894 0.35949 0.36052 0.36555 Eigenvalues --- 0.36892 0.41206 0.41678 0.42328 0.42735 Eigenvalues --- 0.42939 0.44773 0.44948 0.45307 0.46042 Eigenvalues --- 0.46515 0.46694 0.47153 0.47471 0.47623 Eigenvalues --- 0.48579 0.49118 0.49566 0.50114 0.52165 Eigenvalues --- 0.52680 0.53855 0.55130 0.56280 0.60500 Eigenvalues --- 0.64943 0.66653 1.26201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.93283924D-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: 0.35078 0.64922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 -0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 0.00000 2.50138 R13 2.50063 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0.00000 2.04920 R32 2.59510 0.00000 0.00000 -0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R34 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R44 2.05118 0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 0.00000 -0.00000 2.61988 R46 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 0.00000 -0.00000 2.64979 R50 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0.00000 -2.98597 D43 1.21636 -0.00000 0.00000 -0.00000 0.00000 1.21636 D44 -0.89328 -0.00000 0.00000 -0.00000 0.00000 -0.89328 D45 -0.88319 0.00000 0.00000 -0.00000 0.00000 -0.88319 D46 -2.96405 0.00000 0.00000 -0.00000 0.00000 -2.96405 D47 1.20950 0.00000 0.00000 -0.00000 0.00000 1.20950 D48 -3.05104 0.00000 -0.00000 -0.00000 -0.00000 -3.05104 D49 0.08116 -0.00000 -0.00000 -0.00000 -0.00000 0.08116 D50 1.16226 -0.00000 -0.00000 -0.00000 -0.00000 1.16226 D51 -1.98872 -0.00000 -0.00000 -0.00000 -0.00000 -1.98872 D52 -0.94911 0.00000 -0.00000 -0.00000 -0.00000 -0.94911 D53 2.18309 0.00000 -0.00000 -0.00000 -0.00000 2.18309 D54 1.11616 -0.00000 0.00000 0.00000 0.00000 1.11617 D55 -0.98184 -0.00000 0.00000 0.00000 0.00000 -0.98184 D56 -3.07523 -0.00000 0.00000 0.00000 0.00000 -3.07523 D57 -1.05121 0.00000 -0.00000 -0.00000 -0.00000 -1.05121 D58 3.13397 0.00000 -0.00000 -0.00000 -0.00000 3.13397 D59 1.04058 0.00000 0.00000 -0.00000 0.00000 1.04058 D60 -3.12094 -0.00000 0.00000 0.00000 0.00000 -3.12094 D61 1.06424 -0.00000 0.00000 0.00000 0.00000 1.06424 D62 -1.02915 -0.00000 0.00000 0.00000 0.00000 -1.02915 D63 1.88277 -0.00000 -0.00000 0.00000 -0.00000 1.88277 D64 -1.24488 -0.00000 -0.00000 -0.00000 -0.00000 -1.24488 D65 -2.23599 -0.00000 -0.00000 0.00000 -0.00000 -2.23599 D66 0.91955 0.00000 -0.00000 -0.00000 -0.00000 0.91955 D67 -0.15136 -0.00000 -0.00000 0.00000 -0.00000 -0.15137 D68 3.00417 0.00000 -0.00000 -0.00000 -0.00000 3.00417 D69 -0.00542 -0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D70 3.12792 -0.00000 -0.00000 0.00000 -0.00000 3.12792 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00464 0.00000 -0.00000 0.00000 -0.00000 -0.00464 D73 -3.13024 0.00000 0.00000 -0.00000 0.00000 -3.13024 D74 0.01816 -0.00000 0.00000 -0.00000 0.00000 0.01816 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13226 -0.00000 -0.00000 0.00000 -0.00000 -3.13226 D77 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D78 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 -0.00000 -0.00000 -0.00000 -0.00000 0.00307 D80 -3.13599 -0.00000 -0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D84 -0.00642 0.00000 0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 0.00000 -0.00000 0.00000 -0.00000 0.00330 D86 -3.12561 0.00000 -0.00000 0.00000 -0.00000 -3.12562 D87 3.12968 0.00000 0.00000 0.00000 0.00000 3.12968 D88 0.00077 -0.00000 -0.00000 0.00000 -0.00000 0.00077 D89 -2.96251 -0.00000 -0.00003 0.00000 -0.00003 -2.96253 D90 0.18150 -0.00000 -0.00003 0.00000 -0.00003 0.18147 D91 0.19486 -0.00000 -0.00003 0.00000 -0.00003 0.19483 D92 -2.94432 -0.00000 -0.00003 0.00000 -0.00003 -2.94435 D93 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D98 -0.00268 0.00000 -0.00000 0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D102 0.02424 -0.00000 -0.00000 -0.00000 -0.00000 0.02424 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 -0.00000 -0.00000 -0.00000 -3.11976 D105 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D106 -0.00570 -0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 -0.00000 0.00000 3.13365 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.554702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625176 2 9 0 -3.559695 -0.992416 1.760094 3 9 0 -6.957359 -0.900080 -1.465835 4 8 0 -0.770165 0.263987 -1.213838 5 7 0 -2.124550 1.985150 0.756955 6 7 0 1.552754 -1.074005 0.258687 7 7 0 -1.844970 2.693606 -0.358478 8 7 0 -3.712049 3.486066 0.628933 9 7 0 8.602591 0.953154 -1.736077 10 6 0 -1.495267 -0.220714 -0.108246 11 6 0 -0.875459 -1.589151 0.299738 12 6 0 -1.368582 0.791865 1.058036 13 6 0 -2.971496 -0.418794 -0.465681 14 6 0 -0.802953 -2.541052 -0.895481 15 6 0 0.485723 -1.415528 0.911824 16 6 0 -3.933509 -0.789582 0.474208 17 6 0 -3.419597 -0.220229 -1.772637 18 6 0 2.651072 -0.970532 1.080288 19 6 0 -5.275007 -0.957509 0.170319 20 6 0 -4.755527 -0.378309 -2.129774 21 6 0 -3.245019 2.459673 1.321364 22 6 0 2.405817 -1.244615 2.403390 23 6 0 -5.663423 -0.744455 -1.145938 24 6 0 3.937303 -0.573022 0.495449 25 6 0 -2.825482 3.582294 -0.389088 26 6 0 5.135062 -0.651194 1.222380 27 6 0 3.973695 -0.098900 -0.824883 28 6 0 6.336398 -0.258356 0.654168 29 6 0 5.169951 0.295129 -1.404331 30 6 0 6.359046 0.218729 -0.665138 31 6 0 7.595656 0.623391 -1.255837 32 1 0 -1.536794 -2.013754 1.062282 33 1 0 -0.316011 1.058769 1.178586 34 1 0 -1.745609 0.384613 1.994849 35 1 0 -0.130034 -2.139150 -1.654282 36 1 0 -1.793308 -2.675591 -1.338452 37 1 0 -0.428781 -3.517765 -0.577791 38 1 0 -0.977622 1.215315 -1.288389 39 1 0 -2.687369 0.059897 -2.521818 40 1 0 -5.989042 -1.241727 0.934553 41 1 0 -5.094198 -0.222242 -3.148237 42 1 0 -3.669170 2.037186 2.221193 43 1 0 3.088557 -1.220888 3.241340 44 1 0 -2.892447 4.325218 -1.171673 45 1 0 5.134695 -1.033737 2.238172 46 1 0 3.046430 -0.042703 -1.385096 47 1 0 7.259822 -0.323007 1.220655 48 1 0 5.191904 0.663953 -2.424860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552185 4.266649 6.300787 0.000000 5 N 4.998663 3.454247 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058514 4.809290 7 N 5.875055 4.584254 6.346442 2.791038 1.350654 8 N 7.092631 4.621638 5.844516 4.736273 2.188445 9 N 9.346786 12.803501 15.672254 9.412558 11.061274 10 C 3.817815 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370366 2.395020 3.813778 12 C 3.594708 2.911618 6.361370 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129162 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830607 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229943 3.618852 3.615534 2.750674 3.597177 18 C 2.537444 6.247899 9.940304 4.300223 5.625581 19 C 6.547653 2.338995 2.347468 4.868423 4.350719 20 C 7.388830 4.115605 2.358203 4.139395 4.565214 21 C 5.880424 3.494055 5.730435 4.168116 1.341335 22 C 1.713245 6.005395 10.136995 5.044511 5.802272 23 C 7.499472 3.596134 1.341947 4.996553 4.857506 24 C 3.976784 7.614473 11.074622 5.077648 6.584732 25 C 7.019104 5.107447 6.190595 3.989448 2.087005 26 C 4.705459 8.718049 12.390120 6.453249 7.737500 27 C 4.965800 8.014514 10.979101 4.773592 6.635817 28 C 6.079603 9.984717 13.477024 7.366514 8.753944 29 C 6.284877 9.374330 12.186219 5.943251 7.793399 30 C 6.760909 10.282511 13.387288 7.150438 8.781458 31 C 8.185865 11.668270 14.634046 8.373643 10.019388 32 H 2.798471 2.371118 6.083927 3.310068 4.053383 33 H 3.250928 3.881623 7.411987 2.561567 2.075275 34 H 3.284152 2.289591 6.386635 3.355848 2.058567 35 H 4.397636 4.973483 6.941409 2.525634 5.177066 36 H 4.823170 3.943880 5.462241 3.115040 5.120836 37 H 3.893223 4.652496 7.089656 3.850033 5.910944 38 H 5.149724 4.564474 6.345364 0.976535 2.468101 39 H 6.423644 4.494783 4.502162 2.329836 3.843659 40 H 6.965187 2.577868 2.610789 5.841185 5.037715 41 H 8.341817 5.199959 2.600252 4.761888 5.379769 42 H 5.772677 3.066445 5.747511 4.831967 2.128979 43 H 2.450477 6.815097 11.098686 6.078093 6.605100 44 H 7.962776 6.108822 6.626747 4.582516 3.128129 45 H 4.438876 8.707622 12.647343 6.961885 8.000270 46 H 4.889543 7.378012 10.040787 3.832726 5.953117 47 H 6.784793 10.853619 14.480279 8.411422 9.675177 48 H 7.108405 9.841132 12.287006 6.096951 8.087027 6 7 8 9 10 6 N 0.000000 7 N 5.110804 0.000000 8 N 6.974918 2.255872 0.000000 9 N 7.601885 10.680753 12.792938 0.000000 10 C 3.186405 2.945873 4.381527 10.295365 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557335 2.418693 3.596482 10.356513 1.549703 13 C 4.628482 3.311735 4.122443 11.724147 1.531746 14 C 3.005608 5.364309 6.863879 10.068780 2.546174 15 C 1.296835 4.891909 6.459639 8.860338 2.528328 16 C 5.497857 4.145836 4.284175 12.848202 2.570581 17 C 5.438702 3.601351 4.426025 12.079369 2.544257 18 C 1.375514 5.975814 7.781664 6.859523 4.378009 19 C 6.829326 5.037402 4.732708 14.137634 3.860945 20 C 6.781087 4.587536 4.861348 13.430082 3.839362 21 C 6.052668 2.199257 1.323277 12.328155 3.505694 22 C 2.314428 6.419244 7.934502 7.769516 4.751331 23 C 7.358993 5.198166 4.985513 14.378779 4.327197 24 C 2.448084 6.695874 8.660635 5.392016 5.477352 25 C 6.424148 1.323671 1.353376 11.803711 4.038714 26 C 3.733686 7.899851 9.784706 4.832200 6.776219 27 C 2.825935 6.470896 8.604431 4.833608 5.517061 28 C 4.868772 8.756387 10.723461 3.509510 7.868778 29 C 4.210020 7.487030 9.654334 3.510851 6.809630 30 C 5.062120 8.574668 10.666633 2.592255 7.886284 31 C 6.456904 9.706517 11.815730 1.163311 9.201868 32 H 3.327792 4.926740 5.930223 10.928883 2.141693 33 H 2.981145 2.715322 4.210340 9.383383 2.164176 34 H 4.002627 3.298404 3.918115 11.014912 2.202748 35 H 2.761478 5.289201 7.048898 9.264328 2.816822 36 H 4.038819 5.458140 6.746717 11.018195 2.762002 37 H 3.255478 6.374545 7.828773 10.143787 3.496915 38 H 3.746629 1.949967 4.038506 9.594249 1.929475 39 H 5.195727 3.510854 4.766113 11.352467 2.706507 40 H 7.573877 5.859361 5.256437 14.995517 4.724819 41 H 7.517619 5.180966 5.470731 13.819471 4.711035 42 H 6.387443 3.226964 2.153227 12.939522 3.905157 43 H 3.358048 7.254078 8.673427 7.739878 5.764679 44 H 7.138442 2.102534 2.148978 11.992717 4.873242 45 H 4.092712 8.327749 10.063953 5.636373 7.079766 46 H 2.448811 5.697993 7.885782 5.655603 4.721128 47 H 5.836096 9.720641 11.629322 3.489109 8.855961 48 H 4.844103 7.609667 9.827022 3.491539 7.132153 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839802 4.484744 17 C 3.555464 3.639191 1.395836 3.605890 4.887391 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862386 5.826286 20 C 4.735355 4.796127 2.440002 4.671593 6.147994 21 C 4.801198 2.524270 3.399105 5.990437 5.394751 22 C 3.912906 4.494810 6.150532 4.781161 2.437364 23 C 5.072287 5.065910 2.795582 5.187934 6.518951 24 C 4.922753 5.507435 6.977038 5.317692 3.577232 25 C 5.569642 3.464566 4.004484 6.468572 6.134710 26 C 6.152837 6.663844 8.283709 6.581559 4.721971 27 C 5.196145 5.734001 6.961827 5.365208 4.112859 28 C 7.342174 7.786706 9.376390 7.653917 5.969576 29 C 6.557541 7.004456 8.226415 6.631623 5.498446 30 C 7.519141 7.938139 9.354423 7.678781 6.297105 31 C 8.892410 9.259588 10.647779 8.982215 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064685 35 H 2.162488 4.181091 3.527932 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416168 2.706048 3.780896 3.728759 39 H 3.736784 3.884627 2.130158 3.600129 4.902579 40 H 5.164535 5.049693 3.426873 5.650911 6.477137 41 H 5.617360 5.709760 3.426457 5.372762 7.003109 42 H 4.964587 2.862947 3.706464 6.236114 5.558670 43 H 4.949956 5.355752 7.149098 5.830949 3.498468 44 H 6.419739 4.447285 4.796908 7.182474 6.979194 45 H 6.339398 6.856979 8.567339 6.880947 4.849527 46 H 4.539976 5.114463 6.099361 4.615107 3.703742 47 H 8.284565 8.701652 10.369801 8.625897 6.868581 48 H 7.022308 7.428789 8.464740 6.967737 6.132360 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385699 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427733 4.096974 6.825563 4.137981 4.716580 22 C 6.641977 7.240443 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873820 7.706663 1.467802 9.226060 9.082676 25 C 4.591983 4.089788 7.271859 5.188730 4.737239 26 C 9.100434 9.074031 2.508461 10.467578 10.446777 27 C 8.042920 7.454779 2.477650 9.341634 8.830636 28 C 10.285212 10.053371 3.777619 11.642493 11.436586 29 C 9.358338 8.612872 3.757656 10.636999 9.974712 30 C 10.404398 9.850943 4.267309 11.723169 11.226546 31 C 11.743560 11.059592 5.696226 13.045579 12.422515 32 H 2.754754 3.846874 4.315884 3.985660 4.819143 33 H 4.122965 4.469653 3.596013 5.447349 5.720116 34 H 2.911699 4.166776 4.690804 4.193668 5.162767 35 H 4.562699 3.810182 4.071621 5.585355 4.972106 36 H 3.379826 2.976933 5.339480 4.165383 3.831244 37 H 4.564297 4.609380 4.327022 5.531771 5.566468 38 H 3.982918 2.873765 4.853449 5.031552 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645598 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333534 4.594441 7.091790 3.969004 5.093692 43 H 7.559925 8.276313 2.219058 8.913458 9.544027 44 H 5.473017 4.615207 7.990425 5.948508 5.148999 45 H 9.241402 9.482842 2.740999 10.613375 10.831668 46 H 7.261845 6.480062 2.663699 8.514840 7.844597 47 H 11.227892 11.091454 4.656133 12.594751 12.473854 48 H 9.684551 8.681308 4.627465 10.905059 10.006236 21 22 23 24 25 21 C 0.000000 22 C 6.842841 0.000000 23 C 4.711973 8.829526 0.000000 24 C 7.839969 2.537070 9.741534 0.000000 25 C 2.088525 7.646141 5.229482 7.986508 0.000000 26 C 8.939410 3.032443 11.055538 1.403270 9.159122 27 C 7.953773 3.767313 9.664050 1.403350 7.744024 28 C 9.981802 4.413836 12.143821 2.424843 9.988944 29 C 9.106392 4.950755 10.886206 2.425339 8.704201 30 C 10.060123 5.213948 12.070570 2.799763 9.784954 31 C 11.293101 6.619201 13.329901 4.228706 10.867681 32 H 4.795488 4.234894 4.849374 5.688826 5.923085 33 H 3.249923 3.770156 6.103265 4.606528 3.888858 34 H 2.647203 4.478351 5.146708 5.954893 4.132124 35 H 6.301331 4.867797 5.729047 4.859767 6.449890 36 H 5.962635 5.803597 4.329450 6.373688 6.413096 37 H 6.875155 4.699958 5.951094 5.374574 7.496041 38 H 3.674279 5.579260 5.081115 5.526003 3.134632 39 H 4.565079 7.204164 3.375933 7.306899 4.120060 40 H 4.623813 8.522392 2.163736 9.958530 5.918726 41 H 5.530775 9.387014 2.146142 9.745127 5.218666 42 H 1.080783 6.907162 4.801265 8.224950 3.148450 43 H 7.572782 1.081137 9.801651 2.946187 8.439575 44 H 3.133656 8.477955 5.777591 8.568403 1.081138 45 H 9.124914 2.741995 11.319684 2.164045 9.569465 46 H 7.291717 4.025867 8.741350 2.147403 6.972229 47 H 10.867619 5.080314 13.144910 3.409922 10.934167 48 H 9.404280 5.892106 11.020770 3.410621 8.771520 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811451 6.131358 8.076827 7.509696 8.385240 33 H 5.713151 4.873978 6.801792 6.111496 6.975770 34 H 7.000946 6.394929 8.217644 7.706322 8.531617 35 H 6.181459 4.657373 7.119064 5.837639 6.974680 36 H 7.658875 6.337304 8.712387 7.570766 8.677057 37 H 6.512618 5.579560 7.609804 6.824011 7.748781 38 H 6.866784 5.143689 7.709741 6.217140 7.430230 39 H 8.701442 6.875652 9.571653 7.939873 9.236347 40 H 11.143486 10.181248 12.367785 11.504583 12.536635 41 H 11.132118 9.361617 12.046498 10.424089 11.727618 42 H 9.259564 8.500284 10.384434 9.711294 10.592583 43 H 2.930689 4.310046 4.262440 5.311569 5.294258 44 H 9.743565 8.175389 10.464914 9.016540 10.134591 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289177 3.308207 0.000000 34 H 9.893595 2.581753 1.778910 0.000000 35 H 8.214419 3.061767 4.276262 4.721824 0.000000 36 H 9.952023 2.503468 4.739550 4.525265 1.775950 37 H 9.055413 2.485877 4.903289 4.856034 1.774447 38 H 8.593749 4.033015 2.558945 3.472682 3.479183 39 H 10.375975 4.297630 4.507113 4.625217 3.482583 40 H 13.885983 4.520493 6.126591 4.666469 6.468030 41 H 12.858020 5.795956 6.572173 6.167062 5.527147 42 H 11.873705 4.722310 3.645271 2.546039 6.707203 43 H 6.628719 5.174051 4.587252 5.244095 5.930401 44 H 11.122541 6.856451 4.778224 5.183673 7.046410 45 H 4.583722 6.844846 5.933928 7.029190 6.640069 46 H 4.599549 5.557035 4.369407 5.879648 3.815426 47 H 2.672353 8.959027 7.700930 9.066306 8.134717 48 H 2.673254 8.037764 6.593772 8.230489 6.064174 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975802 4.817491 0.000000 39 H 3.111687 4.656192 2.404075 0.000000 40 H 4.982640 6.195486 6.007734 4.953965 0.000000 41 H 4.493341 6.263688 4.740444 2.502964 4.302240 42 H 6.196789 7.013695 4.498563 5.231611 4.217644 43 H 6.850056 5.677418 6.556473 8.259281 9.366136 44 H 7.088530 8.242253 3.653995 4.478606 6.709395 45 H 7.967757 6.712102 7.406435 9.221617 11.201795 46 H 5.509750 4.980451 4.217221 5.846291 9.405221 47 H 9.697570 8.517952 8.747412 10.634817 13.283761 48 H 7.818314 7.245035 6.297508 7.902989 11.829237 41 42 43 44 45 41 H 0.000000 42 H 5.997208 0.000000 43 H 10.429836 7.571170 0.000000 44 H 5.425303 4.165325 9.273963 0.000000 45 H 11.588882 9.324103 2.286493 10.236232 0.000000 46 H 8.331310 7.901300 4.774286 7.375266 4.297798 47 H 13.104167 11.225616 4.721103 11.419185 2.461025 48 H 10.349517 10.099020 6.331076 8.962816 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643704963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100658382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1513 833. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000789 -0.000001296 -0.000001017 2 9 0.000000534 -0.000000755 0.000000660 3 9 -0.000000477 0.000000914 0.000001785 4 8 -0.000000372 0.000000598 0.000000404 5 7 0.000000342 -0.000000284 0.000001605 6 7 0.000000053 -0.000000185 -0.000000995 7 7 -0.000000055 0.000000188 0.000001954 8 7 0.000000284 -0.000000185 0.000002873 9 7 -0.000000470 0.000000573 -0.000002249 10 6 -0.000000028 0.000000080 0.000000390 11 6 0.000000052 -0.000000118 -0.000000475 12 6 0.000000357 -0.000000465 0.000000847 13 6 -0.000000144 0.000000303 0.000000752 14 6 -0.000000351 0.000000438 -0.000000960 15 6 0.000000239 -0.000000490 -0.000000816 16 6 0.000000140 -0.000000125 0.000000891 17 6 -0.000000552 0.000000952 0.000001000 18 6 0.000000334 -0.000000612 -0.000001265 19 6 0.000000033 0.000000068 0.000001220 20 6 -0.000000676 0.000001167 0.000001342 21 6 0.000000527 -0.000000588 0.000002265 22 6 0.000000735 -0.000001271 -0.000001344 23 6 -0.000000378 0.000000719 0.000001450 24 6 0.000000150 -0.000000376 -0.000001508 25 6 0.000000043 0.000000259 0.000002653 26 6 0.000000397 -0.000000764 -0.000001930 27 6 -0.000000213 0.000000277 -0.000001291 28 6 0.000000229 -0.000000487 -0.000002221 29 6 -0.000000318 0.000000507 -0.000001413 30 6 -0.000000133 0.000000131 -0.000001911 31 6 -0.000000600 0.000000281 -0.000001962 32 1 0.000000285 -0.000000482 -0.000000469 33 1 0.000000412 -0.000000580 0.000000638 34 1 0.000000655 -0.000000927 0.000000760 35 1 -0.000000579 0.000000793 -0.000000973 36 1 -0.000000495 0.000000691 -0.000000709 37 1 -0.000000281 0.000000280 -0.000001548 38 1 -0.000000358 0.000000641 0.000000917 39 1 -0.000000786 0.000001293 0.000000901 40 1 0.000000266 -0.000000280 0.000001311 41 1 -0.000000989 0.000001673 0.000001525 42 1 0.000000770 -0.000000978 0.000002176 43 1 0.000000993 -0.000001685 -0.000001542 44 1 -0.000000230 0.000000652 0.000003032 45 1 0.000000684 -0.000001269 -0.000002093 46 1 -0.000000437 0.000000570 -0.000000961 47 1 0.000000361 -0.000000843 -0.000002432 48 1 -0.000000745 0.000000998 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000021 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 16 17 18 30 DE= -4.27D-11 DEPred=-1.55D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00284 0.00362 0.00382 0.00569 Eigenvalues --- 0.00779 0.01015 0.01231 0.01411 0.01517 Eigenvalues --- 0.01810 0.01866 0.01891 0.02046 0.02059 Eigenvalues --- 0.02121 0.02126 0.02133 0.02164 0.02170 Eigenvalues --- 0.02179 0.02186 0.02197 0.02206 0.02212 Eigenvalues --- 0.02223 0.02244 0.02251 0.02255 0.02270 Eigenvalues --- 0.02440 0.02486 0.02512 0.02802 0.04017 Eigenvalues --- 0.04858 0.05120 0.05262 0.05631 0.05672 Eigenvalues --- 0.05691 0.05816 0.06278 0.06612 0.06719 Eigenvalues --- 0.07859 0.08081 0.08414 0.09175 0.12630 Eigenvalues --- 0.14595 0.15324 0.15769 0.15941 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16040 0.16111 0.16183 0.16481 0.17012 Eigenvalues --- 0.17269 0.19476 0.20563 0.21807 0.22148 Eigenvalues --- 0.22610 0.22758 0.23314 0.23913 0.24011 Eigenvalues --- 0.24509 0.24646 0.24854 0.24992 0.25007 Eigenvalues --- 0.25260 0.25454 0.25869 0.26327 0.27616 Eigenvalues --- 0.27904 0.28836 0.29764 0.31308 0.32021 Eigenvalues --- 0.32683 0.33701 0.34226 0.34441 0.34454 Eigenvalues --- 0.34560 0.34603 0.34868 0.35206 0.35342 Eigenvalues --- 0.35366 0.35389 0.35457 0.35506 0.35522 Eigenvalues --- 0.35574 0.35894 0.35934 0.36050 0.36554 Eigenvalues --- 0.36894 0.41084 0.41637 0.42324 0.42786 Eigenvalues --- 0.43090 0.44684 0.44957 0.45303 0.45976 Eigenvalues --- 0.46513 0.46614 0.47170 0.47468 0.47635 Eigenvalues --- 0.48615 0.49102 0.49589 0.50135 0.52144 Eigenvalues --- 0.52693 0.53846 0.55132 0.56312 0.60476 Eigenvalues --- 0.64870 0.66558 1.26117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.15382727D-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= 1.70171483D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 -0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 -0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 0.00000 0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 -0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 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0.00000 2.10959 A59 2.25182 0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 -0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 -0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A75 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A77 2.09131 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.505697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755618 -1.648171 2.625178 2 9 0 -3.559694 -0.992411 1.760096 3 9 0 -6.957360 -0.900083 -1.465831 4 8 0 -0.770166 0.263983 -1.213841 5 7 0 -2.124548 1.985151 0.756949 6 7 0 1.552753 -1.074005 0.258688 7 7 0 -1.844967 2.693605 -0.358485 8 7 0 -3.712046 3.486068 0.628923 9 7 0 8.602588 0.953162 -1.736074 10 6 0 -1.495267 -0.220716 -0.108246 11 6 0 -0.875460 -1.589151 0.299741 12 6 0 -1.368581 0.791867 1.058033 13 6 0 -2.971496 -0.418796 -0.465680 14 6 0 -0.802954 -2.541055 -0.895476 15 6 0 0.485722 -1.415528 0.911826 16 6 0 -3.933509 -0.789581 0.474210 17 6 0 -3.419597 -0.220234 -1.772637 18 6 0 2.651071 -0.970533 1.080289 19 6 0 -5.275007 -0.957508 0.170322 20 6 0 -4.755528 -0.378314 -2.129772 21 6 0 -3.245017 2.459676 1.321356 22 6 0 2.405818 -1.244616 2.403391 23 6 0 -5.663424 -0.744457 -1.145935 24 6 0 3.937302 -0.573021 0.495450 25 6 0 -2.825478 3.582293 -0.389098 26 6 0 5.135065 -0.651214 1.222373 27 6 0 3.973691 -0.098878 -0.824874 28 6 0 6.336400 -0.258374 0.654162 29 6 0 5.169946 0.295153 -1.404321 30 6 0 6.359044 0.218733 -0.665136 31 6 0 7.595654 0.623397 -1.255834 32 1 0 -1.536795 -2.013752 1.062285 33 1 0 -0.316010 1.058770 1.178582 34 1 0 -1.745608 0.384617 1.994847 35 1 0 -0.130035 -2.139155 -1.654279 36 1 0 -1.793310 -2.675595 -1.338447 37 1 0 -0.428782 -3.517768 -0.577784 38 1 0 -0.977621 1.215311 -1.288393 39 1 0 -2.687370 0.059890 -2.521818 40 1 0 -5.989042 -1.241724 0.934558 41 1 0 -5.094199 -0.222250 -3.148236 42 1 0 -3.669169 2.037191 2.221186 43 1 0 3.088558 -1.220889 3.241340 44 1 0 -2.892442 4.325216 -1.171685 45 1 0 5.134700 -1.033775 2.238159 46 1 0 3.046423 -0.042666 -1.385082 47 1 0 7.259827 -0.323040 1.220643 48 1 0 5.191897 0.663994 -2.424845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552188 4.266649 6.300787 0.000000 5 N 4.998666 3.454248 6.051561 2.946317 0.000000 6 N 2.562297 5.328977 8.684827 3.058513 4.809287 7 N 5.875058 4.584255 6.346445 2.791038 1.350654 8 N 7.092634 4.621638 5.844516 4.736272 2.188445 9 N 9.346785 12.803499 15.672253 9.412556 11.061267 10 C 3.817816 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370366 2.395020 3.813778 12 C 3.594711 2.911618 6.361370 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423177 2.826854 14 C 3.952391 4.129162 6.394905 2.823237 4.996365 15 C 1.750012 4.154995 7.830607 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324368 17 C 6.229944 3.618852 3.615534 2.750674 3.597177 18 C 2.537444 6.247898 9.940304 4.300223 5.625581 19 C 6.547653 2.338995 2.347468 4.868423 4.350720 20 C 7.388830 4.115605 2.358203 4.139395 4.565214 21 C 5.880428 3.494055 5.730434 4.168115 1.341335 22 C 1.713245 6.005395 10.136995 5.044513 5.802274 23 C 7.499473 3.596134 1.341947 4.996553 4.857507 24 C 3.976783 7.614472 11.074622 5.077648 6.584729 25 C 7.019107 5.107448 6.190597 3.989448 2.087005 26 C 4.705459 8.718050 12.390121 6.453252 7.737507 27 C 4.965799 8.014510 10.979099 4.773588 6.635802 28 C 6.079603 9.984717 13.477025 7.366516 8.753948 29 C 6.284876 9.374326 12.186218 5.943247 7.793384 30 C 6.760909 10.282509 13.387288 7.150437 8.781452 31 C 8.185864 11.668268 14.634046 8.373642 10.019381 32 H 2.798471 2.371118 6.083926 3.310068 4.053383 33 H 3.250932 3.881622 7.411987 2.561568 2.075275 34 H 3.284155 2.289591 6.386635 3.355848 2.058567 35 H 4.397635 4.973484 6.941410 2.525634 5.177065 36 H 4.823169 3.943881 5.462241 3.115039 5.120836 37 H 3.893220 4.652497 7.089656 3.850032 5.910944 38 H 5.149726 4.564474 6.345365 0.976535 2.468101 39 H 6.423645 4.494783 4.502162 2.329836 3.843659 40 H 6.965187 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379769 42 H 5.772680 3.066444 5.747509 4.831966 2.128979 43 H 2.450477 6.815097 11.098687 6.078095 6.605102 44 H 7.962779 6.108823 6.626750 4.582516 3.128129 45 H 4.438877 8.707626 12.647344 6.961890 8.000286 46 H 4.889542 7.378005 10.040785 3.832716 5.953091 47 H 6.784794 10.853622 14.480280 8.411426 9.675188 48 H 7.108404 9.841126 12.287004 6.096944 8.087004 6 7 8 9 10 6 N 0.000000 7 N 5.110801 0.000000 8 N 6.974915 2.255872 0.000000 9 N 7.601885 10.680744 12.792929 0.000000 10 C 3.186404 2.945874 4.381526 10.295363 0.000000 11 C 2.482595 4.440181 5.823438 10.022040 1.556673 12 C 3.557333 2.418693 3.596482 10.356508 1.549703 13 C 4.628481 3.311736 4.122442 11.724146 1.531746 14 C 3.005609 5.364309 6.863878 10.068783 2.546174 15 C 1.296835 4.891909 6.459639 8.860337 2.528328 16 C 5.497856 4.145838 4.284175 12.848200 2.570581 17 C 5.438701 3.601353 4.426024 12.079369 2.544257 18 C 1.375514 5.975813 7.781663 6.859523 4.378009 19 C 6.829325 5.037403 4.732708 14.137632 3.860945 20 C 6.781086 4.587538 4.861348 13.430082 3.839362 21 C 6.052665 2.199257 1.323277 12.328147 3.505693 22 C 2.314428 6.419246 7.934505 7.769515 4.751333 23 C 7.358993 5.198168 4.985513 14.378779 4.327197 24 C 2.448084 6.695871 8.660632 5.392015 5.477352 25 C 6.424145 1.323671 1.353376 11.803702 4.038714 26 C 3.733684 7.899859 9.784715 4.832199 6.776222 27 C 2.825937 6.470878 8.604413 4.833608 5.517056 28 C 4.868771 8.756392 10.723467 3.509509 7.868780 29 C 4.210021 7.487012 9.654315 3.510850 6.809625 30 C 5.062120 8.574662 10.666627 2.592255 7.886282 31 C 6.456904 9.706509 11.815722 1.163311 9.201866 32 H 3.327792 4.926740 5.930223 10.928883 2.141693 33 H 2.981142 2.715321 4.210340 9.383377 2.164176 34 H 4.002625 3.298404 3.918115 11.014907 2.202748 35 H 2.761479 5.289200 7.048897 9.264331 2.816822 36 H 4.038820 5.458141 6.746717 11.018198 2.762002 37 H 3.255480 6.374545 7.828773 10.143792 3.496915 38 H 3.746627 1.949967 4.038505 9.594245 1.929475 39 H 5.195727 3.510856 4.766112 11.352467 2.706507 40 H 7.573876 5.859362 5.256438 14.995515 4.724819 41 H 7.517619 5.180968 5.470731 13.819471 4.711035 42 H 6.387441 3.226964 2.153227 12.939515 3.905156 43 H 3.358048 7.254081 8.673430 7.739876 5.764680 44 H 7.138439 2.102535 2.148978 11.992706 4.873242 45 H 4.092709 8.327765 10.063972 5.636373 7.079770 46 H 2.448814 5.697963 7.885752 5.655602 4.721119 47 H 5.836095 9.720652 11.629335 3.489109 8.855964 48 H 4.844105 7.609639 9.826993 3.491538 7.132146 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839802 4.484744 17 C 3.555463 3.639191 1.395836 3.605890 4.887391 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862387 5.826286 20 C 4.735355 4.796127 2.440002 4.671592 6.147994 21 C 4.801198 2.524270 3.399105 5.990436 5.394750 22 C 3.912906 4.494813 6.150533 4.781160 2.437364 23 C 5.072286 5.065910 2.795582 5.187934 6.518950 24 C 4.922753 5.507433 6.977037 5.317693 3.577232 25 C 5.569642 3.464566 4.004485 6.468571 6.134710 26 C 6.152835 6.663850 8.283711 6.581554 4.721970 27 C 5.196146 5.733989 6.961824 5.365217 4.112860 28 C 7.342173 7.786709 9.376391 7.653913 5.969575 29 C 6.557542 7.004444 8.226412 6.631631 5.498447 30 C 7.519141 7.938134 9.354422 7.678783 6.297105 31 C 8.892410 9.259582 10.647778 8.982218 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614590 34 H 2.743411 1.088863 2.863995 4.219256 3.064685 35 H 2.162488 4.181091 3.527932 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416168 2.706049 3.780896 3.728759 39 H 3.736784 3.884627 2.130158 3.600129 4.902579 40 H 5.164535 5.049693 3.426873 5.650911 6.477137 41 H 5.617359 5.709760 3.426457 5.372762 7.003109 42 H 4.964587 2.862947 3.706463 6.236113 5.558670 43 H 4.949956 5.355755 7.149099 5.830948 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339395 6.856991 8.567342 6.880937 4.849524 46 H 4.539979 5.114442 6.099355 4.615124 3.703744 47 H 8.284563 8.701659 10.369803 8.625890 6.868580 48 H 7.022311 7.428772 8.464735 6.967750 6.132362 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385699 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427732 4.096973 6.825562 4.137981 4.716579 22 C 6.641978 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082676 25 C 4.591984 4.089789 7.271858 5.188732 4.737241 26 C 9.100436 9.074033 2.508461 10.467579 10.446778 27 C 8.042917 7.454777 2.477650 9.341631 8.830634 28 C 10.285213 10.053372 3.777618 11.642494 11.436588 29 C 9.358335 8.612870 3.757656 10.636997 9.974711 30 C 10.404396 9.850943 4.267309 11.723168 11.226546 31 C 11.743559 11.059592 5.696225 13.045578 12.422515 32 H 2.754754 3.846874 4.315884 3.985659 4.819142 33 H 4.122965 4.469653 3.596012 5.447350 5.720117 34 H 2.911699 4.166776 4.690803 4.193668 5.162767 35 H 4.562700 3.810182 4.071621 5.585355 4.972106 36 H 3.379827 2.976933 5.339480 4.165384 3.831244 37 H 4.564297 4.609379 4.327022 5.531771 5.566468 38 H 3.982918 2.873766 4.853449 5.031552 4.185707 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333533 4.594440 7.091790 3.969002 5.093690 43 H 7.559926 8.276314 2.219058 8.913459 9.544028 44 H 5.473019 4.615209 7.990424 5.948510 5.149001 45 H 9.241405 9.482844 2.740998 10.613376 10.831669 46 H 7.261839 6.480058 2.663699 8.514835 7.844595 47 H 11.227894 11.091456 4.656133 12.594752 12.473856 48 H 9.684546 8.681306 4.627465 10.905055 10.006234 21 22 23 24 25 21 C 0.000000 22 C 6.842844 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839967 2.537070 9.741534 0.000000 25 C 2.088525 7.646143 5.229484 7.986505 0.000000 26 C 8.939418 3.032444 11.055539 1.403270 9.159130 27 C 7.953757 3.767312 9.664049 1.403350 7.744006 28 C 9.981808 4.413836 12.143821 2.424843 9.988950 29 C 9.106376 4.950754 10.886205 2.425339 8.704182 30 C 10.060117 5.213947 12.070569 2.799762 9.784947 31 C 11.293094 6.619199 13.329901 4.228706 10.867672 32 H 4.795488 4.234894 4.849373 5.688827 5.923086 33 H 3.249924 3.770158 6.103265 4.606525 3.888858 34 H 2.647204 4.478353 5.146708 5.954891 4.132124 35 H 6.301330 4.867796 5.729048 4.859768 6.449889 36 H 5.962635 5.803596 4.329450 6.373689 6.413096 37 H 6.875154 4.699956 5.951094 5.374575 7.496041 38 H 3.674278 5.579262 5.081115 5.526002 3.134632 39 H 4.565078 7.204165 3.375933 7.306899 4.120060 40 H 4.623813 8.522392 2.163736 9.958529 5.918728 41 H 5.530774 9.387015 2.146142 9.745127 5.218667 42 H 1.080783 6.907165 4.801263 8.224949 3.148450 43 H 7.572785 1.081137 9.801651 2.946186 8.439578 44 H 3.133656 8.477957 5.777593 8.568400 1.081138 45 H 9.124932 2.741998 11.319685 2.164045 9.569483 46 H 7.291690 4.025865 8.741347 2.147404 6.972198 47 H 10.867631 5.080314 13.144911 3.409922 10.934179 48 H 9.404255 5.892104 11.020768 3.410621 8.771490 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811450 6.131359 8.076826 7.509698 8.385240 33 H 5.713158 4.873963 6.801797 6.111482 6.975765 34 H 7.000951 6.394918 8.217647 7.706311 8.531612 35 H 6.181454 4.657383 7.119061 5.837648 6.974682 36 H 7.658870 6.337312 8.712384 7.570774 8.677059 37 H 6.512611 5.579573 7.609799 6.824023 7.748785 38 H 6.866788 5.143678 7.709744 6.217130 7.430226 39 H 8.701444 6.875650 9.571655 7.939872 9.236348 40 H 11.143487 10.181245 12.367786 11.504580 12.536634 41 H 11.132119 9.361617 12.046499 10.424089 11.727619 42 H 9.259572 8.500269 10.384440 9.711280 10.592578 43 H 2.930691 4.310043 4.262441 5.311566 5.294256 44 H 9.743574 8.175370 10.464919 9.016520 10.134584 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289171 3.308207 0.000000 34 H 9.893590 2.581754 1.778910 0.000000 35 H 8.214422 3.061767 4.276261 4.721824 0.000000 36 H 9.952026 2.503468 4.739550 4.525265 1.775950 37 H 9.055417 2.485877 4.903289 4.856035 1.774447 38 H 8.593745 4.033015 2.558944 3.472682 3.479183 39 H 10.375975 4.297629 4.507114 4.625217 3.482583 40 H 13.885981 4.520492 6.126591 4.666469 6.468030 41 H 12.858020 5.795955 6.572173 6.167062 5.527147 42 H 11.873699 4.722310 3.645272 2.546040 6.707202 43 H 6.628717 5.174051 4.587255 5.244097 5.930400 44 H 11.122531 6.856451 4.778224 5.183674 7.046409 45 H 4.583722 6.844843 5.933943 7.029201 6.640058 46 H 4.599548 5.557038 4.369381 5.879631 3.815445 47 H 2.672352 8.959025 7.700940 9.066312 8.134710 48 H 2.673253 8.037767 6.593752 8.230474 6.064188 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975802 4.817491 0.000000 39 H 3.111686 4.656192 2.404076 0.000000 40 H 4.982641 6.195486 6.007734 4.953965 0.000000 41 H 4.493341 6.263687 4.740445 2.502964 4.302240 42 H 6.196788 7.013694 4.498562 5.231609 4.217642 43 H 6.850055 5.677416 6.556475 8.259282 9.366137 44 H 7.088530 8.242253 3.653994 4.478607 6.709397 45 H 7.967747 6.712085 7.406444 9.221620 11.201797 46 H 5.509764 4.980474 4.217201 5.846288 9.405217 47 H 9.697564 8.517942 8.747418 10.634820 13.283763 48 H 7.818326 7.245054 6.297493 7.902987 11.829232 41 42 43 44 45 41 H 0.000000 42 H 5.997206 0.000000 43 H 10.429837 7.571174 0.000000 44 H 5.425305 4.165325 9.273966 0.000000 45 H 11.588883 9.324121 2.286499 10.236251 0.000000 46 H 8.331308 7.901276 4.774282 7.375233 4.297798 47 H 13.104168 11.225628 4.721105 11.419198 2.461025 48 H 10.349517 10.098998 6.331072 8.962783 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644501792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101455161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3488 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3287 2867. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000795 -0.000001358 -0.000001064 2 9 0.000000542 -0.000000762 0.000000668 3 9 -0.000000450 0.000000919 0.000001793 4 8 -0.000000344 0.000000583 0.000000412 5 7 0.000000331 -0.000000382 0.000001693 6 7 0.000000011 -0.000000204 -0.000000993 7 7 0.000000049 0.000000272 0.000001823 8 7 0.000000423 -0.000000259 0.000002870 9 7 -0.000000517 0.000000557 -0.000002224 10 6 0.000000003 0.000000059 0.000000358 11 6 0.000000066 -0.000000082 -0.000000442 12 6 0.000000404 -0.000000542 0.000000838 13 6 -0.000000135 0.000000327 0.000000778 14 6 -0.000000340 0.000000435 -0.000000957 15 6 0.000000250 -0.000000450 -0.000000800 16 6 0.000000088 -0.000000132 0.000000910 17 6 -0.000000579 0.000000955 0.000000961 18 6 0.000000342 -0.000000647 -0.000001300 19 6 0.000000052 0.000000071 0.000001220 20 6 -0.000000689 0.000001165 0.000001352 21 6 0.000000378 -0.000000430 0.000002233 22 6 0.000000717 -0.000001221 -0.000001317 23 6 -0.000000394 0.000000717 0.000001434 24 6 0.000000135 -0.000000380 -0.000001502 25 6 -0.000000130 0.000000275 0.000002724 26 6 0.000000399 -0.000000765 -0.000001897 27 6 -0.000000258 0.000000265 -0.000001307 28 6 0.000000205 -0.000000533 -0.000002060 29 6 -0.000000460 0.000000494 -0.000001491 30 6 -0.000000199 0.000000106 -0.000001871 31 6 -0.000000300 0.000000379 -0.000002109 32 1 0.000000283 -0.000000477 -0.000000475 33 1 0.000000425 -0.000000572 0.000000637 34 1 0.000000640 -0.000000926 0.000000767 35 1 -0.000000581 0.000000791 -0.000000974 36 1 -0.000000500 0.000000690 -0.000000712 37 1 -0.000000285 0.000000284 -0.000001549 38 1 -0.000000383 0.000000655 0.000000923 39 1 -0.000000775 0.000001302 0.000000896 40 1 0.000000267 -0.000000281 0.000001307 41 1 -0.000000985 0.000001676 0.000001527 42 1 0.000000793 -0.000000989 0.000002166 43 1 0.000001003 -0.000001678 -0.000001523 44 1 -0.000000204 0.000000620 0.000003048 45 1 0.000000680 -0.000001238 -0.000002085 46 1 -0.000000428 0.000000542 -0.000000964 47 1 0.000000384 -0.000000815 -0.000002418 48 1 -0.000000731 0.000000983 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000029 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 16 17 18 31 DE= -2.18D-11 DEPred=-1.51D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00275 0.00360 0.00371 0.00573 Eigenvalues --- 0.00766 0.01017 0.01288 0.01413 0.01516 Eigenvalues --- 0.01812 0.01865 0.01895 0.02047 0.02060 Eigenvalues --- 0.02121 0.02124 0.02132 0.02164 0.02169 Eigenvalues --- 0.02180 0.02191 0.02197 0.02206 0.02219 Eigenvalues --- 0.02226 0.02244 0.02252 0.02256 0.02270 Eigenvalues --- 0.02442 0.02485 0.02513 0.02804 0.04018 Eigenvalues --- 0.04859 0.05113 0.05266 0.05634 0.05674 Eigenvalues --- 0.05690 0.05822 0.06305 0.06631 0.06731 Eigenvalues --- 0.07871 0.08092 0.08438 0.09175 0.12622 Eigenvalues --- 0.14593 0.15365 0.15757 0.15940 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16041 0.16107 0.16185 0.16482 0.17012 Eigenvalues --- 0.17343 0.19453 0.20509 0.21850 0.22157 Eigenvalues --- 0.22626 0.22767 0.23314 0.23925 0.24018 Eigenvalues --- 0.24527 0.24644 0.24857 0.24993 0.25003 Eigenvalues --- 0.25258 0.25459 0.25871 0.26348 0.27597 Eigenvalues --- 0.27909 0.28829 0.29776 0.31309 0.32041 Eigenvalues --- 0.32692 0.33722 0.34222 0.34445 0.34460 Eigenvalues --- 0.34546 0.34601 0.34869 0.35210 0.35342 Eigenvalues --- 0.35369 0.35388 0.35460 0.35506 0.35526 Eigenvalues --- 0.35572 0.35894 0.35943 0.36055 0.36544 Eigenvalues --- 0.36890 0.41186 0.41679 0.42328 0.42785 Eigenvalues --- 0.42994 0.44751 0.44978 0.45326 0.46000 Eigenvalues --- 0.46514 0.46666 0.47168 0.47468 0.47642 Eigenvalues --- 0.48643 0.49122 0.49583 0.50068 0.52142 Eigenvalues --- 0.52686 0.53853 0.55142 0.56299 0.60501 Eigenvalues --- 0.64903 0.66518 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.10265824D-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= 1.54776945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 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0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 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 0.000048 0.000004 NO Predicted change in Energy=-1.733247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648157 2.625173 2 9 0 -3.559699 -0.992426 1.760086 3 9 0 -6.957352 -0.900078 -1.465854 4 8 0 -0.770163 0.264008 -1.213826 5 7 0 -2.124562 1.985147 0.756979 6 7 0 1.552757 -1.074004 0.258682 7 7 0 -1.844986 2.693614 -0.358448 8 7 0 -3.712075 3.486049 0.628964 9 7 0 8.602602 0.953114 -1.736093 10 6 0 -1.495267 -0.220706 -0.108241 11 6 0 -0.875456 -1.589144 0.299732 12 6 0 -1.368588 0.791864 1.058050 13 6 0 -2.971494 -0.418787 -0.465682 14 6 0 -0.802947 -2.541036 -0.895494 15 6 0 0.485725 -1.415523 0.911819 16 6 0 -3.933510 -0.789585 0.474200 17 6 0 -3.419591 -0.220214 -1.772640 18 6 0 2.651074 -0.970526 1.080286 19 6 0 -5.275005 -0.957514 0.170305 20 6 0 -4.755519 -0.378295 -2.129782 21 6 0 -3.245037 2.459655 1.321388 22 6 0 2.405816 -1.244601 2.403389 23 6 0 -5.663418 -0.744451 -1.145952 24 6 0 3.937307 -0.573022 0.495446 25 6 0 -2.825506 3.582293 -0.389054 26 6 0 5.135058 -0.651137 1.222397 27 6 0 3.973710 -0.098965 -0.824909 28 6 0 6.336395 -0.258309 0.654182 29 6 0 5.169967 0.295053 -1.404361 30 6 0 6.359054 0.218709 -0.665148 31 6 0 7.595666 0.623359 -1.255850 32 1 0 -1.536791 -2.013755 1.062272 33 1 0 -0.316018 1.058771 1.178601 34 1 0 -1.745612 0.384602 1.994860 35 1 0 -0.130029 -2.139128 -1.654292 36 1 0 -1.793302 -2.675575 -1.338467 37 1 0 -0.428774 -3.517751 -0.577810 38 1 0 -0.977627 1.215334 -1.288372 39 1 0 -2.687362 0.059919 -2.521816 40 1 0 -5.989044 -1.241739 0.934534 41 1 0 -5.094187 -0.222222 -3.148245 42 1 0 -3.669186 2.037156 2.221213 43 1 0 3.088553 -1.220873 3.241341 44 1 0 -2.892475 4.325222 -1.171634 45 1 0 5.134683 -1.033625 2.238210 46 1 0 3.046452 -0.042810 -1.385137 47 1 0 7.259812 -0.322916 1.220686 48 1 0 5.191929 0.663826 -2.424909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552174 4.266649 6.300787 0.000000 5 N 4.998647 3.454241 6.051559 2.946318 0.000000 6 N 2.562297 5.328985 8.684828 3.058515 4.809302 7 N 5.875041 4.584246 6.346436 2.791040 1.350654 8 N 7.092615 4.621622 5.844501 4.736272 2.188445 9 N 9.346788 12.803514 15.672253 9.412564 11.061309 10 C 3.817806 2.889303 5.669129 1.408206 2.451613 11 C 2.841048 3.113497 6.370366 2.395020 3.813777 12 C 3.594693 2.911617 6.361371 2.407938 1.444322 13 C 4.995607 2.372570 4.137517 2.423177 2.826852 14 C 3.952398 4.129162 6.394900 2.823240 4.996365 15 C 1.750012 4.155000 7.830607 2.986042 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324363 17 C 6.229938 3.618852 3.615534 2.750675 3.597178 18 C 2.537444 6.247904 9.940303 4.300219 5.625587 19 C 6.547653 2.338995 2.347467 4.868423 4.350716 20 C 7.388826 4.115605 2.358203 4.139395 4.565214 21 C 5.880408 3.494042 5.730427 4.168115 1.341335 22 C 1.713244 6.005398 10.136994 5.044500 5.802263 23 C 7.499472 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614481 11.074622 5.077647 6.584746 25 C 7.019089 5.107435 6.190581 3.989448 2.087005 26 C 4.705458 8.718049 12.390118 6.453240 7.737486 27 C 4.965803 8.014532 10.979103 4.773608 6.635873 28 C 6.079603 9.984720 13.477022 7.366507 8.753939 29 C 6.284879 9.374348 12.186221 5.943266 7.793457 30 C 6.760911 10.282522 13.387287 7.150442 8.781485 31 C 8.185867 11.668282 14.634045 8.373648 10.019420 32 H 2.798473 2.371121 6.083928 3.310067 4.053380 33 H 3.250912 3.881623 7.411987 2.561563 2.075275 34 H 3.284135 2.289593 6.386641 3.355848 2.058567 35 H 4.397641 4.973483 6.941404 2.525637 5.177068 36 H 4.823175 3.943878 5.462236 3.115043 5.120835 37 H 3.893234 4.652496 7.089652 3.850035 5.910943 38 H 5.149713 4.564471 6.345359 0.976535 2.468103 39 H 6.423637 4.494784 4.502162 2.329837 3.843662 40 H 6.965190 2.577869 2.610788 5.841185 5.037711 41 H 8.341813 5.199959 2.600252 4.761888 5.379770 42 H 5.772659 3.066430 5.747507 4.831965 2.128979 43 H 2.450475 6.815098 11.098685 6.078081 6.605088 44 H 7.962762 6.108809 6.626730 4.582516 3.128129 45 H 4.438876 8.707616 12.647341 6.961868 8.000229 46 H 4.889546 7.378037 10.040792 3.832758 5.953205 47 H 6.784793 10.853618 14.480275 8.411410 9.675157 48 H 7.108408 9.841156 12.287009 6.096976 8.087110 6 7 8 9 10 6 N 0.000000 7 N 5.110818 0.000000 8 N 6.974930 2.255872 0.000000 9 N 7.601884 10.680793 12.792988 0.000000 10 C 3.186409 2.945873 4.381523 10.295374 0.000000 11 C 2.482595 4.440181 5.823434 10.022039 1.556673 12 C 3.557346 2.418693 3.596482 10.356537 1.549703 13 C 4.628484 3.311731 4.122433 11.724153 1.531746 14 C 3.005603 5.364310 6.863873 10.068766 2.546175 15 C 1.296835 4.891911 6.459639 8.860337 2.528327 16 C 5.497861 4.145830 4.284160 12.848210 2.570581 17 C 5.438701 3.601349 4.426018 12.079369 2.544257 18 C 1.375514 5.975821 7.781672 6.859524 4.378010 19 C 6.829328 5.037395 4.732691 14.137639 3.860945 20 C 6.781086 4.587532 4.861338 13.430080 3.839362 21 C 6.052679 2.199257 1.323277 12.328196 3.505691 22 C 2.314428 6.419236 7.934496 7.769518 4.751326 23 C 7.358994 5.198161 4.985498 14.378780 4.327197 24 C 2.448084 6.695891 8.660654 5.392016 5.477356 25 C 6.424162 1.323671 1.353377 11.803760 4.038711 26 C 3.733689 7.899838 9.784694 4.832199 6.776214 27 C 2.825931 6.470959 8.604497 4.833608 5.517078 28 C 4.868774 8.756384 10.723460 3.509509 7.868776 29 C 4.210016 7.487096 9.654405 3.510851 6.809647 30 C 5.062119 8.574700 10.666671 2.592254 7.886291 31 C 6.456903 9.706554 11.815774 1.163311 9.201876 32 H 3.327791 4.926738 5.930215 10.928881 2.141693 33 H 2.981158 2.715322 4.210342 9.383411 2.164175 34 H 4.002635 3.298405 3.918115 11.014933 2.202750 35 H 2.761473 5.289205 7.048896 9.264313 2.816823 36 H 4.038815 5.458140 6.746708 11.018181 2.762003 37 H 3.255470 6.374546 7.828767 10.143767 3.496915 38 H 3.746637 1.949970 4.038506 9.594269 1.929475 39 H 5.195726 3.510855 4.766111 11.352464 2.706507 40 H 7.573881 5.859353 5.256419 14.995524 4.724819 41 H 7.517616 5.180963 5.470724 13.819465 4.711035 42 H 6.387452 3.226964 2.153227 12.939560 3.905153 43 H 3.358049 7.254068 8.673418 7.739884 5.764672 44 H 7.138456 2.102534 2.148978 11.992770 4.873239 45 H 4.092719 8.327708 10.063909 5.636371 7.079754 46 H 2.448801 5.698094 7.885882 5.655603 4.721157 47 H 5.836100 9.720621 11.629301 3.489108 8.855953 48 H 4.844098 7.609762 9.827124 3.491539 7.132176 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886592 3.852707 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484746 17 C 3.555463 3.639192 1.395836 3.605887 4.887389 18 C 3.664474 4.389099 5.857278 4.277905 2.217011 19 C 4.446542 4.371329 2.449667 4.862384 5.826288 20 C 4.735354 4.796128 2.440002 4.671588 6.147993 21 C 4.801194 2.524270 3.399099 5.990432 5.394750 22 C 3.912906 4.494802 6.150528 4.781164 2.437364 23 C 5.072286 5.065911 2.795582 5.187931 6.518951 24 C 4.922753 5.507445 6.977040 5.317688 3.577233 25 C 5.569639 3.464565 4.004476 6.468569 6.134711 26 C 6.152841 6.663833 8.283706 6.581571 4.721974 27 C 5.196140 5.734044 6.961838 5.365180 4.112857 28 C 7.342176 7.786702 9.376387 7.653923 5.969578 29 C 6.557536 7.004498 8.226426 6.631596 5.498444 30 C 7.519140 7.938158 9.354427 7.678770 6.297105 31 C 8.892408 9.259610 10.647784 8.982202 7.707600 32 H 1.095045 2.810659 2.633807 2.156247 2.114495 33 H 2.845495 1.092554 3.455199 4.183012 2.614593 34 H 2.743411 1.088863 2.863999 4.219256 3.064684 35 H 2.162488 4.181093 3.527930 1.090928 2.736363 36 H 2.169439 4.236367 2.691278 1.093220 3.441727 37 H 2.165440 4.704474 4.010184 1.093115 2.733984 38 H 3.224533 2.416169 2.706044 3.780897 3.728759 39 H 3.736783 3.884629 2.130158 3.600127 4.902577 40 H 5.164536 5.049694 3.426873 5.650909 6.477140 41 H 5.617358 5.709762 3.426457 5.372758 7.003107 42 H 4.964581 2.862945 3.706459 6.236107 5.558668 43 H 4.949955 5.355742 7.149093 5.830952 3.498468 44 H 6.419737 4.447285 4.796899 7.182471 6.979195 45 H 6.339406 6.856947 8.567331 6.880977 4.849533 46 H 4.539967 5.114530 6.099379 4.615058 3.703737 47 H 8.284569 8.701636 10.369795 8.625912 6.868584 48 H 7.022301 7.428847 8.464756 6.967697 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749453 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094003 2.428118 0.000000 21 C 3.427722 4.096971 6.825569 4.137971 4.716576 22 C 6.641977 7.240438 1.373270 8.004005 8.519674 23 C 2.370551 2.387954 8.610344 1.388810 1.387901 24 C 7.873824 7.706661 1.467802 9.226064 9.082674 25 C 4.591970 4.089780 7.271867 5.188716 4.737229 26 C 9.100433 9.074026 2.508462 10.467577 10.446772 27 C 8.042933 7.454783 2.477650 9.341643 8.830638 28 C 10.285212 10.053366 3.777619 11.642493 11.436582 29 C 9.358351 8.612876 3.757656 10.637009 9.974714 30 C 10.404405 9.850943 4.267310 11.723174 11.226544 31 C 11.743568 11.059592 5.696226 13.045584 12.422513 32 H 2.754757 3.846875 4.315885 3.985662 4.819144 33 H 4.122966 4.469652 3.596018 5.447350 5.720116 34 H 2.911704 4.166781 4.690806 4.193674 5.162773 35 H 4.562698 3.810177 4.071619 5.585351 4.972100 36 H 3.379823 2.976930 5.339479 4.165379 3.831240 37 H 4.564296 4.609377 4.327020 5.531768 5.566464 38 H 3.982914 2.873761 4.853452 5.031547 4.185701 39 H 3.354199 1.084389 6.521951 3.870217 2.150115 40 H 2.154430 3.869676 8.645602 1.083827 3.414256 41 H 3.845930 2.167157 8.856043 3.403839 1.084584 42 H 3.333524 4.594440 7.091795 3.968996 5.093690 43 H 7.559924 8.276307 2.219059 8.913458 9.544022 44 H 5.473004 4.615198 7.990434 5.948491 5.148986 45 H 9.241397 9.482834 2.741001 10.613371 10.831662 46 H 7.261864 6.480072 2.663698 8.514853 7.844603 47 H 11.227889 11.091447 4.656133 12.594748 12.473848 48 H 9.684569 8.681316 4.627465 10.905072 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842834 0.000000 23 C 4.711966 8.829525 0.000000 24 C 7.839986 2.537071 9.741535 0.000000 25 C 2.088525 7.646134 5.229469 7.986527 0.000000 26 C 8.939397 3.032441 11.055535 1.403270 9.159109 27 C 7.953832 3.767317 9.664055 1.403350 7.744092 28 C 9.981800 4.413835 12.143818 2.424843 9.988943 29 C 9.106454 4.950760 10.886211 2.425339 8.704274 30 C 10.060155 5.213951 12.070571 2.799763 9.784992 31 C 11.293139 6.619203 13.329902 4.228706 10.867725 32 H 4.795481 4.234895 4.849375 5.688827 5.923080 33 H 3.249925 3.770147 6.103265 4.606542 3.888860 34 H 2.647203 4.478342 5.146715 5.954902 4.132124 35 H 6.301329 4.867799 5.729042 4.859762 6.449890 36 H 5.962629 5.803599 4.329445 6.373684 6.413090 37 H 6.875149 4.699964 5.951091 5.374567 7.496038 38 H 3.674280 5.579253 5.081110 5.526011 3.134633 39 H 4.565079 7.204157 3.375933 7.306895 4.120057 40 H 4.623802 8.522395 2.163735 9.958535 5.918711 41 H 5.530772 9.387009 2.146142 9.745123 5.218657 42 H 1.080783 6.907153 4.801260 8.224965 3.148450 43 H 7.572772 1.081137 9.801649 2.946190 8.439566 44 H 3.133656 8.477948 5.777575 8.568423 1.081138 45 H 9.124872 2.741990 11.319680 2.164045 9.569421 46 H 7.291807 4.025872 8.741358 2.147403 6.972334 47 H 10.867599 5.080312 13.144906 3.409922 10.934146 48 H 9.404368 5.892111 11.020777 3.410621 8.771626 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811456 6.131353 8.076830 7.509692 8.385239 33 H 5.713137 4.874031 6.801788 6.111546 6.975794 34 H 7.000933 6.394965 8.217639 7.706358 8.531633 35 H 6.181472 4.657341 7.119071 5.837608 6.974668 36 H 7.658886 6.337278 8.712393 7.570740 8.677047 37 H 6.512637 5.579519 7.609814 6.823970 7.748765 38 H 6.866774 5.143726 7.709738 6.217177 7.430246 39 H 8.701435 6.875654 9.571646 7.939875 9.236345 40 H 11.143487 10.181259 12.367787 11.504594 12.536642 41 H 11.132112 9.361615 12.046491 10.424086 11.727613 42 H 9.259550 8.500338 10.384431 9.711351 10.592612 43 H 2.930685 4.310054 4.262440 5.311578 5.294264 44 H 9.743553 8.175460 10.464913 9.016618 10.134632 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289203 3.308207 0.000000 34 H 9.893614 2.581751 1.778910 0.000000 35 H 8.214405 3.061767 4.276265 4.721825 0.000000 36 H 9.952011 2.503468 4.739551 4.525265 1.775950 37 H 9.055394 2.485876 4.903290 4.856033 1.774447 38 H 8.593768 4.033014 2.558944 3.472684 3.479186 39 H 10.375972 4.297630 4.507112 4.625222 3.482579 40 H 13.885990 4.520496 6.126592 4.666475 6.468027 41 H 12.858014 5.795957 6.572172 6.167068 5.527141 42 H 11.873739 4.722301 3.645273 2.546038 6.707199 43 H 6.628725 5.174051 4.587241 5.244084 5.930404 44 H 11.122589 6.856446 4.778226 5.183673 7.046410 45 H 4.583720 6.844855 5.933889 7.029157 6.640098 46 H 4.599549 5.557027 4.369490 5.879706 3.815367 47 H 2.672352 8.959032 7.700911 9.066289 8.134733 48 H 2.673254 8.037757 6.593842 8.230541 6.064127 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817493 0.000000 39 H 3.111685 4.656190 2.404072 0.000000 40 H 4.982636 6.195484 6.007730 4.953965 0.000000 41 H 4.493337 6.263683 4.740439 2.502963 4.302240 42 H 6.196780 7.013687 4.498563 5.231612 4.217634 43 H 6.850059 5.677425 6.556464 8.259273 9.366139 44 H 7.088524 8.242250 3.653995 4.478602 6.709377 45 H 7.967785 6.712146 7.406412 9.221609 11.201793 46 H 5.509705 4.980380 4.217286 5.846299 9.405237 47 H 9.697585 8.517976 8.747399 10.634808 13.283761 48 H 7.818274 7.244975 6.297563 7.902994 11.829251 41 42 43 44 45 41 H 0.000000 42 H 5.997207 0.000000 43 H 10.429830 7.571160 0.000000 44 H 5.425291 4.165325 9.273954 0.000000 45 H 11.588876 9.324060 2.286478 10.236188 0.000000 46 H 8.331310 7.901381 4.774296 7.375374 4.297798 47 H 13.104159 11.225596 4.721099 11.419165 2.461024 48 H 10.349516 10.099101 6.331087 8.962930 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865471 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644806206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101759242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2776 2531. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000714 -0.000001197 -0.000000967 2 9 0.000000491 -0.000000756 0.000000613 3 9 -0.000000700 0.000000885 0.000001715 4 8 -0.000000373 0.000000549 0.000000164 5 7 0.000000034 -0.000000250 0.000001674 6 7 -0.000000003 -0.000000215 -0.000000815 7 7 0.000000055 0.000000084 0.000001799 8 7 0.000000328 -0.000000155 0.000002662 9 7 -0.000000608 0.000000526 -0.000002188 10 6 -0.000000089 0.000000035 0.000000650 11 6 0.000000195 -0.000000213 -0.000000567 12 6 0.000000505 -0.000000418 0.000000753 13 6 -0.000000162 0.000000320 0.000000632 14 6 -0.000000429 0.000000425 -0.000000875 15 6 0.000000318 -0.000000452 -0.000000905 16 6 0.000000278 -0.000000149 0.000001065 17 6 -0.000000551 0.000000981 0.000000967 18 6 0.000000340 -0.000000481 -0.000001229 19 6 -0.000000206 0.000000078 0.000001055 20 6 -0.000000800 0.000001122 0.000001354 21 6 0.000000799 -0.000000637 0.000002280 22 6 0.000000760 -0.000001403 -0.000001375 23 6 0.000000025 0.000000778 0.000001580 24 6 0.000000121 -0.000000419 -0.000001564 25 6 -0.000000059 0.000000323 0.000002936 26 6 0.000000443 -0.000000713 -0.000001971 27 6 -0.000000290 0.000000253 -0.000001248 28 6 0.000000094 -0.000000572 -0.000002149 29 6 -0.000000361 0.000000507 -0.000001358 30 6 -0.000000208 0.000000096 -0.000001871 31 6 -0.000000240 0.000000427 -0.000002152 32 1 0.000000265 -0.000000503 -0.000000428 33 1 0.000000377 -0.000000517 0.000000660 34 1 0.000000574 -0.000000974 0.000000727 35 1 -0.000000558 0.000000824 -0.000000982 36 1 -0.000000502 0.000000680 -0.000000723 37 1 -0.000000274 0.000000281 -0.000001588 38 1 -0.000000287 0.000000723 0.000000943 39 1 -0.000000758 0.000001278 0.000000942 40 1 0.000000329 -0.000000286 0.000001364 41 1 -0.000000985 0.000001674 0.000001540 42 1 0.000000680 -0.000000947 0.000002193 43 1 0.000001051 -0.000001684 -0.000001586 44 1 -0.000000244 0.000000633 0.000003041 45 1 0.000000676 -0.000001303 -0.000002071 46 1 -0.000000411 0.000000592 -0.000000973 47 1 0.000000400 -0.000000845 -0.000002407 48 1 -0.000000753 0.000001018 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000001028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000051 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 17 18 32 DE= 9.09D-12 DEPred=-1.73D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00282 0.00360 0.00383 0.00571 Eigenvalues --- 0.00770 0.01016 0.01259 0.01413 0.01516 Eigenvalues --- 0.01812 0.01876 0.01896 0.02047 0.02059 Eigenvalues --- 0.02122 0.02129 0.02145 0.02165 0.02169 Eigenvalues --- 0.02180 0.02194 0.02197 0.02207 0.02221 Eigenvalues --- 0.02226 0.02244 0.02254 0.02256 0.02271 Eigenvalues --- 0.02443 0.02486 0.02512 0.02803 0.04016 Eigenvalues --- 0.04859 0.05113 0.05259 0.05634 0.05674 Eigenvalues --- 0.05690 0.05814 0.06266 0.06620 0.06730 Eigenvalues --- 0.07865 0.08073 0.08422 0.09173 0.12652 Eigenvalues --- 0.14564 0.15318 0.15781 0.15938 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16046 0.16110 0.16194 0.16482 0.17010 Eigenvalues --- 0.17321 0.19486 0.20582 0.21808 0.22156 Eigenvalues --- 0.22612 0.22760 0.23312 0.23910 0.24032 Eigenvalues --- 0.24525 0.24650 0.24859 0.24991 0.24998 Eigenvalues --- 0.25262 0.25481 0.25870 0.26337 0.27584 Eigenvalues --- 0.27917 0.28837 0.29783 0.31321 0.32026 Eigenvalues --- 0.32684 0.33699 0.34226 0.34444 0.34460 Eigenvalues --- 0.34538 0.34604 0.34873 0.35213 0.35342 Eigenvalues --- 0.35370 0.35393 0.35462 0.35514 0.35527 Eigenvalues --- 0.35577 0.35894 0.35943 0.36050 0.36547 Eigenvalues --- 0.36907 0.41195 0.41694 0.42328 0.42790 Eigenvalues --- 0.43118 0.44709 0.44997 0.45311 0.45992 Eigenvalues --- 0.46514 0.46601 0.47173 0.47466 0.47644 Eigenvalues --- 0.48637 0.49108 0.49589 0.50033 0.52148 Eigenvalues --- 0.52723 0.53839 0.55201 0.56333 0.60477 Eigenvalues --- 0.64892 0.66408 1.26138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.49054446D-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= 1.51017263D-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 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 -0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 -0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A16 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12138 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 A41 2.15559 -0.00000 0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 -0.00000 0.00000 -0.00000 -0.00000 2.13202 A43 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09461 A45 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00190 A46 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A47 2.20737 0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04880 -0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11173 -0.00000 0.00000 -0.00000 -0.00000 2.11173 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 0.00000 0.00000 0.00000 0.00000 2.12271 A53 2.09364 0.00000 0.00000 -0.00000 -0.00000 2.09364 A54 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A56 2.21475 -0.00000 0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 0.00000 -0.00000 -0.00000 1.92171 A58 2.10958 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A78 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A79 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A80 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A81 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D2 -3.12388 -0.00000 0.00000 -0.00001 -0.00001 -3.12388 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.12556 0.00000 0.00000 -0.00000 -0.00000 3.12555 D5 -2.84884 0.00000 0.00000 0.00001 0.00001 -2.84883 D6 -0.76457 0.00000 0.00000 0.00001 0.00001 -0.76456 D7 1.34679 0.00000 0.00000 0.00001 0.00001 1.34680 D8 3.00470 0.00000 0.00000 0.00001 0.00001 3.00471 D9 0.01408 0.00000 0.00000 0.00000 0.00000 0.01408 D10 -1.01428 -0.00000 0.00000 -0.00000 -0.00000 -1.01428 D11 1.06399 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-0.00001 1.20950 D48 -3.05104 -0.00000 0.00000 -0.00000 -0.00000 -3.05105 D49 0.08116 -0.00000 0.00000 -0.00000 -0.00000 0.08116 D50 1.16226 0.00000 0.00000 -0.00000 -0.00000 1.16226 D51 -1.98872 0.00000 0.00000 -0.00000 -0.00000 -1.98872 D52 -0.94911 -0.00000 0.00000 -0.00000 -0.00000 -0.94911 D53 2.18310 -0.00000 0.00000 -0.00000 -0.00000 2.18309 D54 1.11617 0.00000 0.00000 -0.00000 -0.00000 1.11616 D55 -0.98184 0.00000 0.00000 -0.00000 -0.00000 -0.98184 D56 -3.07523 0.00000 0.00000 -0.00000 -0.00000 -3.07523 D57 -1.05121 -0.00000 0.00000 -0.00000 -0.00000 -1.05121 D58 3.13397 -0.00000 0.00000 -0.00000 -0.00000 3.13397 D59 1.04058 -0.00000 0.00000 -0.00000 -0.00000 1.04058 D60 -3.12093 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D61 1.06424 0.00000 0.00000 -0.00000 -0.00000 1.06424 D62 -1.02915 -0.00000 0.00000 -0.00000 -0.00000 -1.02915 D63 1.88275 0.00000 0.00000 0.00001 0.00001 1.88277 D64 -1.24489 0.00000 0.00000 0.00001 0.00001 -1.24488 D65 -2.23600 0.00000 0.00000 0.00001 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-0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00000 0.00001 0.00001 -3.12562 D87 3.12968 -0.00000 0.00000 -0.00001 -0.00001 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D89 -2.96258 0.00000 0.00000 0.00006 0.00006 -2.96252 D90 0.18143 0.00000 0.00000 0.00006 0.00006 0.18149 D91 0.19478 0.00000 0.00000 0.00006 0.00006 0.19484 D92 -2.94440 0.00000 0.00000 0.00006 0.00006 -2.94433 D93 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02423 0.00000 0.00000 0.00001 0.00001 0.02424 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00000 0.00001 0.00001 -3.11976 D105 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 0.00000 -0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D119 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 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 0.000044 0.000004 NO Predicted change in Energy=-1.868033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648169 2.625178 2 9 0 -3.559695 -0.992415 1.760095 3 9 0 -6.957360 -0.900081 -1.465832 4 8 0 -0.770166 0.263983 -1.213840 5 7 0 -2.124548 1.985150 0.756951 6 7 0 1.552753 -1.074006 0.258688 7 7 0 -1.844966 2.693605 -0.358483 8 7 0 -3.712043 3.486070 0.628926 9 7 0 8.602588 0.953162 -1.736075 10 6 0 -1.495268 -0.220716 -0.108246 11 6 0 -0.875460 -1.589152 0.299740 12 6 0 -1.368582 0.791865 1.058034 13 6 0 -2.971496 -0.418797 -0.465680 14 6 0 -0.802954 -2.541055 -0.895478 15 6 0 0.485722 -1.415529 0.911825 16 6 0 -3.933510 -0.789583 0.474209 17 6 0 -3.419598 -0.220232 -1.772637 18 6 0 2.651071 -0.970532 1.080289 19 6 0 -5.275007 -0.957509 0.170321 20 6 0 -4.755528 -0.378312 -2.129772 21 6 0 -3.245016 2.459676 1.321359 22 6 0 2.405818 -1.244616 2.403391 23 6 0 -5.663424 -0.744456 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825475 3.582296 -0.389093 26 6 0 5.135063 -0.651205 1.222376 27 6 0 3.973692 -0.098886 -0.824878 28 6 0 6.336398 -0.258365 0.654164 29 6 0 5.169947 0.295144 -1.404325 30 6 0 6.359044 0.218733 -0.665137 31 6 0 7.595654 0.623397 -1.255836 32 1 0 -1.536795 -2.013754 1.062284 33 1 0 -0.316011 1.058768 1.178584 34 1 0 -1.745610 0.384615 1.994848 35 1 0 -0.130036 -2.139154 -1.654280 36 1 0 -1.793310 -2.675595 -1.338449 37 1 0 -0.428782 -3.517768 -0.577787 38 1 0 -0.977620 1.215311 -1.288391 39 1 0 -2.687370 0.059893 -2.521818 40 1 0 -5.989043 -1.241727 0.934556 41 1 0 -5.094199 -0.222246 -3.148236 42 1 0 -3.669169 2.037191 2.221187 43 1 0 3.088558 -1.220888 3.241340 44 1 0 -2.892437 4.325220 -1.171679 45 1 0 5.134697 -1.033760 2.238164 46 1 0 3.046425 -0.042681 -1.385088 47 1 0 7.259824 -0.323025 1.220648 48 1 0 5.191899 0.663978 -2.424851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998663 3.454250 6.051561 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809287 7 N 5.875054 4.584257 6.346446 2.791038 1.350654 8 N 7.092631 4.621643 5.844520 4.736272 2.188445 9 N 9.346786 12.803500 15.672253 9.412556 11.061267 10 C 3.817815 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370367 2.395020 3.813778 12 C 3.594708 2.911619 6.361370 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826855 14 C 3.952392 4.129161 6.394905 2.823237 4.996365 15 C 1.750012 4.154995 7.830607 2.986045 4.289768 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229943 3.618852 3.615534 2.750674 3.597176 18 C 2.537444 6.247898 9.940304 4.300223 5.625580 19 C 6.547653 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565214 21 C 5.880425 3.494059 5.730436 4.168115 1.341335 22 C 1.713245 6.005395 10.136996 5.044512 5.802272 23 C 7.499472 3.596134 1.341947 4.996553 4.857507 24 C 3.976784 7.614472 11.074622 5.077647 6.584729 25 C 7.019103 5.107453 6.190601 3.989449 2.087005 26 C 4.705459 8.718049 12.390121 6.453251 7.737503 27 C 4.965800 8.014512 10.979100 4.773589 6.635806 28 C 6.079603 9.984717 13.477024 7.366515 8.753944 29 C 6.284876 9.374327 12.186218 5.943248 7.793388 30 C 6.760909 10.282510 13.387287 7.150437 8.781452 31 C 8.185865 11.668269 14.634046 8.373642 10.019382 32 H 2.798471 2.371118 6.083927 3.310068 4.053384 33 H 3.250927 3.881623 7.411987 2.561568 2.075275 34 H 3.284153 2.289591 6.386633 3.355849 2.058567 35 H 4.397637 4.973483 6.941410 2.525633 5.177065 36 H 4.823170 3.943879 5.462242 3.115039 5.120836 37 H 3.893223 4.652496 7.089657 3.850032 5.910944 38 H 5.149723 4.564475 6.345365 0.976535 2.468100 39 H 6.423644 4.494784 4.502162 2.329835 3.843658 40 H 6.965187 2.577868 2.610790 5.841185 5.037717 41 H 8.341817 5.199959 2.600252 4.761887 5.379768 42 H 5.772678 3.066448 5.747510 4.831966 2.128979 43 H 2.450477 6.815097 11.098687 6.078094 6.605100 44 H 7.962775 6.108828 6.626756 4.582516 3.128129 45 H 4.438877 8.707624 12.647344 6.961887 8.000278 46 H 4.889542 7.378008 10.040785 3.832719 5.953100 47 H 6.784794 10.853621 14.480279 8.411424 9.675181 48 H 7.108405 9.841128 12.287004 6.096946 8.087011 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974916 2.255871 0.000000 9 N 7.601885 10.680743 12.792927 0.000000 10 C 3.186404 2.945874 4.381528 10.295363 0.000000 11 C 2.482595 4.440181 5.823440 10.022040 1.556673 12 C 3.557334 2.418693 3.596482 10.356509 1.549703 13 C 4.628481 3.311737 4.122446 11.724146 1.531746 14 C 3.005609 5.364309 6.863880 10.068782 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497856 4.145840 4.284180 12.848201 2.570581 17 C 5.438702 3.601353 4.426026 12.079368 2.544257 18 C 1.375514 5.975810 7.781662 6.859523 4.378009 19 C 6.829326 5.037405 4.732714 14.137633 3.860945 20 C 6.781087 4.587538 4.861350 13.430081 3.839362 21 C 6.052666 2.199257 1.323277 12.328147 3.505694 22 C 2.314428 6.419243 7.934503 7.769515 4.751332 23 C 7.358993 5.198170 4.985517 14.378778 4.327197 24 C 2.448084 6.695869 8.660631 5.392015 5.477352 25 C 6.424145 1.323671 1.353376 11.803699 4.038716 26 C 3.733685 7.899852 9.784708 4.832200 6.776220 27 C 2.825937 6.470882 8.604416 4.833608 5.517057 28 C 4.868772 8.756386 10.723461 3.509510 7.868779 29 C 4.210021 7.487015 9.654319 3.510850 6.809627 30 C 5.062120 8.574660 10.666625 2.592255 7.886283 31 C 6.456904 9.706508 11.815720 1.163311 9.201866 32 H 3.327792 4.926741 5.930226 10.928883 2.141693 33 H 2.981143 2.715321 4.210339 9.383378 2.164176 34 H 4.002627 3.298404 3.918115 11.014909 2.202748 35 H 2.761479 5.289200 7.048898 9.264331 2.816821 36 H 4.038820 5.458142 6.746719 11.018197 2.762002 37 H 3.255479 6.374545 7.828775 10.143790 3.496915 38 H 3.746626 1.949967 4.038505 9.594244 1.929475 39 H 5.195727 3.510855 4.766113 11.352466 2.706507 40 H 7.573876 5.859365 5.256444 14.995515 4.724819 41 H 7.517619 5.180968 5.470733 13.819470 4.711035 42 H 6.387442 3.226964 2.153227 12.939516 3.905157 43 H 3.358048 7.254077 8.673427 7.739876 5.764679 44 H 7.138438 2.102534 2.148978 11.992702 4.873244 45 H 4.092710 8.327756 10.063962 5.636373 7.079768 46 H 2.448813 5.697972 7.885762 5.655602 4.721122 47 H 5.836095 9.720644 11.629326 3.489109 8.855962 48 H 4.844105 7.609647 9.827000 3.491538 7.132148 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839802 4.484744 17 C 3.555464 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389094 5.857277 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862387 5.826286 20 C 4.735356 4.796126 2.440002 4.671593 6.147994 21 C 4.801199 2.524270 3.399107 5.990438 5.394751 22 C 3.912906 4.494811 6.150532 4.781161 2.437365 23 C 5.072287 5.065910 2.795582 5.187935 6.518951 24 C 4.922753 5.507433 6.977037 5.317693 3.577232 25 C 5.569643 3.464566 4.004488 6.468573 6.134709 26 C 6.152836 6.663847 8.283710 6.581556 4.721970 27 C 5.196146 5.733993 6.961825 5.365214 4.112860 28 C 7.342173 7.786707 9.376390 7.653915 5.969575 29 C 6.557542 7.004448 8.226413 6.631628 5.498446 30 C 7.519141 7.938135 9.354422 7.678782 6.297105 31 C 8.892410 9.259584 10.647778 8.982217 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064685 35 H 2.162488 4.181090 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706049 3.780896 3.728758 39 H 3.736785 3.884627 2.130158 3.600130 4.902580 40 H 5.164535 5.049693 3.426873 5.650911 6.477137 41 H 5.617360 5.709759 3.426457 5.372763 7.003109 42 H 4.964588 2.862947 3.706464 6.236114 5.558671 43 H 4.949956 5.355753 7.149098 5.830949 3.498468 44 H 6.419740 4.447285 4.796913 7.182475 6.979193 45 H 6.339396 6.856986 8.567341 6.880941 4.849525 46 H 4.539978 5.114450 6.099357 4.615118 3.703744 47 H 8.284564 8.701656 10.369802 8.625893 6.868580 48 H 7.022310 7.428778 8.464737 6.967746 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427736 4.096974 6.825561 4.137984 4.716580 22 C 6.641978 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082675 25 C 4.591988 4.089791 7.271855 5.188736 4.737244 26 C 9.100435 9.074032 2.508461 10.467579 10.446777 27 C 8.042918 7.454777 2.477650 9.341632 8.830635 28 C 10.285212 10.053371 3.777618 11.642493 11.436587 29 C 9.358336 8.612871 3.757656 10.636998 9.974711 30 C 10.404397 9.850943 4.267309 11.723169 11.226546 31 C 11.743559 11.059591 5.696225 13.045578 12.422515 32 H 2.754754 3.846875 4.315884 3.985660 4.819143 33 H 4.122965 4.469653 3.596011 5.447350 5.720116 34 H 2.911698 4.166775 4.690804 4.193667 5.162766 35 H 4.562699 3.810182 4.071621 5.585354 4.972106 36 H 3.379826 2.976934 5.339480 4.165384 3.831245 37 H 4.564297 4.609381 4.327022 5.531771 5.566469 38 H 3.982919 2.873767 4.853447 5.031553 4.185707 39 H 3.354199 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594440 7.091790 3.969005 5.093690 43 H 7.559925 8.276314 2.219058 8.913459 9.544028 44 H 5.473023 4.615212 7.990421 5.948515 5.149005 45 H 9.241404 9.482843 2.740998 10.613376 10.831668 46 H 7.261841 6.480059 2.663699 8.514837 7.844595 47 H 11.227893 11.091455 4.656133 12.594751 12.473855 48 H 9.684548 8.681306 4.627465 10.905057 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842842 0.000000 23 C 4.711975 8.829527 0.000000 24 C 7.839966 2.537070 9.741534 0.000000 25 C 2.088525 7.646140 5.229488 7.986503 0.000000 26 C 8.939413 3.032444 11.055538 1.403270 9.159122 27 C 7.953761 3.767312 9.664049 1.403350 7.744009 28 C 9.981803 4.413836 12.143821 2.424843 9.988943 29 C 9.106380 4.950754 10.886205 2.425339 8.704184 30 C 10.060117 5.213948 12.070569 2.799762 9.784944 31 C 11.293094 6.619200 13.329901 4.228706 10.867670 32 H 4.795490 4.234894 4.849374 5.688827 5.923088 33 H 3.249923 3.770156 6.103265 4.606526 3.888858 34 H 2.647204 4.478353 5.146707 5.954893 4.132124 35 H 6.301331 4.867797 5.729047 4.859768 6.449890 36 H 5.962637 5.803597 4.329451 6.373689 6.413099 37 H 6.875156 4.699957 5.951095 5.374575 7.496042 38 H 3.674278 5.579259 5.081116 5.526000 3.134632 39 H 4.565077 7.204164 3.375933 7.306899 4.120061 40 H 4.623817 8.522392 2.163736 9.958529 5.918733 41 H 5.530774 9.387015 2.146142 9.745127 5.218670 42 H 1.080783 6.907164 4.801263 8.224949 3.148450 43 H 7.572783 1.081137 9.801651 2.946187 8.439574 44 H 3.133656 8.477953 5.777598 8.568396 1.081138 45 H 9.124923 2.741997 11.319685 2.164045 9.569471 46 H 7.291699 4.025865 8.741348 2.147403 6.972207 47 H 10.867623 5.080314 13.144911 3.409922 10.934169 48 H 9.404262 5.892105 11.020769 3.410621 8.771497 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811450 6.131359 8.076826 7.509697 8.385240 33 H 5.713154 4.873969 6.801794 6.111487 6.975767 34 H 7.000950 6.394923 8.217646 7.706316 8.531614 35 H 6.181457 4.657379 7.119063 5.837645 6.974682 36 H 7.658872 6.337309 8.712385 7.570771 8.677059 37 H 6.512614 5.579568 7.609801 6.824018 7.748784 38 H 6.866784 5.143680 7.709741 6.217132 7.430225 39 H 8.701443 6.875650 9.571654 7.939872 9.236347 40 H 11.143486 10.181246 12.367785 11.504581 12.536634 41 H 11.132119 9.361617 12.046498 10.424088 11.727618 42 H 9.259568 8.500274 10.384436 9.711284 10.592578 43 H 2.930690 4.310044 4.262440 5.311567 5.294257 44 H 9.743565 8.175372 10.464911 9.016522 10.134580 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289173 3.308207 0.000000 34 H 9.893592 2.581754 1.778910 0.000000 35 H 8.214422 3.061767 4.276261 4.721824 0.000000 36 H 9.952025 2.503468 4.739550 4.525265 1.775950 37 H 9.055416 2.485877 4.903289 4.856035 1.774447 38 H 8.593745 4.033015 2.558944 3.472682 3.479182 39 H 10.375974 4.297630 4.507113 4.625216 3.482584 40 H 13.885981 4.520493 6.126591 4.666468 6.468030 41 H 12.858020 5.795957 6.572173 6.167061 5.527148 42 H 11.873700 4.722312 3.645272 2.546040 6.707203 43 H 6.628717 5.174051 4.587252 5.244097 5.930401 44 H 11.122528 6.856453 4.778223 5.183674 7.046410 45 H 4.583722 6.844844 5.933936 7.029197 6.640063 46 H 4.599549 5.557037 4.369391 5.879638 3.815438 47 H 2.672352 8.959026 7.700935 9.066310 8.134714 48 H 2.673253 8.037766 6.593760 8.230480 6.064183 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111688 4.656193 2.404076 0.000000 40 H 4.982640 6.195486 6.007735 4.953965 0.000000 41 H 4.493342 6.263689 4.740445 2.502964 4.302240 42 H 6.196790 7.013696 4.498562 5.231609 4.217645 43 H 6.850056 5.677417 6.556472 8.259282 9.366137 44 H 7.088533 8.242255 3.653995 4.478609 6.709402 45 H 7.967752 6.712092 7.406438 9.221618 11.201796 46 H 5.509759 4.980465 4.217207 5.846289 9.405219 47 H 9.697567 8.517947 8.747413 10.634818 13.283762 48 H 7.818322 7.245046 6.297497 7.902987 11.829234 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429836 7.571173 0.000000 44 H 5.425309 4.165325 9.273961 0.000000 45 H 11.588882 9.324113 2.286497 10.236238 0.000000 46 H 8.331309 7.901285 4.774284 7.375241 4.297798 47 H 13.104167 11.225622 4.721104 11.419186 2.461025 48 H 10.349516 10.099005 6.331073 8.962790 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865463 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643602666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100556186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2811 2622. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000856 -0.000001487 -0.000001078 2 9 0.000000549 -0.000000763 0.000000667 3 9 -0.000000452 0.000000918 0.000001801 4 8 -0.000000327 0.000000608 0.000000451 5 7 0.000000216 -0.000000281 0.000001626 6 7 0.000000076 -0.000000210 -0.000001071 7 7 0.000000134 0.000000310 0.000001920 8 7 0.000000302 -0.000000254 0.000003098 9 7 -0.000000474 0.000000562 -0.000002234 10 6 -0.000000052 0.000000067 0.000000348 11 6 -0.000000028 -0.000000019 -0.000000504 12 6 0.000000377 -0.000000513 0.000000864 13 6 -0.000000171 0.000000329 0.000000721 14 6 -0.000000320 0.000000430 -0.000001005 15 6 0.000000256 -0.000000378 -0.000000695 16 6 0.000000089 -0.000000115 0.000000845 17 6 -0.000000525 0.000000946 0.000001056 18 6 0.000000256 -0.000000758 -0.000001353 19 6 0.000000129 0.000000062 0.000001314 20 6 -0.000000648 0.000001178 0.000001341 21 6 0.000000435 -0.000000557 0.000002257 22 6 0.000000695 -0.000001102 -0.000001233 23 6 -0.000000460 0.000000711 0.000001383 24 6 0.000000211 -0.000000375 -0.000001460 25 6 -0.000000017 0.000000130 0.000002528 26 6 0.000000398 -0.000000752 -0.000001865 27 6 -0.000000255 0.000000253 -0.000001368 28 6 0.000000202 -0.000000515 -0.000002069 29 6 -0.000000373 0.000000493 -0.000001477 30 6 -0.000000135 0.000000147 -0.000001939 31 6 -0.000000500 0.000000315 -0.000002036 32 1 0.000000296 -0.000000490 -0.000000468 33 1 0.000000417 -0.000000588 0.000000637 34 1 0.000000658 -0.000000917 0.000000748 35 1 -0.000000592 0.000000777 -0.000000957 36 1 -0.000000476 0.000000701 -0.000000686 37 1 -0.000000287 0.000000286 -0.000001534 38 1 -0.000000382 0.000000633 0.000000906 39 1 -0.000000796 0.000001293 0.000000905 40 1 0.000000246 -0.000000284 0.000001300 41 1 -0.000000999 0.000001674 0.000001510 42 1 0.000000813 -0.000000939 0.000002117 43 1 0.000000972 -0.000001671 -0.000001532 44 1 -0.000000214 0.000000666 0.000003009 45 1 0.000000689 -0.000001219 -0.000002120 46 1 -0.000000431 0.000000542 -0.000000956 47 1 0.000000382 -0.000000822 -0.000002418 48 1 -0.000000743 0.000000979 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003098 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 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 16 17 18 33 DE= 4.50D-11 DEPred=-1.87D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00263 0.00365 0.00380 0.00576 Eigenvalues --- 0.00763 0.01018 0.01294 0.01413 0.01516 Eigenvalues --- 0.01812 0.01877 0.01897 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02141 0.02164 0.02170 Eigenvalues --- 0.02180 0.02197 0.02201 0.02206 0.02222 Eigenvalues --- 0.02242 0.02247 0.02255 0.02269 0.02283 Eigenvalues --- 0.02443 0.02489 0.02514 0.02805 0.04021 Eigenvalues --- 0.04860 0.05132 0.05266 0.05633 0.05675 Eigenvalues --- 0.05690 0.05818 0.06316 0.06642 0.06744 Eigenvalues --- 0.07886 0.08112 0.08439 0.09171 0.12644 Eigenvalues --- 0.14583 0.15387 0.15744 0.15941 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16046 0.16104 0.16202 0.16481 0.17020 Eigenvalues --- 0.17360 0.19504 0.20525 0.21876 0.22179 Eigenvalues --- 0.22643 0.22777 0.23310 0.23933 0.24005 Eigenvalues --- 0.24556 0.24644 0.24869 0.24992 0.24997 Eigenvalues --- 0.25262 0.25490 0.25873 0.26391 0.27567 Eigenvalues --- 0.27932 0.28864 0.29798 0.31339 0.32046 Eigenvalues --- 0.32706 0.33730 0.34225 0.34446 0.34457 Eigenvalues --- 0.34532 0.34604 0.34876 0.35223 0.35342 Eigenvalues --- 0.35366 0.35389 0.35463 0.35518 0.35524 Eigenvalues --- 0.35576 0.35895 0.35929 0.36056 0.36553 Eigenvalues --- 0.36890 0.41171 0.41673 0.42332 0.42806 Eigenvalues --- 0.43112 0.44755 0.45010 0.45329 0.46082 Eigenvalues --- 0.46522 0.46709 0.47227 0.47473 0.47648 Eigenvalues --- 0.48780 0.49127 0.49601 0.50032 0.52169 Eigenvalues --- 0.52714 0.53871 0.55149 0.56342 0.60576 Eigenvalues --- 0.64861 0.66422 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.83083533D-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: 0.46269 0.53731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 -0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 -0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 -0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R30 2.63021 0.00000 -0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 -0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 0.00000 -0.00000 2.05118 R45 2.61988 0.00000 -0.00000 0.00000 -0.00000 2.61988 R46 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 -0.00000 0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 -0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 -0.00000 0.00000 1.56129 A2 1.86070 -0.00000 -0.00000 0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 -0.00000 0.00000 2.09113 A4 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 -0.00000 -0.00000 0.00000 -0.00000 1.79011 A9 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 -0.00000 0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 0.00000 1.93644 A12 1.92261 -0.00000 -0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 -0.00000 0.00000 0.00000 1.90838 A14 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A15 1.94027 0.00000 0.00000 -0.00000 0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 0.00000 0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 -0.00000 1.85762 A18 1.92545 -0.00000 -0.00000 0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 -0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 -0.00000 0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 -0.00000 -0.00000 0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 -0.00000 0.00000 0.00000 2.03448 A30 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A31 1.92863 -0.00000 -0.00000 0.00000 -0.00000 1.92863 A32 1.92321 -0.00000 -0.00000 0.00000 -0.00000 1.92321 A33 1.89895 0.00000 0.00000 -0.00000 0.00000 1.89895 A34 1.89672 0.00000 0.00000 -0.00000 0.00000 1.89672 A35 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12138 0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 -0.00000 0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A41 2.15559 0.00000 0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 0.00000 0.00000 -0.00000 0.00000 2.13202 A43 2.05654 0.00000 0.00000 -0.00000 0.00000 2.05654 A44 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A45 2.00190 0.00000 -0.00000 -0.00000 -0.00000 2.00189 A46 2.07383 -0.00000 -0.00000 -0.00000 -0.00000 2.07383 A47 2.20737 -0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04880 -0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11173 0.00000 0.00000 -0.00000 0.00000 2.11173 A50 2.12265 -0.00000 -0.00000 0.00000 -0.00000 2.12265 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 0.00000 -0.00000 0.00000 -0.00000 2.12271 A53 2.09364 -0.00000 0.00000 0.00000 0.00000 2.09364 A54 1.92734 0.00000 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-3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.991929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648165 2.625175 2 9 0 -3.559697 -0.992425 1.760089 3 9 0 -6.957356 -0.900080 -1.465843 4 8 0 -0.770165 0.263996 -1.213833 5 7 0 -2.124556 1.985148 0.756964 6 7 0 1.552755 -1.074004 0.258685 7 7 0 -1.844976 2.693609 -0.358466 8 7 0 -3.712057 3.486063 0.628947 9 7 0 8.602595 0.953137 -1.736085 10 6 0 -1.495268 -0.220711 -0.108244 11 6 0 -0.875458 -1.589148 0.299736 12 6 0 -1.368586 0.791864 1.058042 13 6 0 -2.971496 -0.418792 -0.465682 14 6 0 -0.802950 -2.541045 -0.895486 15 6 0 0.485724 -1.415525 0.911822 16 6 0 -3.933510 -0.789586 0.474204 17 6 0 -3.419595 -0.220222 -1.772638 18 6 0 2.651073 -0.970529 1.080287 19 6 0 -5.275006 -0.957514 0.170312 20 6 0 -4.755524 -0.378302 -2.129777 21 6 0 -3.245026 2.459668 1.321375 22 6 0 2.405817 -1.244610 2.403389 23 6 0 -5.663421 -0.744454 -1.145944 24 6 0 3.937305 -0.573022 0.495448 25 6 0 -2.825489 3.582296 -0.389073 26 6 0 5.135060 -0.651167 1.222388 27 6 0 3.973702 -0.098930 -0.824895 28 6 0 6.336396 -0.258333 0.654175 29 6 0 5.169958 0.295094 -1.404344 30 6 0 6.359049 0.218721 -0.665143 31 6 0 7.595660 0.623377 -1.255843 32 1 0 -1.536792 -2.013755 1.062278 33 1 0 -0.316016 1.058769 1.178594 34 1 0 -1.745614 0.384608 1.994853 35 1 0 -0.130032 -2.139140 -1.654287 36 1 0 -1.793306 -2.675585 -1.338458 37 1 0 -0.428776 -3.517759 -0.577800 38 1 0 -0.977623 1.215323 -1.288381 39 1 0 -2.687367 0.059909 -2.521816 40 1 0 -5.989043 -1.241736 0.934544 41 1 0 -5.094194 -0.222231 -3.148240 42 1 0 -3.669177 2.037176 2.221202 43 1 0 3.088556 -1.220884 3.241340 44 1 0 -2.892454 4.325223 -1.171655 45 1 0 5.134689 -1.033684 2.238190 46 1 0 3.046440 -0.042753 -1.385115 47 1 0 7.259817 -0.322963 1.220670 48 1 0 5.191915 0.663894 -2.424883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552181 4.266649 6.300787 0.000000 5 N 4.998657 3.454248 6.051560 2.946318 0.000000 6 N 2.562297 5.328981 8.684828 3.058514 4.809295 7 N 5.875049 4.584254 6.346441 2.791038 1.350654 8 N 7.092625 4.621639 5.844515 4.736273 2.188445 9 N 9.346787 12.803507 15.672254 9.412560 11.061289 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370367 2.395020 3.813778 12 C 3.594703 2.911619 6.361370 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129160 6.394903 2.823238 4.996365 15 C 1.750012 4.154997 7.830607 2.986044 4.289770 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229942 3.618852 3.615534 2.750674 3.597176 18 C 2.537444 6.247901 9.940304 4.300222 5.625584 19 C 6.547654 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565213 21 C 5.880419 3.494056 5.730435 4.168116 1.341335 22 C 1.713245 6.005397 10.136996 5.044507 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614476 11.074623 5.077648 6.584739 25 C 7.019098 5.107448 6.190594 3.989449 2.087005 26 C 4.705459 8.718049 12.390120 6.453245 7.737493 27 C 4.965801 8.014523 10.979102 4.773600 6.635843 28 C 6.079603 9.984718 13.477024 7.366511 8.753941 29 C 6.284878 9.374338 12.186221 5.943258 7.793425 30 C 6.760910 10.282516 13.387288 7.150441 8.781470 31 C 8.185866 11.668276 14.634046 8.373646 10.019402 32 H 2.798472 2.371118 6.083928 3.310067 4.053383 33 H 3.250921 3.881623 7.411986 2.561567 2.075275 34 H 3.284147 2.289592 6.386635 3.355848 2.058567 35 H 4.397639 4.973481 6.941407 2.525634 5.177066 36 H 4.823172 3.943877 5.462240 3.115041 5.120836 37 H 3.893227 4.652494 7.089656 3.850033 5.910944 38 H 5.149719 4.564474 6.345363 0.976535 2.468101 39 H 6.423642 4.494784 4.502162 2.329836 3.843658 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341816 5.199959 2.600252 4.761888 5.379768 42 H 5.772672 3.066446 5.747512 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078089 6.605097 44 H 7.962770 6.108823 6.626746 4.582517 3.128129 45 H 4.438876 8.707619 12.647343 6.961878 8.000252 46 H 4.889545 7.378023 10.040790 3.832741 5.953158 47 H 6.784793 10.853619 14.480277 8.411417 9.675167 48 H 7.108407 9.841143 12.287008 6.096963 8.087065 6 7 8 9 10 6 N 0.000000 7 N 5.110808 0.000000 8 N 6.974923 2.255872 0.000000 9 N 7.601885 10.680769 12.792957 0.000000 10 C 3.186407 2.945873 4.381527 10.295369 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557340 2.418693 3.596482 10.356525 1.549703 13 C 4.628483 3.311734 4.122443 11.724150 1.531746 14 C 3.005606 5.364309 6.863879 10.068773 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497858 4.145836 4.284175 12.848206 2.570581 17 C 5.438702 3.601350 4.426024 12.079369 2.544257 18 C 1.375514 5.975816 7.781667 6.859523 4.378010 19 C 6.829327 5.037401 4.732708 14.137636 3.860945 20 C 6.781087 4.587534 4.861347 13.430081 3.839362 21 C 6.052673 2.199257 1.323277 12.328172 3.505694 22 C 2.314428 6.419241 7.934500 7.769517 4.751330 23 C 7.358994 5.198165 4.985512 14.378780 4.327197 24 C 2.448084 6.695881 8.660642 5.392016 5.477354 25 C 6.424153 1.323671 1.353376 11.803729 4.038715 26 C 3.733687 7.899844 9.784698 4.832199 6.776217 27 C 2.825933 6.470923 8.604459 4.833608 5.517069 28 C 4.868773 8.756384 10.723458 3.509510 7.868777 29 C 4.210018 7.487058 9.654364 3.510850 6.809638 30 C 5.062120 8.574681 10.666648 2.592254 7.886287 31 C 6.456903 9.706532 11.815747 1.163311 9.201872 32 H 3.327791 4.926740 5.930223 10.928882 2.141693 33 H 2.981151 2.715322 4.210340 9.383397 2.164176 34 H 4.002632 3.298404 3.918115 11.014924 2.202748 35 H 2.761476 5.289201 7.048898 9.264321 2.816822 36 H 4.038818 5.458140 6.746717 11.018189 2.762002 37 H 3.255474 6.374545 7.828773 10.143777 3.496915 38 H 3.746631 1.949967 4.038506 9.594257 1.929475 39 H 5.195727 3.510853 4.766113 11.352466 2.706507 40 H 7.573878 5.859360 5.256438 14.995520 4.724819 41 H 7.517619 5.180964 5.470730 13.819469 4.711035 42 H 6.387448 3.226964 2.153227 12.939538 3.905157 43 H 3.358048 7.254075 8.673424 7.739881 5.764677 44 H 7.138446 2.102534 2.148978 11.992735 4.873242 45 H 4.092715 8.327729 10.063931 5.636372 7.079761 46 H 2.448806 5.698038 7.885827 5.655602 4.721142 47 H 5.836098 9.720630 11.629309 3.489109 8.855957 48 H 4.844101 7.609708 9.827066 3.491539 7.132164 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484745 17 C 3.555464 3.639190 1.395836 3.605890 4.887391 18 C 3.664474 4.389098 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671592 6.147994 21 C 4.801198 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065910 2.795582 5.187933 6.518951 24 C 4.922753 5.507441 6.977039 5.317690 3.577232 25 C 5.569642 3.464566 4.004484 6.468572 6.134710 26 C 6.152839 6.663840 8.283708 6.581565 4.721972 27 C 5.196142 5.734022 6.961833 5.365195 4.112858 28 C 7.342175 7.786705 9.376389 7.653920 5.969577 29 C 6.557539 7.004476 8.226420 6.631610 5.498445 30 C 7.519140 7.938148 9.354425 7.678776 6.297105 31 C 8.892409 9.259598 10.647781 8.982209 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064686 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169440 4.236367 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416168 2.706048 3.780897 3.728758 39 H 3.736785 3.884627 2.130158 3.600130 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617360 5.709760 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706465 6.236114 5.558671 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796908 7.182474 6.979194 45 H 6.339402 6.856965 8.567336 6.880961 4.849530 46 H 4.539972 5.114495 6.099370 4.615084 3.703740 47 H 8.284567 8.701645 10.369799 8.625904 6.868582 48 H 7.022305 7.428816 8.464748 6.967718 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614893 6.749455 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427733 4.096974 6.825566 4.137982 4.716579 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082675 25 C 4.591983 4.089787 7.271861 5.188730 4.737238 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042926 7.454781 2.477650 9.341638 8.830637 28 C 10.285212 10.053369 3.777619 11.642493 11.436585 29 C 9.358344 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743564 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819144 33 H 4.122966 4.469653 3.596016 5.447350 5.720116 34 H 2.911700 4.166776 4.690808 4.193668 5.162767 35 H 4.562698 3.810180 4.071620 5.585352 4.972104 36 H 3.379824 2.976934 5.339480 4.165381 3.831244 37 H 4.564296 4.609380 4.327020 5.531769 5.566468 38 H 3.982917 2.873764 4.853450 5.031551 4.185705 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333535 4.594442 7.091794 3.969005 5.093692 43 H 7.559925 8.276312 2.219058 8.913459 9.544026 44 H 5.473017 4.615206 7.990427 5.948507 5.148997 45 H 9.241400 9.482839 2.741000 10.613373 10.831666 46 H 7.261854 6.480067 2.663699 8.514846 7.844601 47 H 11.227890 11.091451 4.656133 12.594749 12.473852 48 H 9.684559 8.681313 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839977 2.537071 9.741535 0.000000 25 C 2.088525 7.646138 5.229481 7.986515 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159113 27 C 7.953799 3.767315 9.664053 1.403350 7.744053 28 C 9.981800 4.413836 12.143820 2.424843 9.988941 29 C 9.106419 4.950758 10.886209 2.425339 8.704231 30 C 10.060137 5.213949 12.070570 2.799763 9.784968 31 C 11.293117 6.619202 13.329902 4.228706 10.867697 32 H 4.795487 4.234895 4.849375 5.688826 5.923085 33 H 3.249923 3.770153 6.103265 4.606535 3.888859 34 H 2.647203 4.478351 5.146708 5.954900 4.132123 35 H 6.301331 4.867798 5.729045 4.859765 6.449890 36 H 5.962635 5.803597 4.329449 6.373686 6.413096 37 H 6.875155 4.699959 5.951094 5.374570 7.496041 38 H 3.674280 5.579257 5.081114 5.526006 3.134633 39 H 4.565078 7.204162 3.375933 7.306898 4.120059 40 H 4.623814 8.522393 2.163736 9.958532 5.918726 41 H 5.530774 9.387013 2.146142 9.745126 5.218664 42 H 1.080783 6.907161 4.801265 8.224958 3.148450 43 H 7.572780 1.081137 9.801651 2.946188 8.439572 44 H 3.133656 8.477952 5.777589 8.568409 1.081138 45 H 9.124894 2.741993 11.319683 2.164045 9.569442 46 H 7.291758 4.025869 8.741354 2.147403 6.972276 47 H 10.867608 5.080313 13.144908 3.409922 10.934154 48 H 9.404319 5.892108 11.020774 3.410621 8.771565 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509694 8.385239 33 H 5.713145 4.874004 6.801791 6.111521 6.975783 34 H 7.000943 6.394948 8.217644 7.706341 8.531627 35 H 6.181466 4.657358 7.119068 5.837625 6.974675 36 H 7.658880 6.337292 8.712390 7.570754 8.677053 37 H 6.512626 5.579540 7.609808 6.823991 7.748773 38 H 6.866778 5.143705 7.709738 6.217156 7.430236 39 H 8.701440 6.875654 9.571651 7.939875 9.236347 40 H 11.143486 10.181253 12.367786 11.504588 12.536638 41 H 11.132116 9.361617 12.046496 10.424088 11.727617 42 H 9.259558 8.500309 10.384432 9.711320 10.592596 43 H 2.930687 4.310050 4.262440 5.311573 5.294261 44 H 9.743556 8.175419 10.464909 9.016572 10.134606 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289190 3.308206 0.000000 34 H 9.893606 2.581752 1.778910 0.000000 35 H 8.214413 3.061767 4.276263 4.721825 0.000000 36 H 9.952017 2.503468 4.739550 4.525264 1.775950 37 H 9.055404 2.485877 4.903290 4.856034 1.774447 38 H 8.593756 4.033015 2.558945 3.472683 3.479184 39 H 10.375974 4.297631 4.507113 4.625217 3.482583 40 H 13.885986 4.520494 6.126591 4.666470 6.468028 41 H 12.858018 5.795958 6.572172 6.167062 5.527146 42 H 11.873720 4.722310 3.645271 2.546039 6.707203 43 H 6.628721 5.174051 4.587249 5.244095 5.930402 44 H 11.122558 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844850 5.933911 7.029177 6.640083 46 H 4.599548 5.557031 4.369447 5.879677 3.815399 47 H 2.672352 8.959029 7.700922 9.066300 8.134725 48 H 2.673254 8.037761 6.593806 8.230515 6.064152 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817492 0.000000 39 H 3.111689 4.656193 2.404073 0.000000 40 H 4.982637 6.195484 6.007733 4.953965 0.000000 41 H 4.493342 6.263688 4.740442 2.502964 4.302240 42 H 6.196789 7.013695 4.498564 5.231611 4.217645 43 H 6.850057 5.677420 6.556470 8.259279 9.366138 44 H 7.088530 8.242253 3.653995 4.478605 6.709394 45 H 7.967770 6.712122 7.406423 9.221614 11.201794 46 H 5.509729 4.980417 4.217250 5.846295 9.405229 47 H 9.697577 8.517963 8.747404 10.634814 13.283761 48 H 7.818296 7.245006 6.297532 7.902992 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997208 0.000000 43 H 10.429834 7.571169 0.000000 44 H 5.425300 4.165325 9.273959 0.000000 45 H 11.588880 9.324084 2.286485 10.236209 0.000000 46 H 8.331311 7.901338 4.774291 7.375313 4.297798 47 H 13.104164 11.225606 4.721101 11.419171 2.461024 48 H 10.349517 10.099057 6.331081 8.962864 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641833983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098787498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2828 2635. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000774 -0.000001310 -0.000001019 2 9 0.000000530 -0.000000752 0.000000638 3 9 -0.000000497 0.000000913 0.000001780 4 8 -0.000000373 0.000000606 0.000000369 5 7 0.000000381 -0.000000335 0.000001581 6 7 0.000000094 -0.000000178 -0.000000960 7 7 -0.000000057 0.000000199 0.000001976 8 7 0.000000298 -0.000000110 0.000002797 9 7 -0.000000484 0.000000570 -0.000002242 10 6 -0.000000030 0.000000095 0.000000425 11 6 0.000000073 -0.000000121 -0.000000456 12 6 0.000000354 -0.000000449 0.000000833 13 6 -0.000000147 0.000000302 0.000000758 14 6 -0.000000352 0.000000440 -0.000000957 15 6 0.000000217 -0.000000496 -0.000000817 16 6 0.000000147 -0.000000130 0.000000941 17 6 -0.000000573 0.000000959 0.000000975 18 6 0.000000354 -0.000000626 -0.000001270 19 6 0.000000022 0.000000070 0.000001211 20 6 -0.000000694 0.000001162 0.000001346 21 6 0.000000552 -0.000000607 0.000002252 22 6 0.000000744 -0.000001241 -0.000001391 23 6 -0.000000337 0.000000724 0.000001446 24 6 0.000000100 -0.000000379 -0.000001513 25 6 -0.000000009 0.000000241 0.000002686 26 6 0.000000374 -0.000000769 -0.000001924 27 6 -0.000000253 0.000000261 -0.000001261 28 6 0.000000219 -0.000000539 -0.000002080 29 6 -0.000000462 0.000000504 -0.000001467 30 6 -0.000000191 0.000000108 -0.000001872 31 6 -0.000000370 0.000000357 -0.000002076 32 1 0.000000286 -0.000000482 -0.000000472 33 1 0.000000405 -0.000000582 0.000000636 34 1 0.000000650 -0.000000939 0.000000759 35 1 -0.000000575 0.000000794 -0.000000978 36 1 -0.000000499 0.000000691 -0.000000707 37 1 -0.000000280 0.000000279 -0.000001548 38 1 -0.000000345 0.000000639 0.000000925 39 1 -0.000000773 0.000001293 0.000000903 40 1 0.000000271 -0.000000281 0.000001318 41 1 -0.000000989 0.000001671 0.000001528 42 1 0.000000749 -0.000000985 0.000002209 43 1 0.000000998 -0.000001679 -0.000001546 44 1 -0.000000226 0.000000636 0.000003046 45 1 0.000000688 -0.000001267 -0.000002098 46 1 -0.000000415 0.000000569 -0.000000957 47 1 0.000000386 -0.000000837 -0.000002430 48 1 -0.000000733 0.000001008 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000015 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 16 17 18 34 DE= -2.91D-11 DEPred=-1.99D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00279 0.00360 0.00382 0.00570 Eigenvalues --- 0.00767 0.01013 0.01239 0.01411 0.01516 Eigenvalues --- 0.01812 0.01881 0.01893 0.02047 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02169 Eigenvalues --- 0.02180 0.02197 0.02198 0.02208 0.02222 Eigenvalues --- 0.02237 0.02245 0.02255 0.02259 0.02273 Eigenvalues --- 0.02441 0.02489 0.02512 0.02803 0.04019 Eigenvalues --- 0.04860 0.05127 0.05263 0.05628 0.05674 Eigenvalues --- 0.05690 0.05806 0.06276 0.06617 0.06740 Eigenvalues --- 0.07868 0.08086 0.08412 0.09169 0.12661 Eigenvalues --- 0.14524 0.15294 0.15739 0.15941 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16050 0.16106 0.16212 0.16471 0.17025 Eigenvalues --- 0.17309 0.19529 0.20586 0.21782 0.22159 Eigenvalues --- 0.22618 0.22752 0.23294 0.23916 0.24022 Eigenvalues --- 0.24530 0.24651 0.24865 0.24991 0.24998 Eigenvalues --- 0.25267 0.25497 0.25872 0.26368 0.27548 Eigenvalues --- 0.27935 0.28850 0.29800 0.31351 0.32025 Eigenvalues --- 0.32690 0.33692 0.34228 0.34441 0.34456 Eigenvalues --- 0.34517 0.34608 0.34879 0.35202 0.35343 Eigenvalues --- 0.35369 0.35391 0.35465 0.35521 0.35535 Eigenvalues --- 0.35587 0.35894 0.35942 0.36053 0.36551 Eigenvalues --- 0.36914 0.41163 0.41691 0.42325 0.42799 Eigenvalues --- 0.43214 0.44702 0.45026 0.45312 0.45975 Eigenvalues --- 0.46499 0.46556 0.47179 0.47470 0.47650 Eigenvalues --- 0.48660 0.49135 0.49583 0.49994 0.52146 Eigenvalues --- 0.52722 0.53830 0.55193 0.56385 0.60486 Eigenvalues --- 0.64802 0.66314 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.46834864D-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= 1.49422207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 -0.00000 0.00000 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-0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.654809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625177 2 9 0 -3.559695 -0.992421 1.760093 3 9 0 -6.957359 -0.900079 -1.465836 4 8 0 -0.770165 0.263987 -1.213837 5 7 0 -2.124551 1.985149 0.756956 6 7 0 1.552754 -1.074006 0.258687 7 7 0 -1.844968 2.693606 -0.358476 8 7 0 -3.712047 3.486068 0.628933 9 7 0 8.602590 0.953154 -1.736079 10 6 0 -1.495268 -0.220715 -0.108245 11 6 0 -0.875459 -1.589151 0.299739 12 6 0 -1.368583 0.791864 1.058037 13 6 0 -2.971496 -0.418795 -0.465681 14 6 0 -0.802953 -2.541052 -0.895481 15 6 0 0.485723 -1.415528 0.911824 16 6 0 -3.933510 -0.789585 0.474207 17 6 0 -3.419597 -0.220227 -1.772637 18 6 0 2.651072 -0.970532 1.080288 19 6 0 -5.275007 -0.957511 0.170317 20 6 0 -4.755527 -0.378307 -2.129774 21 6 0 -3.245019 2.459673 1.321364 22 6 0 2.405817 -1.244614 2.403390 23 6 0 -5.663423 -0.744454 -1.145939 24 6 0 3.937303 -0.573022 0.495449 25 6 0 -2.825479 3.582295 -0.389086 26 6 0 5.135062 -0.651189 1.222380 27 6 0 3.973695 -0.098904 -0.824884 28 6 0 6.336397 -0.258351 0.654168 29 6 0 5.169951 0.295124 -1.404333 30 6 0 6.359045 0.218729 -0.665139 31 6 0 7.595655 0.623390 -1.255839 32 1 0 -1.536794 -2.013755 1.062282 33 1 0 -0.316013 1.058767 1.178589 34 1 0 -1.745612 0.384611 1.994850 35 1 0 -0.130035 -2.139149 -1.654283 36 1 0 -1.793309 -2.675592 -1.338452 37 1 0 -0.428780 -3.517765 -0.577792 38 1 0 -0.977620 1.215315 -1.288386 39 1 0 -2.687369 0.059900 -2.521817 40 1 0 -5.989043 -1.241731 0.934551 41 1 0 -5.094198 -0.222238 -3.148237 42 1 0 -3.669173 2.037186 2.221192 43 1 0 3.088557 -1.220887 3.241340 44 1 0 -2.892441 4.325220 -1.171671 45 1 0 5.134694 -1.033729 2.238174 46 1 0 3.046431 -0.042711 -1.385099 47 1 0 7.259821 -0.322999 1.220657 48 1 0 5.191904 0.663945 -2.424864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552184 4.266650 6.300787 0.000000 5 N 4.998662 3.454250 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809290 7 N 5.875053 4.584257 6.346444 2.791038 1.350654 8 N 7.092631 4.621644 5.844518 4.736272 2.188445 9 N 9.346786 12.803502 15.672252 9.412556 11.061274 10 C 3.817814 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594707 2.911619 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952393 4.129159 6.394905 2.823238 4.996365 15 C 1.750012 4.154995 7.830607 2.986044 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229943 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247899 9.940304 4.300222 5.625581 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139395 4.565212 21 C 5.880425 3.494060 5.730435 4.168115 1.341335 22 C 1.713245 6.005396 10.136996 5.044509 5.802271 23 C 7.499473 3.596134 1.341947 4.996553 4.857506 24 C 3.976784 7.614473 11.074622 5.077647 6.584732 25 C 7.019102 5.107452 6.190598 3.989448 2.087005 26 C 4.705459 8.718049 12.390120 6.453248 7.737498 27 C 4.965800 8.014515 10.979100 4.773593 6.635820 28 C 6.079603 9.984717 13.477024 7.366512 8.753942 29 C 6.284877 9.374331 12.186218 5.943251 7.793401 30 C 6.760910 10.282512 13.387287 7.150438 8.781458 31 C 8.185865 11.668271 14.634045 8.373642 10.019388 32 H 2.798471 2.371117 6.083928 3.310068 4.053383 33 H 3.250925 3.881623 7.411986 2.561568 2.075275 34 H 3.284153 2.289591 6.386633 3.355848 2.058567 35 H 4.397637 4.973481 6.941409 2.525634 5.177065 36 H 4.823170 3.943877 5.462241 3.115040 5.120836 37 H 3.893224 4.652494 7.089657 3.850033 5.910944 38 H 5.149722 4.564475 6.345365 0.976535 2.468100 39 H 6.423644 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037717 41 H 8.341818 5.199959 2.600252 4.761888 5.379767 42 H 5.772678 3.066449 5.747510 4.831967 2.128979 43 H 2.450477 6.815097 11.098687 6.078091 6.605099 44 H 7.962774 6.108827 6.626752 4.582515 3.128129 45 H 4.438876 8.707622 12.647343 6.961883 8.000267 46 H 4.889543 7.378013 10.040787 3.832727 5.953122 47 H 6.784793 10.853619 14.480278 8.411420 9.675174 48 H 7.108405 9.841133 12.287005 6.096952 8.087031 6 7 8 9 10 6 N 0.000000 7 N 5.110802 0.000000 8 N 6.974918 2.255872 0.000000 9 N 7.601885 10.680750 12.792936 0.000000 10 C 3.186405 2.945874 4.381527 10.295365 0.000000 11 C 2.482595 4.440181 5.823440 10.022040 1.556673 12 C 3.557336 2.418693 3.596482 10.356515 1.549703 13 C 4.628482 3.311736 4.122444 11.724147 1.531746 14 C 3.005608 5.364309 6.863879 10.068779 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497857 4.145839 4.284179 12.848202 2.570581 17 C 5.438702 3.601351 4.426024 12.079368 2.544257 18 C 1.375514 5.975811 7.781663 6.859523 4.378009 19 C 6.829326 5.037405 4.732712 14.137633 3.860945 20 C 6.781087 4.587537 4.861348 13.430080 3.839362 21 C 6.052668 2.199257 1.323277 12.328155 3.505694 22 C 2.314428 6.419241 7.934502 7.769516 4.751331 23 C 7.358993 5.198168 4.985515 14.378778 4.327197 24 C 2.448084 6.695872 8.660634 5.392015 5.477352 25 C 6.424147 1.323671 1.353376 11.803708 4.038715 26 C 3.733686 7.899847 9.784703 4.832199 6.776219 27 C 2.825935 6.470896 8.604432 4.833608 5.517061 28 C 4.868772 8.756383 10.723458 3.509510 7.868778 29 C 4.210020 7.487030 9.654335 3.510850 6.809631 30 C 5.062120 8.574666 10.666632 2.592255 7.886284 31 C 6.456904 9.706515 11.815728 1.163311 9.201868 32 H 3.327792 4.926740 5.930225 10.928883 2.141693 33 H 2.981146 2.715322 4.210339 9.383385 2.164176 34 H 4.002629 3.298404 3.918115 11.014915 2.202748 35 H 2.761478 5.289200 7.048897 9.264327 2.816822 36 H 4.038819 5.458141 6.746718 11.018194 2.762002 37 H 3.255477 6.374545 7.828774 10.143786 3.496915 38 H 3.746628 1.949966 4.038505 9.594247 1.929475 39 H 5.195727 3.510853 4.766111 11.352465 2.706507 40 H 7.573877 5.859364 5.256443 14.995517 4.724819 41 H 7.517619 5.180965 5.470730 13.819469 4.711035 42 H 6.387445 3.226964 2.153227 12.939524 3.905157 43 H 3.358048 7.254075 8.673426 7.739878 5.764678 44 H 7.138440 2.102534 2.148978 11.992711 4.873243 45 H 4.092712 8.327743 10.063948 5.636372 7.079765 46 H 2.448810 5.697997 7.885786 5.655602 4.721129 47 H 5.836096 9.720635 11.629317 3.489109 8.855960 48 H 4.844103 7.609669 9.827024 3.491539 7.132153 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389096 5.857277 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862386 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394751 22 C 3.912906 4.494810 6.150532 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507436 6.977038 5.317692 3.577232 25 C 5.569642 3.464566 4.004486 6.468572 6.134709 26 C 6.152837 6.663844 8.283709 6.581560 4.721971 27 C 5.196144 5.734004 6.961827 5.365206 4.112859 28 C 7.342174 7.786706 9.376389 7.653917 5.969576 29 C 6.557540 7.004459 8.226415 6.631621 5.498446 30 C 7.519141 7.938140 9.354422 7.678780 6.297105 31 C 8.892409 9.259589 10.647779 8.982214 7.707600 32 H 1.095045 2.810660 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416168 2.706049 3.780896 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902580 40 H 5.164535 5.049693 3.426873 5.650909 6.477137 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558672 43 H 4.949956 5.355752 7.149098 5.830949 3.498468 44 H 6.419739 4.447285 4.796911 7.182474 6.979193 45 H 6.339398 6.856977 8.567339 6.880950 4.849527 46 H 4.539975 5.114467 6.099361 4.615104 3.703742 47 H 8.284565 8.701651 10.369800 8.625898 6.868581 48 H 7.022307 7.428793 8.464740 6.967735 6.132360 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096973 6.825563 4.137983 4.716578 22 C 6.641978 7.240443 1.373270 8.004006 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873820 7.706662 1.467802 9.226061 9.082675 25 C 4.591987 4.089788 7.271857 5.188734 4.737240 26 C 9.100434 9.074031 2.508461 10.467578 10.446776 27 C 8.042920 7.454778 2.477650 9.341634 8.830635 28 C 10.285212 10.053370 3.777618 11.642493 11.436586 29 C 9.358338 8.612872 3.757656 10.636999 9.974712 30 C 10.404398 9.850943 4.267309 11.723169 11.226545 31 C 11.743560 11.059591 5.696226 13.045579 12.422514 32 H 2.754754 3.846876 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596013 5.447349 5.720116 34 H 2.911698 4.166775 4.690806 4.193667 5.162766 35 H 4.562698 3.810182 4.071621 5.585353 4.972105 36 H 3.379825 2.976935 5.339480 4.165382 3.831246 37 H 4.564296 4.609381 4.327022 5.531770 5.566470 38 H 3.982919 2.873766 4.853447 5.031553 4.185707 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645598 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333536 4.594439 7.091792 3.969005 5.093689 43 H 7.559925 8.276313 2.219058 8.913459 9.544027 44 H 5.473022 4.615208 7.990422 5.948513 5.149001 45 H 9.241402 9.482842 2.740999 10.613375 10.831667 46 H 7.261846 6.480062 2.663699 8.514840 7.844597 47 H 11.227891 11.091453 4.656133 12.594750 12.473854 48 H 9.684552 8.681308 4.627465 10.905059 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842841 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839970 2.537070 9.741534 0.000000 25 C 2.088525 7.646139 5.229485 7.986506 0.000000 26 C 8.939408 3.032443 11.055538 1.403270 9.159117 27 C 7.953775 3.767313 9.664050 1.403350 7.744024 28 C 9.981801 4.413836 12.143820 2.424843 9.988939 29 C 9.106394 4.950756 10.886206 2.425339 8.704200 30 C 10.060124 5.213948 12.070569 2.799763 9.784951 31 C 11.293101 6.619201 13.329900 4.228706 10.867677 32 H 4.795489 4.234895 4.849375 5.688826 5.923087 33 H 3.249923 3.770154 6.103264 4.606529 3.888858 34 H 2.647204 4.478353 5.146707 5.954896 4.132124 35 H 6.301331 4.867797 5.729046 4.859767 6.449889 36 H 5.962636 5.803597 4.329450 6.373688 6.413097 37 H 6.875156 4.699958 5.951095 5.374574 7.496041 38 H 3.674278 5.579258 5.081116 5.526001 3.134631 39 H 4.565076 7.204163 3.375933 7.306898 4.120058 40 H 4.623817 8.522392 2.163736 9.958530 5.918731 41 H 5.530772 9.387015 2.146142 9.745127 5.218665 42 H 1.080783 6.907164 4.801263 8.224952 3.148450 43 H 7.572782 1.081137 9.801651 2.946187 8.439572 44 H 3.133656 8.477951 5.777595 8.568399 1.081138 45 H 9.124911 2.741995 11.319684 2.164045 9.569458 46 H 7.291722 4.025867 8.741350 2.147403 6.972232 47 H 10.867616 5.080313 13.144909 3.409922 10.934160 48 H 9.404283 5.892106 11.020770 3.410621 8.771521 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811452 6.131357 8.076827 7.509696 8.385240 33 H 5.713150 4.873983 6.801792 6.111500 6.975772 34 H 7.000947 6.394933 8.217646 7.706326 8.531620 35 H 6.181461 4.657371 7.119065 5.837637 6.974680 36 H 7.658876 6.337303 8.712388 7.570764 8.677057 37 H 6.512620 5.579557 7.609805 6.824008 7.748780 38 H 6.866780 5.143689 7.709738 6.217139 7.430228 39 H 8.701442 6.875651 9.571652 7.939872 9.236346 40 H 11.143486 10.181248 12.367785 11.504583 12.536635 41 H 11.132118 9.361616 12.046497 10.424088 11.727617 42 H 9.259564 8.500288 10.384434 9.711298 10.592585 43 H 2.930689 4.310046 4.262440 5.311569 5.294258 44 H 9.743559 8.175388 10.464907 9.016539 10.134587 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289179 3.308206 0.000000 34 H 9.893598 2.581753 1.778910 0.000000 35 H 8.214419 3.061767 4.276263 4.721824 0.000000 36 H 9.952023 2.503468 4.739550 4.525264 1.775950 37 H 9.055412 2.485877 4.903289 4.856035 1.774447 38 H 8.593747 4.033015 2.558945 3.472682 3.479183 39 H 10.375973 4.297631 4.507113 4.625216 3.482584 40 H 13.885982 4.520493 6.126591 4.666468 6.468028 41 H 12.858018 5.795958 6.572172 6.167060 5.527148 42 H 11.873707 4.722312 3.645271 2.546040 6.707203 43 H 6.628719 5.174051 4.587250 5.244097 5.930402 44 H 11.122536 6.856452 4.778224 5.183673 7.046409 45 H 4.583722 6.844847 5.933925 7.029190 6.640071 46 H 4.599548 5.557035 4.369414 5.879654 3.815422 47 H 2.672353 8.959027 7.700929 9.066307 8.134719 48 H 2.673253 8.037763 6.593778 8.230494 6.064171 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404075 0.000000 40 H 4.982638 6.195485 6.007735 4.953965 0.000000 41 H 4.493343 6.263690 4.740445 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231608 4.217646 43 H 6.850056 5.677418 6.556470 8.259281 9.366137 44 H 7.088531 8.242253 3.653994 4.478605 6.709401 45 H 7.967759 6.712105 7.406431 9.221617 11.201795 46 H 5.509747 4.980446 4.217223 5.846291 9.405222 47 H 9.697571 8.517954 8.747408 10.634816 13.283761 48 H 7.818311 7.245031 6.297509 7.902988 11.829237 41 42 43 44 45 41 H 0.000000 42 H 5.997204 0.000000 43 H 10.429836 7.571172 0.000000 44 H 5.425304 4.165325 9.273959 0.000000 45 H 11.588881 9.324102 2.286492 10.236224 0.000000 46 H 8.331309 7.901305 4.774287 7.375268 4.297798 47 H 13.104166 11.225616 4.721102 11.419177 2.461025 48 H 10.349516 10.099025 6.331077 8.962816 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643291191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100244702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 3 cycles NFock= 3 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 0.000000799 -0.000001315 -0.000001005 2 9 0.000000534 -0.000000759 0.000000666 3 9 -0.000000454 0.000000914 0.000001795 4 8 -0.000000354 0.000000572 0.000000438 5 7 0.000000294 -0.000000295 0.000001713 6 7 0.000000066 -0.000000187 -0.000001021 7 7 0.000000028 0.000000215 0.000001846 8 7 0.000000332 -0.000000314 0.000002938 9 7 -0.000000536 0.000000549 -0.000002211 10 6 -0.000000019 0.000000069 0.000000336 11 6 0.000000012 -0.000000109 -0.000000477 12 6 0.000000368 -0.000000505 0.000000853 13 6 -0.000000165 0.000000312 0.000000746 14 6 -0.000000344 0.000000437 -0.000000982 15 6 0.000000286 -0.000000461 -0.000000793 16 6 0.000000110 -0.000000120 0.000000854 17 6 -0.000000536 0.000000947 0.000001030 18 6 0.000000249 -0.000000631 -0.000001325 19 6 0.000000105 0.000000063 0.000001285 20 6 -0.000000647 0.000001178 0.000001339 21 6 0.000000431 -0.000000505 0.000002247 22 6 0.000000740 -0.000001255 -0.000001306 23 6 -0.000000443 0.000000716 0.000001412 24 6 0.000000184 -0.000000370 -0.000001465 25 6 -0.000000025 0.000000318 0.000002669 26 6 0.000000363 -0.000000767 -0.000001894 27 6 -0.000000266 0.000000252 -0.000001311 28 6 0.000000197 -0.000000555 -0.000001991 29 6 -0.000000495 0.000000499 -0.000001526 30 6 -0.000000241 0.000000099 -0.000001864 31 6 -0.000000220 0.000000402 -0.000002155 32 1 0.000000293 -0.000000484 -0.000000477 33 1 0.000000428 -0.000000576 0.000000639 34 1 0.000000658 -0.000000919 0.000000762 35 1 -0.000000581 0.000000788 -0.000000970 36 1 -0.000000487 0.000000695 -0.000000700 37 1 -0.000000285 0.000000286 -0.000001539 38 1 -0.000000380 0.000000646 0.000000915 39 1 -0.000000791 0.000001295 0.000000901 40 1 0.000000251 -0.000000283 0.000001303 41 1 -0.000000996 0.000001674 0.000001516 42 1 0.000000812 -0.000000959 0.000002130 43 1 0.000000987 -0.000001691 -0.000001534 44 1 -0.000000211 0.000000643 0.000003024 45 1 0.000000688 -0.000001227 -0.000002110 46 1 -0.000000423 0.000000543 -0.000000961 47 1 0.000000405 -0.000000811 -0.000002421 48 1 -0.000000720 0.000000987 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003024 RMS 0.000001023 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 0.000000031 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 16 17 18 35 DE= 1.05D-11 DEPred=-1.65D-12 R=-6.32D+00 Trust test=-6.32D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00265 0.00363 0.00390 0.00574 Eigenvalues --- 0.00759 0.01019 0.01300 0.01412 0.01516 Eigenvalues --- 0.01812 0.01880 0.01900 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02164 0.02169 Eigenvalues --- 0.02180 0.02196 0.02198 0.02207 0.02222 Eigenvalues --- 0.02240 0.02245 0.02255 0.02264 0.02277 Eigenvalues --- 0.02442 0.02489 0.02514 0.02805 0.04022 Eigenvalues --- 0.04861 0.05129 0.05265 0.05632 0.05675 Eigenvalues --- 0.05690 0.05815 0.06321 0.06640 0.06756 Eigenvalues --- 0.07880 0.08116 0.08437 0.09169 0.12663 Eigenvalues --- 0.14550 0.15383 0.15723 0.15942 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16101 0.16215 0.16477 0.17027 Eigenvalues --- 0.17375 0.19534 0.20544 0.21869 0.22180 Eigenvalues --- 0.22639 0.22776 0.23298 0.23928 0.24019 Eigenvalues --- 0.24572 0.24637 0.24870 0.24993 0.24996 Eigenvalues --- 0.25265 0.25509 0.25874 0.26408 0.27540 Eigenvalues --- 0.27949 0.28861 0.29814 0.31361 0.32046 Eigenvalues --- 0.32705 0.33732 0.34224 0.34441 0.34459 Eigenvalues --- 0.34507 0.34607 0.34880 0.35201 0.35343 Eigenvalues --- 0.35364 0.35395 0.35466 0.35522 0.35536 Eigenvalues --- 0.35586 0.35895 0.35934 0.36056 0.36562 Eigenvalues --- 0.36889 0.41261 0.41767 0.42337 0.42810 Eigenvalues --- 0.43086 0.44755 0.45034 0.45329 0.46088 Eigenvalues --- 0.46518 0.46665 0.47216 0.47472 0.47664 Eigenvalues --- 0.48771 0.49145 0.49602 0.49976 0.52168 Eigenvalues --- 0.52727 0.53858 0.55216 0.56364 0.60558 Eigenvalues --- 0.64825 0.66321 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.30489849D-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= 1.25823538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92852 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A17 1.85762 -0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 0.00000 0.00000 -0.00000 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A59 2.25182 0.00000 0.00000 0.00000 0.00000 2.25182 A60 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A62 2.12864 -0.00000 0.00000 -0.00000 -0.00000 2.12864 A63 2.12524 -0.00000 0.00000 0.00000 0.00000 2.12524 A64 2.08185 -0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 0.00000 0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 -0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 0.00000 0.00000 0.00000 0.00000 2.15648 A69 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09918 A71 2.07593 -0.00000 0.00000 -0.00000 -0.00000 2.07592 A72 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A73 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A74 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A75 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A76 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13936 D30 -0.92722 -0.00000 0.00000 -0.00001 -0.00001 -0.92723 D31 1.22881 0.00000 0.00000 -0.00001 -0.00001 1.22880 D32 -3.00414 -0.00000 0.00000 -0.00001 -0.00001 -3.00414 D33 -2.99743 -0.00000 0.00000 -0.00000 -0.00000 -2.99743 D34 -0.84139 0.00000 0.00000 -0.00001 -0.00001 -0.84140 D35 1.20885 -0.00000 0.00000 -0.00000 -0.00000 1.20884 D36 1.17808 -0.00000 0.00000 -0.00001 -0.00001 1.17807 D37 -2.94907 0.00000 0.00000 -0.00001 -0.00001 -2.94908 D38 -0.89883 -0.00000 0.00000 -0.00001 -0.00001 -0.89884 D39 1.24032 0.00000 0.00000 0.00001 0.00001 1.24033 D40 -0.84054 -0.00000 0.00000 0.00001 0.00001 -0.84053 D41 -2.95018 0.00000 0.00000 0.00001 0.00001 -2.95017 D42 -2.98597 0.00000 0.00000 0.00001 0.00001 -2.98596 D43 1.21636 -0.00000 0.00000 0.00001 0.00001 1.21637 D44 -0.89328 0.00000 0.00000 0.00001 0.00001 -0.89327 D45 -0.88319 0.00000 0.00000 0.00001 0.00001 -0.88318 D46 -2.96405 -0.00000 0.00000 0.00001 0.00001 -2.96404 D47 1.20950 0.00000 0.00000 0.00001 0.00001 1.20951 D48 -3.05105 -0.00000 0.00000 0.00000 0.00000 -3.05104 D49 0.08116 -0.00000 0.00000 0.00001 0.00001 0.08116 D50 1.16226 -0.00000 0.00000 0.00000 0.00000 1.16227 D51 -1.98872 -0.00000 0.00000 0.00001 0.00001 -1.98872 D52 -0.94911 0.00000 0.00000 0.00000 0.00000 -0.94911 D53 2.18309 0.00000 0.00000 0.00000 0.00000 2.18310 D54 1.11616 -0.00000 0.00000 0.00000 0.00000 1.11617 D55 -0.98184 -0.00000 0.00000 -0.00000 -0.00000 -0.98184 D56 -3.07523 -0.00000 0.00000 0.00000 0.00000 -3.07523 D57 -1.05121 0.00000 0.00000 0.00000 0.00000 -1.05121 D58 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D59 1.04058 0.00000 0.00000 0.00000 0.00000 1.04058 D60 -3.12094 -0.00000 0.00000 0.00000 0.00000 -3.12094 D61 1.06424 -0.00000 0.00000 -0.00000 -0.00000 1.06424 D62 -1.02915 -0.00000 0.00000 0.00000 0.00000 -1.02915 D63 1.88276 -0.00000 0.00000 -0.00003 -0.00003 1.88273 D64 -1.24488 -0.00000 0.00000 -0.00003 -0.00003 -1.24491 D65 -2.23599 -0.00000 0.00000 -0.00003 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3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12562 -0.00000 0.00000 -0.00001 -0.00001 -3.12563 D87 3.12968 0.00000 0.00000 0.00001 0.00001 3.12968 D88 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D89 -2.96254 -0.00000 0.00000 -0.00009 -0.00009 -2.96262 D90 0.18147 -0.00000 0.00000 -0.00009 -0.00009 0.18138 D91 0.19483 -0.00000 0.00000 -0.00009 -0.00009 0.19474 D92 -2.94435 -0.00000 0.00000 -0.00009 -0.00009 -2.94444 D93 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 0.00000 -0.00001 -0.00001 -3.13076 D102 0.02424 -0.00000 0.00000 -0.00001 -0.00001 0.02423 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 0.00000 -0.00001 -0.00001 -3.11977 D105 3.13241 0.00000 0.00000 0.00001 0.00001 3.13242 D106 -0.00570 -0.00000 0.00000 0.00000 0.00000 -0.00569 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 -0.00000 0.00000 0.00001 0.00001 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13828 D115 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00148 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.769775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755615 -1.648134 2.625172 2 9 0 -3.559704 -0.992439 1.760077 3 9 0 -6.957343 -0.900083 -1.465876 4 8 0 -0.770161 0.264033 -1.213812 5 7 0 -2.124579 1.985145 0.757004 6 7 0 1.552763 -1.074000 0.258679 7 7 0 -1.845006 2.693625 -0.358415 8 7 0 -3.712108 3.486031 0.628994 9 7 0 8.602619 0.953062 -1.736111 10 6 0 -1.495268 -0.220695 -0.108235 11 6 0 -0.875452 -1.589135 0.299727 12 6 0 -1.368597 0.791865 1.058066 13 6 0 -2.971492 -0.418780 -0.465684 14 6 0 -0.802939 -2.541016 -0.895507 15 6 0 0.485728 -1.415512 0.911816 16 6 0 -3.933511 -0.789590 0.474191 17 6 0 -3.419585 -0.220199 -1.772641 18 6 0 2.651078 -0.970516 1.080283 19 6 0 -5.275004 -0.957523 0.170289 20 6 0 -4.755511 -0.378284 -2.129790 21 6 0 -3.245063 2.459636 1.321411 22 6 0 2.405816 -1.244581 2.403388 23 6 0 -5.663412 -0.744452 -1.145968 24 6 0 3.937313 -0.573022 0.495442 25 6 0 -2.825535 3.582293 -0.389019 26 6 0 5.135055 -0.651086 1.222413 27 6 0 3.973728 -0.099028 -0.824935 28 6 0 6.336395 -0.258270 0.654194 29 6 0 5.169987 0.294976 -1.404391 30 6 0 6.359065 0.218682 -0.665160 31 6 0 7.595680 0.623319 -1.255866 32 1 0 -1.536786 -2.013754 1.062263 33 1 0 -0.316029 1.058778 1.178620 34 1 0 -1.745619 0.384593 1.994873 35 1 0 -0.130022 -2.139099 -1.654302 36 1 0 -1.793293 -2.675555 -1.338481 37 1 0 -0.428762 -3.517732 -0.577831 38 1 0 -0.977633 1.215357 -1.288352 39 1 0 -2.687355 0.059944 -2.521812 40 1 0 -5.989044 -1.241758 0.934513 41 1 0 -5.094175 -0.222204 -3.148254 42 1 0 -3.669211 2.037124 2.221230 43 1 0 3.088551 -1.220853 3.241342 44 1 0 -2.892508 4.325229 -1.171592 45 1 0 5.134673 -1.033520 2.238246 46 1 0 3.046475 -0.042913 -1.385178 47 1 0 7.259806 -0.322836 1.220714 48 1 0 5.191958 0.663698 -2.424957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762761 4.686071 0.000000 4 O 4.552161 4.266648 6.300787 0.000000 5 N 4.998628 3.454236 6.051558 2.946319 0.000000 6 N 2.562297 5.328993 8.684828 3.058519 4.809318 7 N 5.875023 4.584241 6.346432 2.791041 1.350654 8 N 7.092597 4.621609 5.844487 4.736270 2.188445 9 N 9.346790 12.803531 15.672256 9.412575 11.061356 10 C 3.817797 2.889303 5.669129 1.408205 2.451613 11 C 2.841049 3.113498 6.370365 2.395019 3.813777 12 C 3.594676 2.911616 6.361372 2.407937 1.444322 13 C 4.995601 2.372570 4.137517 2.423177 2.826851 14 C 3.952406 4.129161 6.394895 2.823241 4.996365 15 C 1.750012 4.155004 7.830607 2.986038 4.289772 16 C 5.229887 1.354394 3.594389 3.737145 3.324361 17 C 6.229932 3.618852 3.615534 2.750675 3.597178 18 C 2.537444 6.247912 9.940304 4.300216 5.625597 19 C 6.547653 2.338995 2.347467 4.868423 4.350714 20 C 7.388822 4.115605 2.358203 4.139396 4.565214 21 C 5.880390 3.494030 5.730419 4.168113 1.341336 22 C 1.713244 6.005402 10.136994 5.044490 5.802257 23 C 7.499470 3.596134 1.341946 4.996554 4.857504 24 C 3.976785 7.614491 11.074623 5.077650 6.584768 25 C 7.019070 5.107425 6.190570 3.989448 2.087005 26 C 4.705458 8.718053 12.390117 6.453233 7.737481 27 C 4.965805 8.014553 10.979108 4.773628 6.635936 28 C 6.079603 9.984726 13.477021 7.366504 8.753945 29 C 6.284881 9.374369 12.186225 5.943285 7.793523 30 C 6.760912 10.282537 13.387289 7.150450 8.781523 31 C 8.185868 11.668298 14.634048 8.373659 10.019464 32 H 2.798475 2.371123 6.083930 3.310067 4.053379 33 H 3.250893 3.881624 7.411987 2.561560 2.075275 34 H 3.284117 2.289596 6.386646 3.355847 2.058567 35 H 4.397647 4.973483 6.941396 2.525639 5.177070 36 H 4.823181 3.943874 5.462229 3.115047 5.120833 37 H 3.893248 4.652496 7.089647 3.850035 5.910943 38 H 5.149700 4.564469 6.345355 0.976535 2.468105 39 H 6.423630 4.494784 4.502161 2.329838 3.843664 40 H 6.965192 2.577869 2.610788 5.841185 5.037709 41 H 8.341809 5.199959 2.600252 4.761889 5.379771 42 H 5.772641 3.066416 5.747500 4.831962 2.128978 43 H 2.450474 6.815102 11.098684 6.078070 6.605080 44 H 7.962744 6.108799 6.626717 4.582516 3.128129 45 H 4.438875 8.707613 12.647339 6.961854 8.000197 46 H 4.889548 7.378064 10.040799 3.832792 5.953299 47 H 6.784793 10.853620 14.480273 8.411403 9.675147 48 H 7.108411 9.841183 12.287016 6.097005 8.087200 6 7 8 9 10 6 N 0.000000 7 N 5.110835 0.000000 8 N 6.974947 2.255872 0.000000 9 N 7.601884 10.680845 12.793051 0.000000 10 C 3.186416 2.945873 4.381518 10.295388 0.000000 11 C 2.482595 4.440182 5.823430 10.022038 1.556673 12 C 3.557361 2.418693 3.596481 10.356571 1.549703 13 C 4.628488 3.311729 4.122424 11.724162 1.531746 14 C 3.005596 5.364312 6.863867 10.068749 2.546175 15 C 1.296835 4.891913 6.459640 8.860337 2.528327 16 C 5.497866 4.145826 4.284147 12.848222 2.570581 17 C 5.438702 3.601348 4.426010 12.079373 2.544257 18 C 1.375514 5.975830 7.781684 6.859524 4.378012 19 C 6.829332 5.037390 4.732676 14.137648 3.860944 20 C 6.781085 4.587530 4.861328 13.430081 3.839362 21 C 6.052695 2.199257 1.323276 12.328251 3.505687 22 C 2.314428 6.419230 7.934492 7.769521 4.751321 23 C 7.358995 5.198157 4.985485 14.378785 4.327197 24 C 2.448084 6.695914 8.660681 5.392016 5.477362 25 C 6.424179 1.323671 1.353377 11.803822 4.038709 26 C 3.733693 7.899833 9.784691 4.832199 6.776212 27 C 2.825927 6.471028 8.604570 4.833608 5.517099 28 C 4.868777 8.756391 10.723471 3.509509 7.868777 29 C 4.210013 7.487169 9.654486 3.510851 6.809667 30 C 5.062119 8.574742 10.666720 2.592255 7.886303 31 C 6.456902 9.706602 11.815832 1.163311 9.201889 32 H 3.327791 4.926737 5.930209 10.928880 2.141693 33 H 2.981178 2.715322 4.210344 9.383449 2.164175 34 H 4.002647 3.298405 3.918115 11.014964 2.202751 35 H 2.761466 5.289207 7.048891 9.264296 2.816823 36 H 4.038810 5.458140 6.746699 11.018165 2.762003 37 H 3.255459 6.374547 7.828761 10.143739 3.496915 38 H 3.746648 1.949972 4.038506 9.594296 1.929474 39 H 5.195725 3.510856 4.766106 11.352466 2.706508 40 H 7.573886 5.859348 5.256403 14.995536 4.724819 41 H 7.517614 5.180961 5.470715 13.819463 4.711035 42 H 6.387466 3.226963 2.153227 12.939612 3.905149 43 H 3.358049 7.254059 8.673412 7.739889 5.764666 44 H 7.138472 2.102534 2.148979 11.992837 4.873237 45 H 4.092726 8.327675 10.063875 5.636370 7.079744 46 H 2.448792 5.698198 7.885986 5.655603 4.721189 47 H 5.836103 9.720610 11.629294 3.489108 8.855950 48 H 4.844093 7.609865 9.827236 3.491540 7.132205 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064516 0.000000 15 C 1.502534 2.886594 3.852707 2.488742 0.000000 16 C 3.165664 3.069314 1.395114 3.839797 4.484748 17 C 3.555461 3.639193 1.395836 3.605883 4.887387 18 C 3.664474 4.389108 5.857279 4.277902 2.217012 19 C 4.446542 4.371329 2.449667 4.862380 5.826289 20 C 4.735353 4.796129 2.440002 4.671583 6.147991 21 C 4.801191 2.524269 3.399092 5.990427 5.394752 22 C 3.912905 4.494797 6.150526 4.781167 2.437364 23 C 5.072286 5.065913 2.795582 5.187926 6.518951 24 C 4.922753 5.507463 6.977044 5.317681 3.577233 25 C 5.569637 3.464565 4.004469 6.468566 6.134712 26 C 6.152844 6.663829 8.283704 6.581580 4.721977 27 C 5.196136 5.734092 6.961852 5.365150 4.112855 28 C 7.342179 7.786707 9.376388 7.653926 5.969579 29 C 6.557532 7.004547 8.226440 6.631566 5.498442 30 C 7.519139 7.938187 9.354435 7.678756 6.297105 31 C 8.892407 9.259641 10.647793 8.982187 7.707600 32 H 1.095045 2.810658 2.633808 2.156247 2.114495 33 H 2.845496 1.092554 3.455199 4.183014 2.614596 34 H 2.743412 1.088863 2.864003 4.219257 3.064686 35 H 2.162489 4.181095 3.527926 1.090928 2.736364 36 H 2.169439 4.236367 2.691274 1.093219 3.441726 37 H 2.165440 4.704474 4.010182 1.093115 2.733984 38 H 3.224533 2.416170 2.706042 3.780898 3.728759 39 H 3.736782 3.884631 2.130159 3.600123 4.902574 40 H 5.164537 5.049695 3.426874 5.650905 6.477143 41 H 5.617357 5.709763 3.426457 5.372752 7.003104 42 H 4.964576 2.862944 3.706452 6.236100 5.558668 43 H 4.949955 5.355735 7.149090 5.830955 3.498467 44 H 6.419735 4.447285 4.796892 7.182468 6.979196 45 H 6.339414 6.856922 8.567325 6.881002 4.849539 46 H 4.539959 5.114602 6.099400 4.615007 3.703732 47 H 8.284573 8.701629 10.369793 8.625924 6.868587 48 H 7.022295 7.428913 8.464776 6.967654 6.132354 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614899 6.749452 0.000000 19 C 1.385699 2.785894 7.978159 0.000000 20 C 2.761444 1.391849 8.094002 2.428118 0.000000 21 C 3.427712 4.096966 6.825581 4.137960 4.716570 22 C 6.641979 7.240433 1.373270 8.004007 8.519670 23 C 2.370551 2.387954 8.610345 1.388810 1.387902 24 C 7.873831 7.706661 1.467802 9.226069 9.082673 25 C 4.591961 4.089774 7.271878 5.188705 4.737221 26 C 9.100434 9.074022 2.508462 10.467578 10.446769 27 C 8.042948 7.454790 2.477651 9.341655 8.830642 28 C 10.285216 10.053363 3.777620 11.642495 11.436579 29 C 9.358366 8.612883 3.757657 10.637021 9.974718 30 C 10.404415 9.850945 4.267310 11.723182 11.226545 31 C 11.743579 11.059595 5.696227 13.045592 12.422514 32 H 2.754759 3.846876 4.315885 3.985664 4.819145 33 H 4.122967 4.469651 3.596030 5.447351 5.720115 34 H 2.911709 4.166785 4.690814 4.193678 5.162778 35 H 4.562695 3.810171 4.071616 5.585346 4.972093 36 H 3.379818 2.976926 5.339477 4.165372 3.831234 37 H 4.564294 4.609373 4.327015 5.531765 5.566460 38 H 3.982911 2.873758 4.853455 5.031544 4.185698 39 H 3.354199 1.084389 6.521948 3.870217 2.150115 40 H 2.154431 3.869676 8.645607 1.083827 3.414256 41 H 3.845930 2.167156 8.856040 3.403839 1.084584 42 H 3.333514 4.594435 7.091806 3.968985 5.093685 43 H 7.559924 8.276301 2.219060 8.913459 9.544018 44 H 5.472994 4.615191 7.990445 5.948479 5.148976 45 H 9.241393 9.482828 2.741002 10.613369 10.831658 46 H 7.261886 6.480084 2.663698 8.514870 7.844610 47 H 11.227888 11.091442 4.656134 12.594747 12.473844 48 H 9.684589 8.681328 4.627466 10.905088 10.006247 21 22 23 24 25 21 C 0.000000 22 C 6.842830 0.000000 23 C 4.711958 8.829524 0.000000 24 C 7.840010 2.537072 9.741537 0.000000 25 C 2.088525 7.646129 5.229459 7.986553 0.000000 26 C 8.939394 3.032439 11.055535 1.403270 9.159105 27 C 7.953898 3.767321 9.664062 1.403350 7.744167 28 C 9.981810 4.413835 12.143818 2.424843 9.988953 29 C 9.106526 4.950763 10.886218 2.425339 8.704356 30 C 10.060199 5.213953 12.070574 2.799763 9.785040 31 C 11.293189 6.619205 13.329906 4.228707 10.867782 32 H 4.795475 4.234897 4.849377 5.688827 5.923077 33 H 3.249928 3.770141 6.103266 4.606563 3.888861 34 H 2.647203 4.478337 5.146720 5.954917 4.132124 35 H 6.301326 4.867801 5.729036 4.859754 6.449889 36 H 5.962620 5.803601 4.329439 6.373678 6.413085 37 H 6.875144 4.699970 5.951087 5.374555 7.496035 38 H 3.674280 5.579245 5.081107 5.526022 3.134633 39 H 4.565077 7.204150 3.375933 7.306893 4.120054 40 H 4.623791 8.522399 2.163735 9.958542 5.918699 41 H 5.530768 9.387004 2.146142 9.745120 5.218650 42 H 1.080783 6.907150 4.801253 8.224988 3.148450 43 H 7.572766 1.081137 9.801648 2.946192 8.439558 44 H 3.133656 8.477942 5.777563 8.568449 1.081138 45 H 9.124840 2.741985 11.319678 2.164046 9.569387 46 H 7.291902 4.025876 8.741368 2.147403 6.972443 47 H 10.867592 5.080310 13.144904 3.409922 10.934137 48 H 9.404466 5.892116 11.020787 3.410622 8.771740 26 27 28 29 30 26 C 0.000000 27 C 2.417660 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811459 6.131349 8.076832 7.509688 8.385238 33 H 5.713132 4.874091 6.801793 6.111605 6.975828 34 H 7.000929 6.395008 8.217642 7.706402 8.531659 35 H 6.181482 4.657306 7.119074 5.837575 6.974653 36 H 7.658895 6.337251 8.712396 7.570712 8.677034 37 H 6.512649 5.579472 7.609817 6.823924 7.748743 38 H 6.866769 5.143767 7.709739 6.217219 7.430267 39 H 8.701430 6.875659 9.571642 7.939880 9.236345 40 H 11.143490 10.181273 12.367792 11.504608 12.536652 41 H 11.132108 9.361615 12.046487 10.424085 11.727610 42 H 9.259547 8.500399 10.384440 9.711418 10.592653 43 H 2.930681 4.310062 4.262440 5.311586 5.294269 44 H 9.743549 8.175538 10.464923 9.016705 10.134683 45 H 1.085437 3.406486 2.134097 3.877493 3.390709 46 H 3.395816 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289240 3.308207 0.000000 34 H 9.893642 2.581751 1.778910 0.000000 35 H 8.214389 3.061768 4.276268 4.721827 0.000000 36 H 9.951996 2.503468 4.739552 4.525265 1.775950 37 H 9.055369 2.485876 4.903293 4.856034 1.774447 38 H 8.593793 4.033014 2.558943 3.472685 3.479187 39 H 10.375973 4.297631 4.507112 4.625225 3.482573 40 H 13.886000 4.520498 6.126594 4.666480 6.468023 41 H 12.858012 5.795958 6.572171 6.167073 5.527132 42 H 11.873787 4.722294 3.645274 2.546037 6.707194 43 H 6.628730 5.174052 4.587233 5.244076 5.930406 44 H 11.122650 6.856442 4.778226 5.183674 7.046409 45 H 4.583720 6.844863 5.933858 7.029132 6.640124 46 H 4.599549 5.557019 4.369579 5.879768 3.815306 47 H 2.672352 8.959036 7.700903 9.066281 8.134745 48 H 2.673254 8.037751 6.593920 8.230599 6.064079 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817493 0.000000 39 H 3.111683 4.656187 2.404069 0.000000 40 H 4.982630 6.195481 6.007727 4.953965 0.000000 41 H 4.493331 6.263678 4.740436 2.502962 4.302240 42 H 6.196770 7.013679 4.498562 5.231610 4.217622 43 H 6.850061 5.677431 6.556455 8.259266 9.366143 44 H 7.088519 8.242248 3.653995 4.478598 6.709364 45 H 7.967808 6.712183 7.406392 9.221602 11.201793 46 H 5.509659 4.980306 4.217354 5.846309 9.405254 47 H 9.697596 8.517992 8.747391 10.634802 13.283763 48 H 7.818233 7.244910 6.297623 7.903003 11.829269 41 42 43 44 45 41 H 0.000000 42 H 5.997204 0.000000 43 H 10.429824 7.571155 0.000000 44 H 5.425282 4.165326 9.273946 0.000000 45 H 11.588872 9.324029 2.286463 10.236153 0.000000 46 H 8.331313 7.901467 4.774306 7.375487 4.297798 47 H 13.104153 11.225589 4.721095 11.419155 2.461023 48 H 10.349517 10.099191 6.331098 8.963053 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865479 0.0629591 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642804825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099757542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3673 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 5 cycles NFock= 5 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 0.000000707 -0.000001276 -0.000001011 2 9 0.000000471 -0.000000758 0.000000606 3 9 -0.000000900 0.000000864 0.000001656 4 8 -0.000000383 0.000000544 -0.000000015 5 7 -0.000000441 -0.000000187 0.000001719 6 7 -0.000000169 -0.000000300 -0.000000679 7 7 0.000000285 0.000000068 0.000001665 8 7 0.000000327 -0.000000156 0.000002717 9 7 -0.000000707 0.000000482 -0.000002150 10 6 -0.000000170 -0.000000050 0.000000871 11 6 0.000000254 -0.000000113 -0.000000635 12 6 0.000000674 -0.000000456 0.000000665 13 6 -0.000000191 0.000000373 0.000000507 14 6 -0.000000447 0.000000394 -0.000000831 15 6 0.000000418 -0.000000354 -0.000000998 16 6 0.000000404 -0.000000143 0.000001142 17 6 -0.000000510 0.000001000 0.000001011 18 6 0.000000339 -0.000000477 -0.000001260 19 6 -0.000000412 0.000000078 0.000000935 20 6 -0.000000892 0.000001086 0.000001344 21 6 0.000001068 -0.000000691 0.000002288 22 6 0.000000736 -0.000001397 -0.000001243 23 6 0.000000357 0.000000815 0.000001701 24 6 0.000000202 -0.000000449 -0.000001597 25 6 -0.000000115 0.000000254 0.000003019 26 6 0.000000516 -0.000000671 -0.000002007 27 6 -0.000000341 0.000000265 -0.000001248 28 6 -0.000000016 -0.000000576 -0.000002204 29 6 -0.000000215 0.000000496 -0.000001272 30 6 -0.000000181 0.000000109 -0.000001913 31 6 -0.000000203 0.000000468 -0.000002180 32 1 0.000000263 -0.000000518 -0.000000376 33 1 0.000000356 -0.000000471 0.000000681 34 1 0.000000503 -0.000001011 0.000000678 35 1 -0.000000566 0.000000828 -0.000000958 36 1 -0.000000499 0.000000666 -0.000000727 37 1 -0.000000270 0.000000277 -0.000001618 38 1 -0.000000227 0.000000773 0.000000967 39 1 -0.000000745 0.000001272 0.000000973 40 1 0.000000382 -0.000000288 0.000001399 41 1 -0.000000990 0.000001673 0.000001547 42 1 0.000000618 -0.000000887 0.000002143 43 1 0.000001105 -0.000001645 -0.000001600 44 1 -0.000000262 0.000000636 0.000003039 45 1 0.000000663 -0.000001329 -0.000002043 46 1 -0.000000420 0.000000606 -0.000000994 47 1 0.000000404 -0.000000854 -0.000002397 48 1 -0.000000779 0.000001028 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003039 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000086 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 17 18 36 DE= 8.96D-11 DEPred=-2.77D-11 R=-3.23D+00 Trust test=-3.23D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00276 0.00359 0.00385 0.00574 Eigenvalues --- 0.00762 0.01015 0.01265 0.01414 0.01516 Eigenvalues --- 0.01814 0.01884 0.01899 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02149 0.02165 0.02169 Eigenvalues --- 0.02181 0.02197 0.02199 0.02209 0.02222 Eigenvalues --- 0.02242 0.02245 0.02256 0.02265 0.02280 Eigenvalues --- 0.02443 0.02489 0.02513 0.02802 0.04016 Eigenvalues --- 0.04861 0.05122 0.05257 0.05631 0.05674 Eigenvalues --- 0.05690 0.05810 0.06275 0.06628 0.06758 Eigenvalues --- 0.07870 0.08080 0.08420 0.09167 0.12686 Eigenvalues --- 0.14516 0.15292 0.15765 0.15939 0.15993 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16056 0.16103 0.16222 0.16477 0.17031 Eigenvalues --- 0.17352 0.19554 0.20612 0.21798 0.22169 Eigenvalues --- 0.22612 0.22764 0.23305 0.23894 0.24036 Eigenvalues --- 0.24566 0.24645 0.24872 0.24987 0.24993 Eigenvalues --- 0.25269 0.25522 0.25870 0.26397 0.27525 Eigenvalues --- 0.27956 0.28844 0.29823 0.31364 0.32032 Eigenvalues --- 0.32698 0.33699 0.34229 0.34443 0.34458 Eigenvalues --- 0.34499 0.34610 0.34883 0.35223 0.35343 Eigenvalues --- 0.35368 0.35395 0.35467 0.35523 0.35543 Eigenvalues --- 0.35594 0.35895 0.35930 0.36052 0.36566 Eigenvalues --- 0.36915 0.41229 0.41730 0.42338 0.42802 Eigenvalues --- 0.43223 0.44708 0.45029 0.45317 0.46087 Eigenvalues --- 0.46526 0.46620 0.47247 0.47474 0.47649 Eigenvalues --- 0.48746 0.49143 0.49609 0.49960 0.52188 Eigenvalues --- 0.52745 0.53833 0.55235 0.56407 0.60547 Eigenvalues --- 0.64819 0.66234 1.26179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.00725784D-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: 0.42899 0.57101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92852 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 -0.00000 0.00000 -0.00000 2.59510 R33 2.77374 0.00000 -0.00000 0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 -0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 -0.00000 0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 -0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 -0.00000 -0.00000 0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 -0.00000 0.00000 1.87898 A10 1.90061 0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 -0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 -0.00000 -0.00000 -0.00000 1.94028 A16 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 -0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 -0.00000 -0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 -0.00000 -0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 -0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 -0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 -0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 0.00000 -0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 -0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.059970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648159 2.625174 2 9 0 -3.559698 -0.992433 1.760085 3 9 0 -6.957354 -0.900080 -1.465851 4 8 0 -0.770165 0.264003 -1.213829 5 7 0 -2.124562 1.985147 0.756973 6 7 0 1.552757 -1.074003 0.258684 7 7 0 -1.844982 2.693612 -0.358454 8 7 0 -3.712065 3.486059 0.628960 9 7 0 8.602600 0.953121 -1.736091 10 6 0 -1.495268 -0.220709 -0.108242 11 6 0 -0.875457 -1.589146 0.299734 12 6 0 -1.368590 0.791863 1.058047 13 6 0 -2.971495 -0.418791 -0.465682 14 6 0 -0.802947 -2.541039 -0.895491 15 6 0 0.485725 -1.415523 0.911820 16 6 0 -3.933510 -0.789589 0.474200 17 6 0 -3.419593 -0.220216 -1.772639 18 6 0 2.651074 -0.970526 1.080286 19 6 0 -5.275006 -0.957518 0.170306 20 6 0 -4.755522 -0.378296 -2.129780 21 6 0 -3.245033 2.459662 1.321384 22 6 0 2.405817 -1.244604 2.403389 23 6 0 -5.663420 -0.744453 -1.145950 24 6 0 3.937306 -0.573022 0.495446 25 6 0 -2.825496 3.582297 -0.389059 26 6 0 5.135058 -0.651144 1.222395 27 6 0 3.973708 -0.098956 -0.824905 28 6 0 6.336395 -0.258314 0.654180 29 6 0 5.169965 0.295063 -1.404357 30 6 0 6.359052 0.218712 -0.665147 31 6 0 7.595664 0.623365 -1.255849 32 1 0 -1.536791 -2.013756 1.062274 33 1 0 -0.316020 1.058770 1.178602 34 1 0 -1.745618 0.384603 1.994857 35 1 0 -0.130030 -2.139131 -1.654291 36 1 0 -1.793303 -2.675579 -1.338463 37 1 0 -0.428772 -3.517754 -0.577808 38 1 0 -0.977625 1.215330 -1.288374 39 1 0 -2.687365 0.059919 -2.521815 40 1 0 -5.989043 -1.241745 0.934536 41 1 0 -5.094191 -0.222222 -3.148243 42 1 0 -3.669184 2.037168 2.221209 43 1 0 3.088555 -1.220879 3.241340 44 1 0 -2.892462 4.325227 -1.171639 45 1 0 5.134684 -1.033638 2.238206 46 1 0 3.046449 -0.042797 -1.385132 47 1 0 7.259813 -0.322926 1.220682 48 1 0 5.191925 0.663842 -2.424902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552177 4.266649 6.300787 0.000000 5 N 4.998651 3.454249 6.051559 2.946318 0.000000 6 N 2.562297 5.328983 8.684829 3.058516 4.809300 7 N 5.875043 4.584254 6.346440 2.791039 1.350654 8 N 7.092619 4.621640 5.844515 4.736274 2.188445 9 N 9.346788 12.803513 15.672254 9.412564 11.061304 10 C 3.817808 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594697 2.911619 6.361369 2.407939 1.444322 13 C 4.995608 2.372570 4.137517 2.423177 2.826853 14 C 3.952397 4.129158 6.394903 2.823239 4.996365 15 C 1.750012 4.154998 7.830608 2.986042 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324367 17 C 6.229940 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247903 9.940305 4.300221 5.625587 19 C 6.547654 2.338995 2.347468 4.868423 4.350719 20 C 7.388828 4.115605 2.358203 4.139395 4.565212 21 C 5.880413 3.494057 5.730434 4.168117 1.341335 22 C 1.713245 6.005398 10.136996 5.044504 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614479 11.074623 5.077648 6.584745 25 C 7.019091 5.107449 6.190593 3.989450 2.087005 26 C 4.705458 8.718049 12.390120 6.453242 7.737488 27 C 4.965802 8.014530 10.979104 4.773608 6.635866 28 C 6.079603 9.984719 13.477023 7.366509 8.753940 29 C 6.284879 9.374346 12.186222 5.943265 7.793449 30 C 6.760911 10.282521 13.387289 7.150443 8.781482 31 C 8.185867 11.668281 14.634047 8.373649 10.019416 32 H 2.798472 2.371117 6.083930 3.310067 4.053382 33 H 3.250914 3.881624 7.411986 2.561567 2.075275 34 H 3.284143 2.289592 6.386635 3.355848 2.058567 35 H 4.397641 4.973480 6.941405 2.525635 5.177066 36 H 4.823174 3.943874 5.462239 3.115043 5.120836 37 H 3.893232 4.652493 7.089656 3.850033 5.910944 38 H 5.149714 4.564474 6.345362 0.976535 2.468102 39 H 6.423640 4.494784 4.502162 2.329836 3.843657 40 H 6.965189 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772666 3.066447 5.747512 4.831968 2.128979 43 H 2.450476 6.815099 11.098687 6.078086 6.605094 44 H 7.962764 6.108823 6.626745 4.582517 3.128129 45 H 4.438876 8.707617 12.647342 6.961872 8.000236 46 H 4.889546 7.378034 10.040793 3.832755 5.953194 47 H 6.784793 10.853618 14.480277 8.411413 9.675160 48 H 7.108408 9.841153 12.287010 6.096974 8.087099 6 7 8 9 10 6 N 0.000000 7 N 5.110813 0.000000 8 N 6.974928 2.255872 0.000000 9 N 7.601885 10.680785 12.792975 0.000000 10 C 3.186409 2.945873 4.381527 10.295374 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557345 2.418693 3.596482 10.356536 1.549703 13 C 4.628484 3.311734 4.122443 11.724153 1.531746 14 C 3.005604 5.364310 6.863879 10.068768 2.546174 15 C 1.296835 4.891910 6.459640 8.860337 2.528328 16 C 5.497860 4.145836 4.284176 12.848210 2.570581 17 C 5.438703 3.601348 4.426024 12.079371 2.544257 18 C 1.375514 5.975818 7.781670 6.859524 4.378011 19 C 6.829328 5.037400 4.732708 14.137639 3.860945 20 C 6.781087 4.587533 4.861346 13.430082 3.839362 21 C 6.052678 2.199257 1.323277 12.328188 3.505694 22 C 2.314428 6.419238 7.934498 7.769518 4.751328 23 C 7.358995 5.198164 4.985512 14.378781 4.327197 24 C 2.448084 6.695887 8.660649 5.392016 5.477356 25 C 6.424158 1.323671 1.353376 11.803747 4.038715 26 C 3.733689 7.899838 9.784692 4.832199 6.776216 27 C 2.825931 6.470948 8.604485 4.833608 5.517077 28 C 4.868774 8.756382 10.723456 3.509510 7.868777 29 C 4.210017 7.487084 9.654392 3.510851 6.809645 30 C 5.062120 8.574694 10.666662 2.592255 7.886291 31 C 6.456903 9.706547 11.815763 1.163311 9.201876 32 H 3.327791 4.926739 5.930223 10.928881 2.141693 33 H 2.981157 2.715322 4.210340 9.383410 2.164176 34 H 4.002637 3.298404 3.918115 11.014935 2.202748 35 H 2.761474 5.289202 7.048898 9.264316 2.816822 36 H 4.038816 5.458141 6.746717 11.018184 2.762003 37 H 3.255471 6.374545 7.828773 10.143768 3.496915 38 H 3.746634 1.949968 4.038507 9.594265 1.929475 39 H 5.195728 3.510851 4.766112 11.352466 2.706507 40 H 7.573880 5.859360 5.256438 14.995524 4.724819 41 H 7.517619 5.180962 5.470729 13.819468 4.711035 42 H 6.387453 3.226964 2.153227 12.939554 3.905158 43 H 3.358048 7.254071 8.673421 7.739883 5.764675 44 H 7.138451 2.102534 2.148978 11.992754 4.873243 45 H 4.092718 8.327712 10.063911 5.636372 7.079756 46 H 2.448802 5.698078 7.885867 5.655603 4.721154 47 H 5.836099 9.720621 11.629299 3.489109 8.855955 48 H 4.844099 7.609746 9.827107 3.491539 7.132174 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839799 4.484745 17 C 3.555465 3.639190 1.395836 3.605890 4.887391 18 C 3.664474 4.389101 5.857279 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862383 5.826288 20 C 4.735356 4.796126 2.440002 4.671592 6.147994 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494807 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187933 6.518952 24 C 4.922753 5.507446 6.977041 5.317688 3.577233 25 C 5.569642 3.464566 4.004484 6.468572 6.134711 26 C 6.152840 6.663836 8.283707 6.581569 4.721974 27 C 5.196141 5.734040 6.961838 5.365183 4.112857 28 C 7.342176 7.786705 9.376389 7.653922 5.969577 29 C 6.557537 7.004494 8.226425 6.631599 5.498444 30 C 7.519140 7.938158 9.354428 7.678771 6.297105 31 C 8.892409 9.259609 10.647785 8.982204 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614592 34 H 2.743411 1.088863 2.863995 4.219256 3.064687 35 H 2.162488 4.181092 3.527929 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706047 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650907 6.477139 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964588 2.862946 3.706465 6.236113 5.558672 43 H 4.949956 5.355748 7.149096 5.830951 3.498468 44 H 6.419740 4.447285 4.796908 7.182475 6.979194 45 H 6.339405 6.856953 8.567333 6.880973 4.849532 46 H 4.539968 5.114523 6.099378 4.615064 3.703738 47 H 8.284569 8.701640 10.369797 8.625910 6.868584 48 H 7.022302 7.428842 8.464755 6.967702 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749455 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427734 4.096974 6.825569 4.137982 4.716579 22 C 6.641978 7.240441 1.373270 8.004006 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873824 7.706663 1.467802 9.226064 9.082676 25 C 4.591983 4.089786 7.271863 5.188729 4.737237 26 C 9.100434 9.074028 2.508461 10.467578 10.446774 27 C 8.042932 7.454784 2.477650 9.341643 8.830639 28 C 10.285213 10.053368 3.777619 11.642493 11.436584 29 C 9.358350 8.612877 3.757656 10.637008 9.974715 30 C 10.404404 9.850945 4.267310 11.723174 11.226546 31 C 11.743567 11.059593 5.696226 13.045584 12.422515 32 H 2.754756 3.846877 4.315884 3.985662 4.819146 33 H 4.122966 4.469652 3.596019 5.447349 5.720116 34 H 2.911700 4.166776 4.690811 4.193668 5.162767 35 H 4.562696 3.810179 4.071620 5.585350 4.972102 36 H 3.379822 2.976935 5.339479 4.165379 3.831244 37 H 4.564295 4.609381 4.327019 5.531769 5.566469 38 H 3.982917 2.873763 4.853450 5.031551 4.185704 39 H 3.354199 1.084388 6.521954 3.870217 2.150116 40 H 2.154430 3.869676 8.645601 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333536 4.594442 7.091797 3.969006 5.093692 43 H 7.559926 8.276310 2.219058 8.913460 9.544025 44 H 5.473017 4.615205 7.990429 5.948507 5.148996 45 H 9.241398 9.482837 2.741000 10.613372 10.831664 46 H 7.261862 6.480073 2.663699 8.514853 7.844604 47 H 11.227889 11.091449 4.656133 12.594749 12.473850 48 H 9.684567 8.681317 4.627465 10.905071 10.006241 21 22 23 24 25 21 C 0.000000 22 C 6.842838 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839983 2.537071 9.741536 0.000000 25 C 2.088525 7.646135 5.229480 7.986521 0.000000 26 C 8.939398 3.032441 11.055537 1.403270 9.159106 27 C 7.953823 3.767317 9.664056 1.403350 7.744080 28 C 9.981799 4.413835 12.143820 2.424843 9.988938 29 C 9.106445 4.950759 10.886211 2.425339 8.704260 30 C 10.060150 5.213950 12.070572 2.799763 9.784981 31 C 11.293132 6.619203 13.329903 4.228707 10.867713 32 H 4.795487 4.234895 4.849377 5.688826 5.923085 33 H 3.249923 3.770150 6.103264 4.606542 3.888859 34 H 2.647203 4.478351 5.146708 5.954906 4.132123 35 H 6.301331 4.867799 5.729043 4.859763 6.449890 36 H 5.962635 5.803598 4.329448 6.373684 6.413097 37 H 6.875155 4.699961 5.951094 5.374566 7.496041 38 H 3.674280 5.579254 5.081113 5.526008 3.134634 39 H 4.565078 7.204160 3.375933 7.306898 4.120058 40 H 4.623815 8.522394 2.163736 9.958534 5.918726 41 H 5.530773 9.387012 2.146142 9.745126 5.218662 42 H 1.080783 6.907159 4.801266 8.224964 3.148450 43 H 7.572777 1.081137 9.801651 2.946189 8.439568 44 H 3.133656 8.477948 5.777588 8.568416 1.081138 45 H 9.124877 2.741990 11.319682 2.164045 9.569423 46 H 7.291795 4.025872 8.741358 2.147403 6.972317 47 H 10.867600 5.080312 13.144907 3.409922 10.934144 48 H 9.404355 5.892111 11.020778 3.410621 8.771607 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811455 6.131354 8.076829 7.509693 8.385239 33 H 5.713141 4.874027 6.801791 6.111543 6.975794 34 H 7.000941 6.394965 8.217645 7.706358 8.531636 35 H 6.181471 4.657345 7.119071 5.837612 6.974670 36 H 7.658885 6.337282 8.712393 7.570743 8.677049 37 H 6.512633 5.579522 7.609811 6.823973 7.748766 38 H 6.866773 5.143720 7.709736 6.217170 7.430242 39 H 8.701438 6.875656 9.571649 7.939877 9.236347 40 H 11.143487 10.181258 12.367787 11.504593 12.536641 41 H 11.132115 9.361618 12.046494 10.424089 11.727616 42 H 9.259553 8.500332 10.384432 9.711344 10.592608 43 H 2.930685 4.310053 4.262440 5.311577 5.294263 44 H 9.743549 8.175446 10.464906 9.016602 10.134620 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289203 3.308206 0.000000 34 H 9.893617 2.581751 1.778910 0.000000 35 H 8.214408 3.061767 4.276265 4.721825 0.000000 36 H 9.952013 2.503468 4.739551 4.525263 1.775950 37 H 9.055395 2.485877 4.903290 4.856034 1.774447 38 H 8.593763 4.033015 2.558945 3.472683 3.479184 39 H 10.375974 4.297632 4.507112 4.625217 3.482582 40 H 13.885989 4.520494 6.126591 4.666470 6.468025 41 H 12.858017 5.795959 6.572172 6.167062 5.527144 42 H 11.873735 4.722310 3.645271 2.546039 6.707203 43 H 6.628724 5.174051 4.587246 5.244094 5.930403 44 H 11.122575 6.856451 4.778224 5.183673 7.046411 45 H 4.583721 6.844854 5.933895 7.029167 6.640095 46 H 4.599549 5.557028 4.369483 5.879702 3.815375 47 H 2.672353 8.959031 7.700916 9.066296 8.134732 48 H 2.673254 8.037758 6.593837 8.230538 6.064133 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111691 4.656195 2.404072 0.000000 40 H 4.982634 6.195483 6.007733 4.953965 0.000000 41 H 4.493343 6.263689 4.740442 2.502963 4.302240 42 H 6.196788 7.013695 4.498564 5.231611 4.217646 43 H 6.850058 5.677422 6.556466 8.259277 9.366139 44 H 7.088531 8.242254 3.653996 4.478604 6.709394 45 H 7.967781 6.712139 7.406413 9.221612 11.201793 46 H 5.509711 4.980387 4.217276 5.846300 9.405235 47 H 9.697583 8.517971 8.747398 10.634811 13.283761 48 H 7.818280 7.244981 6.297554 7.902995 11.829250 41 42 43 44 45 41 H 0.000000 42 H 5.997208 0.000000 43 H 10.429833 7.571167 0.000000 44 H 5.425299 4.165325 9.273955 0.000000 45 H 11.588879 9.324068 2.286478 10.236189 0.000000 46 H 8.331313 7.901372 4.774296 7.375356 4.297798 47 H 13.104162 11.225599 4.721099 11.419160 2.461024 48 H 10.349518 10.099091 6.331086 8.962908 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865467 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2639984835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2096938416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3145 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2569 212. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000816 -0.000001337 -0.000001009 2 9 0.000000544 -0.000000764 0.000000706 3 9 -0.000000484 0.000000912 0.000001782 4 8 -0.000000379 0.000000618 0.000000375 5 7 0.000000200 -0.000000248 0.000001638 6 7 0.000000073 -0.000000204 -0.000001012 7 7 0.000000052 0.000000266 0.000001931 8 7 0.000000218 -0.000000211 0.000003034 9 7 -0.000000544 0.000000535 -0.000002220 10 6 -0.000000036 0.000000098 0.000000399 11 6 0.000000043 -0.000000140 -0.000000501 12 6 0.000000388 -0.000000495 0.000000846 13 6 -0.000000160 0.000000302 0.000000751 14 6 -0.000000351 0.000000459 -0.000000964 15 6 0.000000241 -0.000000446 -0.000000800 16 6 0.000000131 -0.000000107 0.000000817 17 6 -0.000000552 0.000000957 0.000001008 18 6 0.000000368 -0.000000637 -0.000001281 19 6 0.000000027 0.000000063 0.000001237 20 6 -0.000000649 0.000001171 0.000001338 21 6 0.000000537 -0.000000617 0.000002262 22 6 0.000000700 -0.000001220 -0.000001316 23 6 -0.000000387 0.000000710 0.000001462 24 6 0.000000201 -0.000000371 -0.000001489 25 6 0.000000116 0.000000160 0.000002526 26 6 0.000000251 -0.000000769 -0.000001912 27 6 -0.000000303 0.000000214 -0.000001205 28 6 0.000000178 -0.000000591 -0.000001896 29 6 -0.000000568 0.000000497 -0.000001564 30 6 -0.000000276 0.000000097 -0.000001887 31 6 -0.000000080 0.000000461 -0.000002204 32 1 0.000000285 -0.000000489 -0.000000458 33 1 0.000000402 -0.000000573 0.000000635 34 1 0.000000655 -0.000000932 0.000000757 35 1 -0.000000585 0.000000787 -0.000000963 36 1 -0.000000486 0.000000694 -0.000000698 37 1 -0.000000280 0.000000282 -0.000001546 38 1 -0.000000331 0.000000630 0.000000929 39 1 -0.000000790 0.000001289 0.000000913 40 1 0.000000273 -0.000000283 0.000001314 41 1 -0.000000999 0.000001671 0.000001522 42 1 0.000000772 -0.000000956 0.000002141 43 1 0.000000987 -0.000001671 -0.000001571 44 1 -0.000000241 0.000000679 0.000003011 45 1 0.000000699 -0.000001232 -0.000002124 46 1 -0.000000411 0.000000554 -0.000000970 47 1 0.000000444 -0.000000811 -0.000002419 48 1 -0.000000709 0.000000997 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003034 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000037 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 16 17 18 37 DE= -8.46D-11 DEPred=-4.06D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00259 0.00363 0.00403 0.00581 Eigenvalues --- 0.00757 0.01017 0.01318 0.01413 0.01516 Eigenvalues --- 0.01812 0.01882 0.01904 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02143 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02199 0.02208 0.02222 Eigenvalues --- 0.02242 0.02247 0.02255 0.02268 0.02288 Eigenvalues --- 0.02444 0.02491 0.02515 0.02806 0.04026 Eigenvalues --- 0.04864 0.05169 0.05270 0.05633 0.05675 Eigenvalues --- 0.05690 0.05814 0.06333 0.06649 0.06775 Eigenvalues --- 0.07889 0.08135 0.08440 0.09168 0.12718 Eigenvalues --- 0.14557 0.15384 0.15861 0.15943 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16011 0.16018 Eigenvalues --- 0.16056 0.16098 0.16243 0.16481 0.17054 Eigenvalues --- 0.17394 0.19567 0.20594 0.21881 0.22192 Eigenvalues --- 0.22659 0.22780 0.23327 0.23942 0.24030 Eigenvalues --- 0.24614 0.24650 0.24878 0.24993 0.24995 Eigenvalues --- 0.25275 0.25528 0.25878 0.26468 0.27521 Eigenvalues --- 0.27970 0.28885 0.29837 0.31391 0.32070 Eigenvalues --- 0.32718 0.33745 0.34223 0.34449 0.34460 Eigenvalues --- 0.34531 0.34610 0.34883 0.35289 0.35344 Eigenvalues --- 0.35363 0.35409 0.35469 0.35523 0.35552 Eigenvalues --- 0.35616 0.35896 0.35924 0.36064 0.36643 Eigenvalues --- 0.36898 0.41298 0.41957 0.42362 0.42822 Eigenvalues --- 0.43277 0.44793 0.45034 0.45342 0.46128 Eigenvalues --- 0.46518 0.46724 0.47231 0.47484 0.47693 Eigenvalues --- 0.48872 0.49175 0.49596 0.50003 0.52185 Eigenvalues --- 0.52740 0.53865 0.55258 0.56420 0.60628 Eigenvalues --- 0.64823 0.66305 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.26628387D-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: 0.66364 0.33636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 -0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 0.00000 2.92851 R18 2.89458 0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R30 2.63021 0.00000 -0.00000 0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 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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=-9.197509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648147 2.625175 2 9 0 -3.559701 -0.992440 1.760081 3 9 0 -6.957350 -0.900084 -1.465863 4 8 0 -0.770164 0.264015 -1.213821 5 7 0 -2.124571 1.985147 0.756985 6 7 0 1.552759 -1.074001 0.258683 7 7 0 -1.844992 2.693617 -0.358439 8 7 0 -3.712081 3.486052 0.628973 9 7 0 8.602608 0.953094 -1.736102 10 6 0 -1.495269 -0.220703 -0.108238 11 6 0 -0.875455 -1.589141 0.299732 12 6 0 -1.368596 0.791864 1.058055 13 6 0 -2.971495 -0.418788 -0.465683 14 6 0 -0.802943 -2.541030 -0.895495 15 6 0 0.485726 -1.415517 0.911820 16 6 0 -3.933511 -0.789593 0.474196 17 6 0 -3.419590 -0.220208 -1.772640 18 6 0 2.651076 -0.970521 1.080286 19 6 0 -5.275005 -0.957524 0.170298 20 6 0 -4.755517 -0.378291 -2.129784 21 6 0 -3.245046 2.459654 1.321394 22 6 0 2.405817 -1.244593 2.403389 23 6 0 -5.663417 -0.744455 -1.145958 24 6 0 3.937309 -0.573021 0.495445 25 6 0 -2.825510 3.582298 -0.389043 26 6 0 5.135058 -0.651123 1.222401 27 6 0 3.973716 -0.098982 -0.824916 28 6 0 6.336396 -0.258300 0.654184 29 6 0 5.169974 0.295030 -1.404370 30 6 0 6.359058 0.218699 -0.665153 31 6 0 7.595671 0.623344 -1.255858 32 1 0 -1.536788 -2.013754 1.062272 33 1 0 -0.316027 1.058774 1.178613 34 1 0 -1.745624 0.384598 1.994863 35 1 0 -0.130028 -2.139117 -1.654294 36 1 0 -1.793298 -2.675571 -1.338468 37 1 0 -0.428766 -3.517744 -0.577816 38 1 0 -0.977627 1.215342 -1.288363 39 1 0 -2.687361 0.059932 -2.521813 40 1 0 -5.989043 -1.241756 0.934525 41 1 0 -5.094184 -0.222213 -3.148248 42 1 0 -3.669198 2.037153 2.221216 43 1 0 3.088555 -1.220866 3.241341 44 1 0 -2.892477 4.325231 -1.171620 45 1 0 5.134681 -1.033596 2.238220 46 1 0 3.046459 -0.042838 -1.385149 47 1 0 7.259812 -0.322895 1.220692 48 1 0 5.191938 0.663788 -2.424923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449754 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552171 4.266649 6.300787 0.000000 5 N 4.998643 3.454247 6.051558 2.946318 0.000000 6 N 2.562297 5.328987 8.684829 3.058517 4.809308 7 N 5.875034 4.584253 6.346439 2.791039 1.350654 8 N 7.092612 4.621636 5.844509 4.736274 2.188445 9 N 9.346789 12.803522 15.672255 9.412569 11.061329 10 C 3.817804 2.889304 5.669129 1.408206 2.451613 11 C 2.841049 3.113495 6.370367 2.395020 3.813778 12 C 3.594690 2.911619 6.361369 2.407939 1.444322 13 C 4.995607 2.372570 4.137517 2.423177 2.826853 14 C 3.952400 4.129156 6.394899 2.823240 4.996365 15 C 1.750012 4.155000 7.830608 2.986040 4.289771 16 C 5.229889 1.354393 3.594390 3.737145 3.324366 17 C 6.229938 3.618852 3.615534 2.750675 3.597175 18 C 2.537444 6.247908 9.940306 4.300219 5.625593 19 C 6.547655 2.338995 2.347468 4.868423 4.350718 20 C 7.388827 4.115605 2.358203 4.139395 4.565211 21 C 5.880406 3.494054 5.730431 4.168116 1.341335 22 C 1.713244 6.005401 10.136996 5.044499 5.802266 23 C 7.499473 3.596134 1.341947 4.996553 4.857504 24 C 3.976784 7.614485 11.074624 5.077649 6.584757 25 C 7.019083 5.107446 6.190589 3.989450 2.087004 26 C 4.705458 8.718052 12.390120 6.453239 7.737490 27 C 4.965803 8.014540 10.979106 4.773616 6.635895 28 C 6.079603 9.984724 13.477023 7.366508 8.753947 29 C 6.284880 9.374356 12.186224 5.943274 7.793480 30 C 6.760912 10.282529 13.387290 7.150447 8.781502 31 C 8.185868 11.668290 14.634048 8.373654 10.019439 32 H 2.798473 2.371118 6.083931 3.310067 4.053381 33 H 3.250904 3.881624 7.411986 2.561566 2.075275 34 H 3.284136 2.289593 6.386636 3.355848 2.058567 35 H 4.397644 4.973478 6.941400 2.525636 5.177067 36 H 4.823176 3.943870 5.462235 3.115045 5.120835 37 H 3.893238 4.652492 7.089653 3.850034 5.910944 38 H 5.149707 4.564474 6.345362 0.976535 2.468102 39 H 6.423637 4.494784 4.502162 2.329837 3.843657 40 H 6.965191 2.577868 2.610789 5.841185 5.037714 41 H 8.341814 5.199959 2.600252 4.761888 5.379766 42 H 5.772660 3.066443 5.747509 4.831967 2.128979 43 H 2.450475 6.815102 11.098688 6.078080 6.605091 44 H 7.962756 6.108820 6.626740 4.582518 3.128129 45 H 4.438875 8.707617 12.647342 6.961866 8.000226 46 H 4.889547 7.378046 10.040795 3.832769 5.953235 47 H 6.784793 10.853621 14.480276 8.411410 9.675160 48 H 7.108409 9.841165 12.287012 6.096986 8.087140 6 7 8 9 10 6 N 0.000000 7 N 5.110821 0.000000 8 N 6.974936 2.255872 0.000000 9 N 7.601885 10.680811 12.793007 0.000000 10 C 3.186412 2.945874 4.381526 10.295381 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557353 2.418693 3.596482 10.356554 1.549703 13 C 4.628486 3.311733 4.122440 11.724158 1.531746 14 C 3.005601 5.364311 6.863876 10.068760 2.546174 15 C 1.296835 4.891910 6.459641 8.860337 2.528328 16 C 5.497862 4.145835 4.284171 12.848216 2.570581 17 C 5.438703 3.601348 4.426021 12.079372 2.544257 18 C 1.375514 5.975823 7.781676 6.859524 4.378012 19 C 6.829330 5.037399 4.732703 14.137644 3.860945 20 C 6.781087 4.587532 4.861342 13.430082 3.839362 21 C 6.052686 2.199257 1.323277 12.328217 3.505693 22 C 2.314428 6.419235 7.934497 7.769520 4.751326 23 C 7.358995 5.198163 4.985507 14.378783 4.327197 24 C 2.448084 6.695898 8.660663 5.392016 5.477360 25 C 6.424166 1.323671 1.353376 11.803778 4.038714 26 C 3.733690 7.899838 9.784694 4.832200 6.776216 27 C 2.825930 6.470979 8.604518 4.833608 5.517086 28 C 4.868775 8.756388 10.723465 3.509510 7.868779 29 C 4.210016 7.487118 9.654429 3.510851 6.809655 30 C 5.062119 8.574714 10.666686 2.592255 7.886297 31 C 6.456903 9.706570 11.815792 1.163311 9.201883 32 H 3.327791 4.926739 5.930220 10.928881 2.141693 33 H 2.981168 2.715322 4.210340 9.383432 2.164176 34 H 4.002644 3.298404 3.918115 11.014953 2.202749 35 H 2.761472 5.289203 7.048896 9.264308 2.816822 36 H 4.038814 5.458142 6.746713 11.018176 2.762003 37 H 3.255465 6.374546 7.828771 10.143754 3.496915 38 H 3.746638 1.949969 4.038507 9.594277 1.929475 39 H 5.195727 3.510851 4.766110 11.352466 2.706507 40 H 7.573882 5.859359 5.256433 14.995530 4.724819 41 H 7.517618 5.180961 5.470725 13.819466 4.711035 42 H 6.387461 3.226964 2.153227 12.939582 3.905156 43 H 3.358048 7.254066 8.673419 7.739886 5.764673 44 H 7.138459 2.102535 2.148978 11.992786 4.873242 45 H 4.092721 8.327700 10.063901 5.636372 7.079753 46 H 2.448799 5.698123 7.885912 5.655603 4.721168 47 H 5.836100 9.720620 11.629301 3.489109 8.855955 48 H 4.844097 7.609792 9.827156 3.491539 7.132187 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064517 0.000000 15 C 1.502534 2.886594 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839796 4.484746 17 C 3.555464 3.639190 1.395836 3.605889 4.887390 18 C 3.664474 4.389106 5.857280 4.277903 2.217012 19 C 4.446542 4.371328 2.449668 4.862381 5.826289 20 C 4.735356 4.796126 2.440002 4.671590 6.147994 21 C 4.801197 2.524270 3.399103 5.990435 5.394753 22 C 3.912906 4.494805 6.150530 4.781165 2.437364 23 C 5.072287 5.065910 2.795582 5.187930 6.518952 24 C 4.922753 5.507456 6.977043 5.317685 3.577233 25 C 5.569642 3.464566 4.004482 6.468571 6.134711 26 C 6.152841 6.663838 8.283707 6.581572 4.721975 27 C 5.196139 5.734063 6.961844 5.365170 4.112856 28 C 7.342177 7.786710 9.376390 7.653922 5.969578 29 C 6.557535 7.004518 8.226431 6.631586 5.498443 30 C 7.519140 7.938173 9.354431 7.678765 6.297105 31 C 8.892409 9.259626 10.647789 8.982197 7.707600 32 H 1.095045 2.810658 2.633809 2.156247 2.114494 33 H 2.845495 1.092554 3.455199 4.183013 2.614594 34 H 2.743412 1.088863 2.863996 4.219256 3.064689 35 H 2.162488 4.181093 3.527926 1.090928 2.736364 36 H 2.169439 4.236366 2.691276 1.093220 3.441727 37 H 2.165441 4.704474 4.010184 1.093115 2.733984 38 H 3.224533 2.416169 2.706047 3.780898 3.728757 39 H 3.736785 3.884627 2.130158 3.600130 4.902577 40 H 5.164535 5.049694 3.426873 5.650904 6.477141 41 H 5.617361 5.709759 3.426457 5.372760 7.003108 42 H 4.964586 2.862946 3.706463 6.236110 5.558673 43 H 4.949955 5.355746 7.149095 5.830953 3.498468 44 H 6.419739 4.447285 4.796906 7.182474 6.979195 45 H 6.339408 6.856946 8.567331 6.880982 4.849534 46 H 4.539965 5.114556 6.099387 4.615043 3.703736 47 H 8.284570 8.701641 10.369797 8.625914 6.868585 48 H 7.022299 7.428872 8.464763 6.967683 6.132356 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614897 6.749455 0.000000 19 C 1.385699 2.785894 7.978158 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427730 4.096971 6.825576 4.137978 4.716576 22 C 6.641980 7.240439 1.373270 8.004008 8.519675 23 C 2.370551 2.387954 8.610346 1.388810 1.387901 24 C 7.873828 7.706663 1.467802 9.226067 9.082675 25 C 4.591980 4.089783 7.271869 5.188726 4.737233 26 C 9.100435 9.074027 2.508462 10.467580 10.446773 27 C 8.042939 7.454787 2.477650 9.341648 8.830640 28 C 10.285215 10.053367 3.777619 11.642496 11.436583 29 C 9.358357 8.612880 3.757656 10.637014 9.974716 30 C 10.404410 9.850945 4.267310 11.723178 11.226546 31 C 11.743573 11.059595 5.696227 13.045589 12.422515 32 H 2.754757 3.846879 4.315885 3.985663 4.819148 33 H 4.122966 4.469652 3.596026 5.447350 5.720115 34 H 2.911701 4.166777 4.690817 4.193670 5.162768 35 H 4.562693 3.810176 4.071619 5.585346 4.972098 36 H 3.379818 2.976934 5.339478 4.165374 3.831242 37 H 4.564294 4.609380 4.327016 5.531767 5.566467 38 H 3.982917 2.873763 4.853450 5.031550 4.185703 39 H 3.354199 1.084388 6.521952 3.870217 2.150116 40 H 2.154430 3.869676 8.645604 1.083827 3.414257 41 H 3.845930 2.167157 8.856044 3.403839 1.084584 42 H 3.333532 4.594439 7.091804 3.969002 5.093689 43 H 7.559927 8.276308 2.219059 8.913461 9.544024 44 H 5.473014 4.615202 7.990434 5.948503 5.148992 45 H 9.241397 9.482835 2.741001 10.613372 10.831663 46 H 7.261872 6.480077 2.663699 8.514860 7.844606 47 H 11.227891 11.091447 4.656134 12.594750 12.473848 48 H 9.684576 8.681321 4.627466 10.905078 10.006243 21 22 23 24 25 21 C 0.000000 22 C 6.842837 0.000000 23 C 4.711970 8.829527 0.000000 24 C 7.839997 2.537071 9.741537 0.000000 25 C 2.088525 7.646133 5.229477 7.986534 0.000000 26 C 8.939400 3.032441 11.055537 1.403270 9.159107 27 C 7.953854 3.767318 9.664058 1.403350 7.744113 28 C 9.981807 4.413835 12.143820 2.424843 9.988946 29 C 9.106478 4.950761 10.886214 2.425339 8.704297 30 C 10.060172 5.213951 12.070573 2.799763 9.785005 31 C 11.293158 6.619204 13.329905 4.228707 10.867741 32 H 4.795485 4.234895 4.849378 5.688826 5.923084 33 H 3.249924 3.770148 6.103264 4.606555 3.888859 34 H 2.647203 4.478351 5.146710 5.954916 4.132123 35 H 6.301330 4.867800 5.729039 4.859760 6.449890 36 H 5.962631 5.803599 4.329444 6.373682 6.413095 37 H 6.875153 4.699964 5.951092 5.374560 7.496040 38 H 3.674280 5.579249 5.081113 5.526013 3.134634 39 H 4.565076 7.204156 3.375933 7.306896 4.120056 40 H 4.623811 8.522397 2.163736 9.958538 5.918722 41 H 5.530771 9.387010 2.146142 9.745124 5.218659 42 H 1.080783 6.907160 4.801262 8.224978 3.148450 43 H 7.572776 1.081137 9.801651 2.946190 8.439564 44 H 3.133656 8.477945 5.777584 8.568428 1.081138 45 H 9.124867 2.741988 11.319681 2.164045 9.569411 46 H 7.291836 4.025874 8.741362 2.147403 6.972364 47 H 10.867601 5.080311 13.144907 3.409922 10.934143 48 H 9.404399 5.892113 11.020781 3.410621 8.771657 26 27 28 29 30 26 C 0.000000 27 C 2.417660 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411976 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811456 6.131352 8.076830 7.509691 8.385238 33 H 5.713142 4.874056 6.801797 6.111572 6.975813 34 H 7.000943 6.394986 8.217651 7.706380 8.531651 35 H 6.181474 4.657331 7.119072 5.837598 6.974664 36 H 7.658888 6.337270 8.712393 7.570731 8.677043 37 H 6.512636 5.579501 7.609810 6.823952 7.748754 38 H 6.866771 5.143737 7.709737 6.217188 7.430251 39 H 8.701435 6.875657 9.571647 7.939878 9.236346 40 H 11.143489 10.181264 12.367790 11.504599 12.536646 41 H 11.132113 9.361617 12.046491 10.424087 11.727614 42 H 9.259557 8.500361 10.384441 9.711376 10.592631 43 H 2.930683 4.310056 4.262439 5.311580 5.294265 44 H 9.743549 8.175480 10.464913 9.016640 10.134644 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289223 3.308205 0.000000 34 H 9.893633 2.581750 1.778910 0.000000 35 H 8.214400 3.061767 4.276267 4.721825 0.000000 36 H 9.952006 2.503467 4.739552 4.525262 1.775950 37 H 9.055382 2.485877 4.903291 4.856034 1.774447 38 H 8.593775 4.033015 2.558945 3.472683 3.479185 39 H 10.375974 4.297634 4.507112 4.625218 3.482579 40 H 13.885995 4.520496 6.126592 4.666471 6.468022 41 H 12.858015 5.795961 6.572171 6.167063 5.527140 42 H 11.873760 4.722306 3.645271 2.546038 6.707201 43 H 6.628726 5.174051 4.587242 5.244093 5.930405 44 H 11.122604 6.856449 4.778224 5.183673 7.046410 45 H 4.583721 6.844857 5.933886 7.029160 6.640105 46 H 4.599549 5.557025 4.369524 5.879731 3.815350 47 H 2.672353 8.959032 7.700917 9.066298 8.134736 48 H 2.673254 8.037755 6.593873 8.230566 6.064113 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975806 4.817492 0.000000 39 H 3.111692 4.656194 2.404072 0.000000 40 H 4.982629 6.195481 6.007733 4.953965 0.000000 41 H 4.493341 6.263687 4.740441 2.502963 4.302240 42 H 6.196783 7.013692 4.498564 5.231609 4.217642 43 H 6.850059 5.677424 6.556460 8.259273 9.366142 44 H 7.088530 8.242253 3.653996 4.478602 6.709390 45 H 7.967790 6.712152 7.406404 9.221608 11.201795 46 H 5.509693 4.980356 4.217304 5.846303 9.405243 47 H 9.697586 8.517976 8.747396 10.634808 13.283763 48 H 7.818263 7.244952 6.297580 7.902998 11.829257 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429831 7.571167 0.000000 44 H 5.425295 4.165325 9.273951 0.000000 45 H 11.588877 9.324059 2.286473 10.236176 0.000000 46 H 8.331312 7.901410 4.774299 7.375404 4.297798 47 H 13.104159 11.225602 4.721097 11.419159 2.461023 48 H 10.349517 10.099132 6.331090 8.962962 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865470 0.0629593 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2637970864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2094924345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2407 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3059 365. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000740 -0.000001314 -0.000001013 2 9 0.000000524 -0.000000749 0.000000629 3 9 -0.000000526 0.000000908 0.000001774 4 8 -0.000000389 0.000000585 0.000000307 5 7 0.000000363 -0.000000393 0.000001639 6 7 0.000000046 -0.000000200 -0.000000909 7 7 -0.000000025 0.000000188 0.000001907 8 7 0.000000360 -0.000000098 0.000002710 9 7 -0.000000475 0.000000578 -0.000002245 10 6 -0.000000015 0.000000060 0.000000505 11 6 0.000000097 -0.000000102 -0.000000447 12 6 0.000000367 -0.000000437 0.000000799 13 6 -0.000000116 0.000000318 0.000000730 14 6 -0.000000355 0.000000429 -0.000000950 15 6 0.000000277 -0.000000473 -0.000000861 16 6 0.000000151 -0.000000151 0.000001025 17 6 -0.000000617 0.000000966 0.000000927 18 6 0.000000292 -0.000000619 -0.000001304 19 6 -0.000000030 0.000000075 0.000001173 20 6 -0.000000736 0.000001145 0.000001373 21 6 0.000000577 -0.000000571 0.000002222 22 6 0.000000759 -0.000001260 -0.000001359 23 6 -0.000000244 0.000000747 0.000001430 24 6 0.000000101 -0.000000384 -0.000001522 25 6 -0.000000115 0.000000278 0.000002790 26 6 0.000000487 -0.000000755 -0.000001928 27 6 -0.000000247 0.000000296 -0.000001332 28 6 0.000000219 -0.000000502 -0.000002211 29 6 -0.000000318 0.000000505 -0.000001380 30 6 -0.000000138 0.000000123 -0.000001881 31 6 -0.000000576 0.000000289 -0.000001989 32 1 0.000000281 -0.000000487 -0.000000472 33 1 0.000000400 -0.000000565 0.000000639 34 1 0.000000632 -0.000000954 0.000000756 35 1 -0.000000569 0.000000798 -0.000000979 36 1 -0.000000506 0.000000689 -0.000000707 37 1 -0.000000280 0.000000285 -0.000001550 38 1 -0.000000327 0.000000666 0.000000931 39 1 -0.000000755 0.000001288 0.000000911 40 1 0.000000283 -0.000000282 0.000001331 41 1 -0.000000986 0.000001668 0.000001538 42 1 0.000000732 -0.000000979 0.000002224 43 1 0.000001025 -0.000001669 -0.000001537 44 1 -0.000000217 0.000000609 0.000003058 45 1 0.000000675 -0.000001286 -0.000002084 46 1 -0.000000423 0.000000575 -0.000000950 47 1 0.000000350 -0.000000846 -0.000002441 48 1 -0.000000755 0.000001010 -0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001025 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 0.000000035 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 16 17 18 38 DE= 7.73D-12 DEPred=-9.20D-12 R=-8.41D-01 Trust test=-8.41D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00115 0.00275 0.00353 0.00386 0.00572 Eigenvalues --- 0.00761 0.01012 0.01252 0.01412 0.01516 Eigenvalues --- 0.01813 0.01884 0.01895 0.02048 0.02059 Eigenvalues --- 0.02122 0.02130 0.02147 0.02166 0.02170 Eigenvalues --- 0.02181 0.02197 0.02199 0.02209 0.02222 Eigenvalues --- 0.02242 0.02246 0.02256 0.02265 0.02284 Eigenvalues --- 0.02443 0.02491 0.02514 0.02802 0.04020 Eigenvalues --- 0.04863 0.05140 0.05261 0.05624 0.05674 Eigenvalues --- 0.05690 0.05803 0.06279 0.06625 0.06769 Eigenvalues --- 0.07862 0.08092 0.08408 0.09165 0.12705 Eigenvalues --- 0.14457 0.15279 0.15768 0.15940 0.15995 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16011 Eigenvalues --- 0.16061 0.16099 0.16247 0.16471 0.17055 Eigenvalues --- 0.17337 0.19591 0.20636 0.21800 0.22175 Eigenvalues --- 0.22623 0.22765 0.23287 0.23905 0.24030 Eigenvalues --- 0.24564 0.24646 0.24877 0.24989 0.24993 Eigenvalues --- 0.25279 0.25539 0.25873 0.26415 0.27495 Eigenvalues --- 0.27973 0.28858 0.29834 0.31394 0.32050 Eigenvalues --- 0.32702 0.33713 0.34233 0.34441 0.34457 Eigenvalues --- 0.34493 0.34613 0.34887 0.35222 0.35343 Eigenvalues --- 0.35368 0.35401 0.35472 0.35525 0.35551 Eigenvalues --- 0.35618 0.35895 0.35937 0.36053 0.36607 Eigenvalues --- 0.36941 0.41192 0.41782 0.42333 0.42808 Eigenvalues --- 0.43324 0.44722 0.45075 0.45337 0.46152 Eigenvalues --- 0.46526 0.46552 0.47244 0.47478 0.47652 Eigenvalues --- 0.48732 0.49180 0.49614 0.49950 0.52166 Eigenvalues --- 0.52733 0.53819 0.55223 0.56459 0.60539 Eigenvalues --- 0.64725 0.66213 1.26129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.91540615D-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: 0.48835 0.51165 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 0.00000 2.89068 R20 2.83938 -0.00000 -0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 -0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 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0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D80 -3.13599 0.00000 -0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D82 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D83 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 -0.00000 -0.00000 0.00000 0.00000 0.00330 D86 -3.12562 0.00000 0.00000 0.00000 0.00000 -3.12562 D87 3.12968 -0.00000 -0.00000 0.00000 -0.00000 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D89 -2.96259 0.00000 0.00001 0.00000 0.00001 -2.96258 D90 0.18142 0.00000 0.00001 0.00000 0.00001 0.18142 D91 0.19477 0.00000 0.00001 0.00000 0.00001 0.19478 D92 -2.94441 0.00000 0.00001 0.00000 0.00001 -2.94440 D93 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D95 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D97 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 -0.00000 0.00000 0.00000 3.13933 D101 -3.13076 0.00000 0.00000 -0.00000 0.00000 -3.13076 D102 0.02423 0.00000 0.00000 0.00000 0.00000 0.02423 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00000 0.00000 0.00000 -3.11977 D105 3.13242 -0.00000 -0.00000 0.00000 -0.00000 3.13242 D106 -0.00570 -0.00000 -0.00000 0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12405 0.00000 -0.00000 -0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 -0.00000 -0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D119 3.13366 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.397649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648151 2.625175 2 9 0 -3.559700 -0.992439 1.760083 3 9 0 -6.957351 -0.900082 -1.465859 4 8 0 -0.770164 0.264010 -1.213824 5 7 0 -2.124568 1.985147 0.756980 6 7 0 1.552758 -1.074002 0.258684 7 7 0 -1.844987 2.693615 -0.358445 8 7 0 -3.712074 3.486055 0.628965 9 7 0 8.602605 0.953105 -1.736098 10 6 0 -1.495269 -0.220706 -0.108239 11 6 0 -0.875456 -1.589143 0.299734 12 6 0 -1.368594 0.791863 1.058053 13 6 0 -2.971495 -0.418789 -0.465683 14 6 0 -0.802945 -2.541034 -0.895493 15 6 0 0.485726 -1.415519 0.911820 16 6 0 -3.933511 -0.789592 0.474197 17 6 0 -3.419591 -0.220211 -1.772639 18 6 0 2.651075 -0.970523 1.080286 19 6 0 -5.275006 -0.957522 0.170301 20 6 0 -4.755519 -0.378293 -2.129782 21 6 0 -3.245041 2.459658 1.321389 22 6 0 2.405817 -1.244597 2.403390 23 6 0 -5.663418 -0.744454 -1.145955 24 6 0 3.937308 -0.573021 0.495445 25 6 0 -2.825503 3.582298 -0.389051 26 6 0 5.135058 -0.651133 1.222397 27 6 0 3.973712 -0.098970 -0.824911 28 6 0 6.336396 -0.258307 0.654182 29 6 0 5.169970 0.295045 -1.404364 30 6 0 6.359055 0.218705 -0.665151 31 6 0 7.595668 0.623353 -1.255855 32 1 0 -1.536789 -2.013755 1.062274 33 1 0 -0.316025 1.058772 1.178610 34 1 0 -1.745623 0.384600 1.994860 35 1 0 -0.130029 -2.139123 -1.654292 36 1 0 -1.793300 -2.675575 -1.338465 37 1 0 -0.428768 -3.517748 -0.577812 38 1 0 -0.977625 1.215337 -1.288366 39 1 0 -2.687363 0.059928 -2.521813 40 1 0 -5.989043 -1.241753 0.934529 41 1 0 -5.094187 -0.222215 -3.148246 42 1 0 -3.669194 2.037159 2.221211 43 1 0 3.088555 -1.220870 3.241341 44 1 0 -2.892468 4.325229 -1.171629 45 1 0 5.134683 -1.033616 2.238212 46 1 0 3.046454 -0.042818 -1.385141 47 1 0 7.259813 -0.322911 1.220687 48 1 0 5.191932 0.663813 -2.424914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552173 4.266649 6.300787 0.000000 5 N 4.998647 3.454249 6.051558 2.946318 0.000000 6 N 2.562297 5.328985 8.684829 3.058516 4.809305 7 N 5.875037 4.584255 6.346440 2.791039 1.350654 8 N 7.092615 4.621640 5.844511 4.736273 2.188445 9 N 9.346789 12.803518 15.672255 9.412567 11.061319 10 C 3.817806 2.889304 5.669129 1.408206 2.451613 11 C 2.841049 3.113494 6.370367 2.395020 3.813778 12 C 3.594693 2.911619 6.361369 2.407939 1.444322 13 C 4.995607 2.372570 4.137517 2.423177 2.826853 14 C 3.952399 4.129156 6.394901 2.823240 4.996365 15 C 1.750012 4.154999 7.830608 2.986041 4.289771 16 C 5.229889 1.354393 3.594390 3.737145 3.324367 17 C 6.229939 3.618852 3.615534 2.750675 3.597174 18 C 2.537444 6.247906 9.940305 4.300219 5.625591 19 C 6.547655 2.338995 2.347468 4.868423 4.350719 20 C 7.388828 4.115605 2.358203 4.139395 4.565211 21 C 5.880410 3.494057 5.730431 4.168116 1.341335 22 C 1.713244 6.005400 10.136997 5.044500 5.802266 23 C 7.499473 3.596134 1.341947 4.996553 4.857504 24 C 3.976784 7.614483 11.074624 5.077649 6.584752 25 C 7.019086 5.107449 6.190591 3.989449 2.087004 26 C 4.705458 8.718052 12.390120 6.453240 7.737490 27 C 4.965803 8.014536 10.979105 4.773611 6.635883 28 C 6.079603 9.984722 13.477023 7.366509 8.753945 29 C 6.284880 9.374352 12.186223 5.943270 7.793467 30 C 6.760911 10.282526 13.387289 7.150445 8.781494 31 C 8.185868 11.668286 14.634047 8.373652 10.019430 32 H 2.798473 2.371117 6.083931 3.310067 4.053382 33 H 3.250907 3.881624 7.411986 2.561567 2.075275 34 H 3.284140 2.289592 6.386634 3.355848 2.058567 35 H 4.397643 4.973478 6.941402 2.525635 5.177066 36 H 4.823175 3.943870 5.462236 3.115045 5.120835 37 H 3.893236 4.652491 7.089655 3.850034 5.910944 38 H 5.149709 4.564475 6.345363 0.976535 2.468101 39 H 6.423638 4.494784 4.502162 2.329836 3.843656 40 H 6.965191 2.577868 2.610789 5.841185 5.037715 41 H 8.341815 5.199959 2.600252 4.761888 5.379765 42 H 5.772664 3.066447 5.747508 4.831967 2.128979 43 H 2.450476 6.815101 11.098688 6.078081 6.605092 44 H 7.962758 6.108824 6.626743 4.582517 3.128129 45 H 4.438876 8.707618 12.647343 6.961868 8.000231 46 H 4.889546 7.378041 10.040794 3.832762 5.953217 47 H 6.784793 10.853621 14.480276 8.411411 9.675161 48 H 7.108408 9.841160 12.287011 6.096980 8.087121 6 7 8 9 10 6 N 0.000000 7 N 5.110817 0.000000 8 N 6.974933 2.255872 0.000000 9 N 7.601885 10.680799 12.792993 0.000000 10 C 3.186411 2.945874 4.381526 10.295378 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557351 2.418693 3.596482 10.356548 1.549703 13 C 4.628485 3.311734 4.122441 11.724156 1.531746 14 C 3.005602 5.364310 6.863877 10.068763 2.546174 15 C 1.296835 4.891909 6.459641 8.860337 2.528328 16 C 5.497861 4.145837 4.284174 12.848213 2.570581 17 C 5.438703 3.601348 4.426021 12.079371 2.544257 18 C 1.375514 5.975820 7.781674 6.859524 4.378012 19 C 6.829329 5.037401 4.732706 14.137642 3.860945 20 C 6.781087 4.587533 4.861343 13.430081 3.839362 21 C 6.052683 2.199257 1.323277 12.328205 3.505694 22 C 2.314428 6.419235 7.934497 7.769519 4.751327 23 C 7.358995 5.198164 4.985509 14.378782 4.327197 24 C 2.448084 6.695892 8.660657 5.392016 5.477358 25 C 6.424162 1.323671 1.353376 11.803764 4.038714 26 C 3.733689 7.899837 9.784694 4.832200 6.776216 27 C 2.825930 6.470964 8.604503 4.833608 5.517082 28 C 4.868774 8.756385 10.723462 3.509510 7.868778 29 C 4.210016 7.487102 9.654412 3.510851 6.809651 30 C 5.062120 8.574704 10.666676 2.592255 7.886295 31 C 6.456903 9.706559 11.815780 1.163311 9.201880 32 H 3.327791 4.926739 5.930222 10.928881 2.141693 33 H 2.981164 2.715322 4.210340 9.383424 2.164176 34 H 4.002643 3.298404 3.918115 11.014947 2.202748 35 H 2.761473 5.289202 7.048896 9.264311 2.816822 36 H 4.038815 5.458142 6.746715 11.018179 2.762003 37 H 3.255467 6.374546 7.828772 10.143759 3.496915 38 H 3.746635 1.949968 4.038506 9.594271 1.929475 39 H 5.195727 3.510850 4.766109 11.352466 2.706507 40 H 7.573881 5.859361 5.256437 14.995527 4.724819 41 H 7.517618 5.180961 5.470725 13.819466 4.711035 42 H 6.387459 3.226964 2.153227 12.939572 3.905156 43 H 3.358048 7.254067 8.673419 7.739885 5.764673 44 H 7.138454 2.102534 2.148978 11.992771 4.873242 45 H 4.092720 8.327705 10.063907 5.636372 7.079755 46 H 2.448801 5.698102 7.885891 5.655603 4.721162 47 H 5.836100 9.720620 11.629302 3.489109 8.855955 48 H 4.844098 7.609771 9.827133 3.491539 7.132181 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886594 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839797 4.484746 17 C 3.555465 3.639189 1.395836 3.605890 4.887390 18 C 3.664474 4.389105 5.857279 4.277904 2.217011 19 C 4.446542 4.371328 2.449668 4.862381 5.826289 20 C 4.735356 4.796125 2.440002 4.671591 6.147994 21 C 4.801198 2.524270 3.399104 5.990435 5.394753 22 C 3.912906 4.494806 6.150530 4.781164 2.437364 23 C 5.072287 5.065909 2.795582 5.187931 6.518952 24 C 4.922753 5.507453 6.977042 5.317686 3.577233 25 C 5.569642 3.464566 4.004483 6.468571 6.134711 26 C 6.152841 6.663838 8.283707 6.581571 4.721974 27 C 5.196140 5.734054 6.961841 5.365176 4.112856 28 C 7.342177 7.786709 9.376389 7.653922 5.969578 29 C 6.557536 7.004508 8.226428 6.631591 5.498444 30 C 7.519140 7.938168 9.354430 7.678767 6.297105 31 C 8.892409 9.259620 10.647787 8.982200 7.707600 32 H 1.095045 2.810659 2.633809 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183013 2.614593 34 H 2.743412 1.088863 2.863995 4.219256 3.064689 35 H 2.162488 4.181093 3.527927 1.090928 2.736364 36 H 2.169439 4.236366 2.691277 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780898 3.728756 39 H 3.736786 3.884626 2.130158 3.600132 4.902578 40 H 5.164535 5.049693 3.426873 5.650905 6.477140 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706463 6.236111 5.558674 43 H 4.949956 5.355747 7.149095 5.830952 3.498468 44 H 6.419739 4.447285 4.796907 7.182474 6.979194 45 H 6.339407 6.856950 8.567332 6.880977 4.849533 46 H 4.539967 5.114542 6.099382 4.615053 3.703737 47 H 8.284569 8.701642 10.369797 8.625912 6.868584 48 H 7.022301 7.428859 8.464759 6.967691 6.132356 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614896 6.749455 0.000000 19 C 1.385699 2.785894 7.978158 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096971 6.825574 4.137980 4.716576 22 C 6.641979 7.240440 1.373270 8.004008 8.519676 23 C 2.370551 2.387953 8.610346 1.388810 1.387901 24 C 7.873826 7.706663 1.467802 9.226066 9.082675 25 C 4.591982 4.089784 7.271866 5.188729 4.737234 26 C 9.100435 9.074027 2.508462 10.467579 10.446774 27 C 8.042936 7.454785 2.477650 9.341646 8.830639 28 C 10.285214 10.053367 3.777619 11.642495 11.436583 29 C 9.358354 8.612878 3.757656 10.637011 9.974715 30 C 10.404407 9.850945 4.267310 11.723177 11.226545 31 C 11.743571 11.059594 5.696227 13.045587 12.422515 32 H 2.754756 3.846879 4.315885 3.985663 4.819148 33 H 4.122966 4.469652 3.596024 5.447349 5.720115 34 H 2.911700 4.166776 4.690816 4.193668 5.162767 35 H 4.562693 3.810177 4.071619 5.585347 4.972099 36 H 3.379819 2.976935 5.339478 4.165375 3.831244 37 H 4.564294 4.609381 4.327017 5.531767 5.566468 38 H 3.982918 2.873764 4.853449 5.031551 4.185704 39 H 3.354199 1.084388 6.521952 3.870217 2.150116 40 H 2.154430 3.869676 8.645603 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333534 4.594438 7.091803 3.969003 5.093688 43 H 7.559927 8.276309 2.219059 8.913461 9.544025 44 H 5.473017 4.615203 7.990431 5.948506 5.148994 45 H 9.241398 9.482836 2.741001 10.613372 10.831663 46 H 7.261867 6.480075 2.663699 8.514856 7.844605 47 H 11.227890 11.091448 4.656133 12.594750 12.473849 48 H 9.684572 8.681319 4.627466 10.905075 10.006242 21 22 23 24 25 21 C 0.000000 22 C 6.842838 0.000000 23 C 4.711970 8.829527 0.000000 24 C 7.839992 2.537071 9.741536 0.000000 25 C 2.088525 7.646133 5.229479 7.986528 0.000000 26 C 8.939401 3.032441 11.055537 1.403270 9.159107 27 C 7.953841 3.767318 9.664057 1.403350 7.744097 28 C 9.981805 4.413835 12.143820 2.424843 9.988942 29 C 9.106464 4.950760 10.886212 2.425339 8.704279 30 C 10.060163 5.213951 12.070572 2.799763 9.784994 31 C 11.293148 6.619204 13.329904 4.228707 10.867728 32 H 4.795486 4.234895 4.849378 5.688826 5.923085 33 H 3.249923 3.770148 6.103264 4.606551 3.888859 34 H 2.647203 4.478352 5.146708 5.954913 4.132123 35 H 6.301330 4.867800 5.729040 4.859761 6.449889 36 H 5.962632 5.803599 4.329445 6.373683 6.413096 37 H 6.875154 4.699963 5.951093 5.374562 7.496041 38 H 3.674280 5.579249 5.081114 5.526009 3.134633 39 H 4.565075 7.204158 3.375933 7.306896 4.120055 40 H 4.623813 8.522396 2.163736 9.958536 5.918726 41 H 5.530770 9.387011 2.146142 9.745124 5.218659 42 H 1.080783 6.907161 4.801262 8.224974 3.148450 43 H 7.572776 1.081137 9.801652 2.946190 8.439564 44 H 3.133656 8.477945 5.777587 8.568421 1.081138 45 H 9.124873 2.741989 11.319682 2.164045 9.569417 46 H 7.291818 4.025873 8.741360 2.147403 6.972341 47 H 10.867603 5.080311 13.144907 3.409922 10.934144 48 H 9.404380 5.892112 11.020779 3.410621 8.771633 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811455 6.131353 8.076829 7.509692 8.385239 33 H 5.713143 4.874045 6.801796 6.111561 6.975806 34 H 7.000944 6.394978 8.217650 7.706372 8.531647 35 H 6.181473 4.657337 7.119071 5.837604 6.974666 36 H 7.658886 6.337276 8.712392 7.570737 8.677045 37 H 6.512634 5.579510 7.609810 6.823961 7.748758 38 H 6.866771 5.143728 7.709736 6.217179 7.430246 39 H 8.701436 6.875656 9.571647 7.939877 9.236346 40 H 11.143488 10.181261 12.367789 11.504596 12.536644 41 H 11.132113 9.361617 12.046492 10.424087 11.727614 42 H 9.259558 8.500349 10.384439 9.711363 10.592623 43 H 2.930684 4.310055 4.262439 5.311578 5.294264 44 H 9.743548 8.175463 10.464909 9.016621 10.134632 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289216 3.308204 0.000000 34 H 9.893628 2.581750 1.778910 0.000000 35 H 8.214404 3.061767 4.276267 4.721825 0.000000 36 H 9.952009 2.503467 4.739552 4.525262 1.775950 37 H 9.055387 2.485877 4.903291 4.856034 1.774447 38 H 8.593769 4.033015 2.558945 3.472683 3.479184 39 H 10.375973 4.297634 4.507112 4.625216 3.482581 40 H 13.885992 4.520495 6.126591 4.666470 6.468022 41 H 12.858015 5.795961 6.572171 6.167061 5.527142 42 H 11.873751 4.722308 3.645271 2.546039 6.707201 43 H 6.628725 5.174051 4.587242 5.244094 5.930405 44 H 11.122589 6.856450 4.778224 5.183673 7.046409 45 H 4.583721 6.844855 5.933892 7.029166 6.640100 46 H 4.599549 5.557026 4.369506 5.879719 3.815361 47 H 2.672353 8.959032 7.700918 9.066300 8.134734 48 H 2.673254 8.037756 6.593858 8.230555 6.064122 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975806 4.817492 0.000000 39 H 3.111693 4.656195 2.404072 0.000000 40 H 4.982630 6.195481 6.007734 4.953965 0.000000 41 H 4.493343 6.263689 4.740442 2.502963 4.302240 42 H 6.196784 7.013693 4.498563 5.231608 4.217644 43 H 6.850059 5.677424 6.556461 8.259274 9.366142 44 H 7.088530 8.242253 3.653995 4.478601 6.709394 45 H 7.967785 6.712145 7.406407 9.221610 11.201795 46 H 5.509701 4.980370 4.217290 5.846301 9.405239 47 H 9.697584 8.517973 8.747396 10.634809 13.283762 48 H 7.818270 7.244964 6.297567 7.902996 11.829254 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429832 7.571169 0.000000 44 H 5.425296 4.165325 9.273951 0.000000 45 H 11.588878 9.324066 2.286476 10.236181 0.000000 46 H 8.331312 7.901393 4.774297 7.375380 4.297798 47 H 13.104160 11.225604 4.721098 11.419159 2.461024 48 H 10.349517 10.099115 6.331088 8.962936 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865468 0.0629593 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2638768827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2095722345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3024 2446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 2 cycles NFock= 2 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 0.000000701 -0.000001297 -0.000000996 2 9 0.000000529 -0.000000752 0.000000626 3 9 -0.000000456 0.000000912 0.000001795 4 8 -0.000000379 0.000000556 0.000000350 5 7 0.000000555 -0.000000441 0.000001583 6 7 0.000000063 -0.000000207 -0.000000874 7 7 -0.000000082 0.000000190 0.000001945 8 7 0.000000402 -0.000000067 0.000002583 9 7 -0.000000476 0.000000573 -0.000002244 10 6 0.000000046 0.000000077 0.000000466 11 6 0.000000115 -0.000000125 -0.000000416 12 6 0.000000333 -0.000000424 0.000000807 13 6 -0.000000052 0.000000323 0.000000755 14 6 -0.000000348 0.000000425 -0.000000952 15 6 0.000000284 -0.000000466 -0.000000889 16 6 0.000000089 -0.000000173 0.000001093 17 6 -0.000000671 0.000000970 0.000000847 18 6 0.000000278 -0.000000593 -0.000001360 19 6 -0.000000024 0.000000075 0.000001149 20 6 -0.000000756 0.000001140 0.000001404 21 6 0.000000480 -0.000000525 0.000002224 22 6 0.000000796 -0.000001260 -0.000001398 23 6 -0.000000288 0.000000747 0.000001391 24 6 0.000000049 -0.000000384 -0.000001510 25 6 -0.000000182 0.000000309 0.000002870 26 6 0.000000473 -0.000000746 -0.000001926 27 6 -0.000000241 0.000000277 -0.000001317 28 6 0.000000245 -0.000000492 -0.000002189 29 6 -0.000000373 0.000000493 -0.000001414 30 6 -0.000000166 0.000000100 -0.000001844 31 6 -0.000000506 0.000000313 -0.000002022 32 1 0.000000273 -0.000000483 -0.000000482 33 1 0.000000404 -0.000000574 0.000000636 34 1 0.000000636 -0.000000950 0.000000772 35 1 -0.000000568 0.000000800 -0.000000985 36 1 -0.000000517 0.000000689 -0.000000714 37 1 -0.000000285 0.000000288 -0.000001547 38 1 -0.000000358 0.000000676 0.000000929 39 1 -0.000000747 0.000001296 0.000000904 40 1 0.000000279 -0.000000284 0.000001325 41 1 -0.000000972 0.000001669 0.000001549 42 1 0.000000730 -0.000001017 0.000002267 43 1 0.000001024 -0.000001682 -0.000001511 44 1 -0.000000203 0.000000592 0.000003069 45 1 0.000000674 -0.000001267 -0.000002068 46 1 -0.000000414 0.000000556 -0.000000952 47 1 0.000000347 -0.000000827 -0.000002436 48 1 -0.000000742 0.000000990 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000035 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 16 17 18 39 DE= -2.55D-11 DEPred=-4.40D-12 R= 5.79D+00 Trust test= 5.79D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00105 0.00263 0.00361 0.00393 0.00580 Eigenvalues --- 0.00753 0.01017 0.01307 0.01411 0.01516 Eigenvalues --- 0.01813 0.01884 0.01905 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02147 0.02166 0.02169 Eigenvalues --- 0.02181 0.02197 0.02198 0.02209 0.02222 Eigenvalues --- 0.02241 0.02245 0.02256 0.02266 0.02288 Eigenvalues --- 0.02444 0.02491 0.02515 0.02806 0.04020 Eigenvalues --- 0.04863 0.05136 0.05262 0.05627 0.05674 Eigenvalues --- 0.05689 0.05805 0.06300 0.06638 0.06785 Eigenvalues --- 0.07875 0.08119 0.08437 0.09164 0.12727 Eigenvalues --- 0.14476 0.15361 0.15753 0.15945 0.15996 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16014 Eigenvalues --- 0.16067 0.16099 0.16264 0.16477 0.17059 Eigenvalues --- 0.17372 0.19574 0.20631 0.21876 0.22188 Eigenvalues --- 0.22646 0.22778 0.23276 0.23911 0.24033 Eigenvalues --- 0.24569 0.24638 0.24881 0.24992 0.24994 Eigenvalues --- 0.25272 0.25555 0.25878 0.26409 0.27488 Eigenvalues --- 0.27984 0.28871 0.29846 0.31401 0.32061 Eigenvalues --- 0.32707 0.33757 0.34224 0.34442 0.34465 Eigenvalues --- 0.34499 0.34612 0.34886 0.35241 0.35344 Eigenvalues --- 0.35378 0.35400 0.35475 0.35526 0.35556 Eigenvalues --- 0.35633 0.35895 0.35968 0.36064 0.36628 Eigenvalues --- 0.36907 0.41184 0.41729 0.42329 0.42812 Eigenvalues --- 0.43386 0.44753 0.45171 0.45360 0.46181 Eigenvalues --- 0.46525 0.46585 0.47237 0.47482 0.47671 Eigenvalues --- 0.48769 0.49191 0.49590 0.49921 0.52162 Eigenvalues --- 0.52741 0.53853 0.55280 0.56433 0.60561 Eigenvalues --- 0.64798 0.66213 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-7.92967754D-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= 1.05080065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 -0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A17 1.85762 0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A41 2.15559 -0.00000 0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 -0.00000 0.00000 -0.00000 -0.00000 2.13202 A43 2.05654 -0.00000 0.00000 0.00000 0.00000 2.05654 A44 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A45 2.00189 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A46 2.07383 0.00000 0.00000 -0.00000 -0.00000 2.07383 A47 2.20737 -0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11173 -0.00000 0.00000 0.00000 0.00000 2.11173 A50 2.12265 0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A53 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A54 1.92734 -0.00000 0.00000 0.00000 0.00000 1.92734 A55 2.14107 0.00000 0.00000 -0.00000 -0.00000 2.14107 A56 2.21474 0.00000 0.00000 0.00000 0.00000 2.21474 A57 1.92171 -0.00000 0.00000 0.00000 0.00000 1.92171 A58 2.10958 0.00000 0.00000 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D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.525309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648143 2.625176 2 9 0 -3.559703 -0.992448 1.760078 3 9 0 -6.957347 -0.900083 -1.465870 4 8 0 -0.770162 0.264019 -1.213816 5 7 0 -2.124573 1.985146 0.756990 6 7 0 1.552760 -1.074001 0.258683 7 7 0 -1.844991 2.693619 -0.358431 8 7 0 -3.712084 3.486050 0.628975 9 7 0 8.602608 0.953088 -1.736108 10 6 0 -1.495269 -0.220703 -0.108236 11 6 0 -0.875454 -1.589140 0.299733 12 6 0 -1.368599 0.791863 1.058060 13 6 0 -2.971494 -0.418787 -0.465683 14 6 0 -0.802943 -2.541028 -0.895496 15 6 0 0.485727 -1.415516 0.911820 16 6 0 -3.933511 -0.789596 0.474193 17 6 0 -3.419588 -0.220203 -1.772640 18 6 0 2.651076 -0.970520 1.080286 19 6 0 -5.275005 -0.957527 0.170293 20 6 0 -4.755515 -0.378286 -2.129786 21 6 0 -3.245051 2.459652 1.321396 22 6 0 2.405818 -1.244590 2.403390 23 6 0 -5.663415 -0.744454 -1.145963 24 6 0 3.937310 -0.573021 0.495443 25 6 0 -2.825509 3.582299 -0.389037 26 6 0 5.135057 -0.651111 1.222403 27 6 0 3.973718 -0.098996 -0.824922 28 6 0 6.336395 -0.258290 0.654185 29 6 0 5.169976 0.295015 -1.404377 30 6 0 6.359058 0.218696 -0.665157 31 6 0 7.595672 0.623339 -1.255862 32 1 0 -1.536787 -2.013755 1.062272 33 1 0 -0.316031 1.058772 1.178621 34 1 0 -1.745630 0.384595 1.994866 35 1 0 -0.130028 -2.139113 -1.654294 36 1 0 -1.793298 -2.675569 -1.338468 37 1 0 -0.428764 -3.517742 -0.577818 38 1 0 -0.977626 1.215346 -1.288356 39 1 0 -2.687358 0.059940 -2.521811 40 1 0 -5.989044 -1.241763 0.934518 41 1 0 -5.094181 -0.222205 -3.148250 42 1 0 -3.669206 2.037149 2.221216 43 1 0 3.088555 -1.220863 3.241342 44 1 0 -2.892474 4.325233 -1.171613 45 1 0 5.134680 -1.033573 2.238226 46 1 0 3.046462 -0.042860 -1.385157 47 1 0 7.259809 -0.322876 1.220696 48 1 0 5.191941 0.663763 -2.424934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449755 0.000000 3 F 8.762766 4.686071 0.000000 4 O 4.552167 4.266649 6.300787 0.000000 5 N 4.998640 3.454251 6.051558 2.946317 0.000000 6 N 2.562297 5.328988 8.684829 3.058516 4.809310 7 N 5.875029 4.584257 6.346440 2.791038 1.350654 8 N 7.092610 4.621641 5.844508 4.736272 2.188445 9 N 9.346789 12.803525 15.672252 9.412568 11.061334 10 C 3.817802 2.889304 5.669129 1.408206 2.451613 11 C 2.841049 3.113494 6.370367 2.395019 3.813778 12 C 3.594687 2.911620 6.361369 2.407939 1.444322 13 C 4.995606 2.372571 4.137517 2.423177 2.826853 14 C 3.952402 4.129153 6.394898 2.823241 4.996365 15 C 1.750012 4.155001 7.830609 2.986039 4.289772 16 C 5.229890 1.354393 3.594390 3.737146 3.324368 17 C 6.229938 3.618852 3.615534 2.750675 3.597173 18 C 2.537444 6.247910 9.940305 4.300217 5.625594 19 C 6.547657 2.338995 2.347467 4.868423 4.350719 20 C 7.388828 4.115606 2.358203 4.139395 4.565210 21 C 5.880405 3.494058 5.730429 4.168115 1.341335 22 C 1.713245 6.005403 10.136998 5.044495 5.802264 23 C 7.499474 3.596134 1.341947 4.996553 4.857504 24 C 3.976785 7.614488 11.074623 5.077647 6.584759 25 C 7.019079 5.107450 6.190590 3.989448 2.087005 26 C 4.705458 8.718054 12.390119 6.453235 7.737486 27 C 4.965804 8.014544 10.979105 4.773617 6.635906 28 C 6.079603 9.984726 13.477022 7.366505 8.753945 29 C 6.284880 9.374360 12.186222 5.943275 7.793491 30 C 6.760912 10.282532 13.387288 7.150445 8.781506 31 C 8.185868 11.668293 14.634045 8.373653 10.019444 32 H 2.798474 2.371116 6.083933 3.310067 4.053381 33 H 3.250898 3.881624 7.411985 2.561567 2.075275 34 H 3.284136 2.289593 6.386634 3.355848 2.058567 35 H 4.397645 4.973476 6.941397 2.525636 5.177066 36 H 4.823178 3.943866 5.462233 3.115047 5.120835 37 H 3.893241 4.652489 7.089653 3.850034 5.910944 38 H 5.149702 4.564475 6.345362 0.976535 2.468101 39 H 6.423636 4.494784 4.502162 2.329837 3.843654 40 H 6.965194 2.577868 2.610789 5.841185 5.037717 41 H 8.341815 5.199960 2.600252 4.761888 5.379764 42 H 5.772661 3.066447 5.747505 4.831966 2.128979 43 H 2.450475 6.815105 11.098689 6.078076 6.605089 44 H 7.962751 6.108825 6.626742 4.582516 3.128129 45 H 4.438875 8.707618 12.647342 6.961860 8.000217 46 H 4.889547 7.378051 10.040794 3.832774 5.953252 47 H 6.784793 10.853622 14.480275 8.411406 9.675155 48 H 7.108409 9.841170 12.287010 6.096989 8.087155 6 7 8 9 10 6 N 0.000000 7 N 5.110822 0.000000 8 N 6.974938 2.255871 0.000000 9 N 7.601884 10.680813 12.793012 0.000000 10 C 3.186413 2.945874 4.381525 10.295382 0.000000 11 C 2.482595 4.440181 5.823438 10.022038 1.556673 12 C 3.557357 2.418693 3.596482 10.356560 1.549703 13 C 4.628486 3.311734 4.122439 11.724157 1.531746 14 C 3.005600 5.364310 6.863875 10.068757 2.546174 15 C 1.296835 4.891909 6.459642 8.860337 2.528327 16 C 5.497863 4.145838 4.284174 12.848217 2.570581 17 C 5.438703 3.601347 4.426017 12.079369 2.544257 18 C 1.375514 5.975821 7.781678 6.859524 4.378012 19 C 6.829331 5.037402 4.732705 14.137644 3.860945 20 C 6.781087 4.587532 4.861338 13.430078 3.839362 21 C 6.052689 2.199257 1.323277 12.328223 3.505693 22 C 2.314428 6.419231 7.934496 7.769520 4.751325 23 C 7.358995 5.198164 4.985505 14.378781 4.327197 24 C 2.448084 6.695897 8.660665 5.392016 5.477360 25 C 6.424166 1.323671 1.353376 11.803780 4.038714 26 C 3.733691 7.899831 9.784690 4.832199 6.776214 27 C 2.825929 6.470987 8.604529 4.833608 5.517089 28 C 4.868775 8.756382 10.723462 3.509510 7.868778 29 C 4.210015 7.487126 9.654440 3.510851 6.809658 30 C 5.062119 8.574715 10.666691 2.592255 7.886298 31 C 6.456903 9.706572 11.815797 1.163311 9.201883 32 H 3.327791 4.926739 5.930221 10.928880 2.141693 33 H 2.981172 2.715322 4.210341 9.383440 2.164176 34 H 4.002650 3.298404 3.918115 11.014961 2.202749 35 H 2.761471 5.289202 7.048895 9.264304 2.816821 36 H 4.038813 5.458142 6.746712 11.018173 2.762003 37 H 3.255463 6.374546 7.828771 10.143749 3.496915 38 H 3.746637 1.949968 4.038505 9.594277 1.929475 39 H 5.195726 3.510849 4.766104 11.352462 2.706507 40 H 7.573883 5.859362 5.256436 14.995530 4.724819 41 H 7.517617 5.180960 5.470720 13.819461 4.711035 42 H 6.387465 3.226964 2.153227 12.939591 3.905155 43 H 3.358048 7.254062 8.673418 7.739887 5.764671 44 H 7.138458 2.102534 2.148978 11.992787 4.873242 45 H 4.092722 8.327688 10.063891 5.636371 7.079750 46 H 2.448797 5.698139 7.885929 5.655603 4.721173 47 H 5.836101 9.720611 11.629295 3.489109 8.855953 48 H 4.844095 7.609806 9.827173 3.491539 7.132191 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519717 2.521258 0.000000 14 C 1.529680 3.904421 3.064516 0.000000 15 C 1.502534 2.886595 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839794 4.484747 17 C 3.555466 3.639189 1.395836 3.605890 4.887390 18 C 3.664474 4.389109 5.857280 4.277903 2.217012 19 C 4.446543 4.371328 2.449668 4.862379 5.826290 20 C 4.735357 4.796125 2.440002 4.671590 6.147994 21 C 4.801198 2.524270 3.399102 5.990434 5.394755 22 C 3.912906 4.494805 6.150529 4.781165 2.437364 23 C 5.072288 5.065909 2.795582 5.187929 6.518953 24 C 4.922753 5.507460 6.977043 5.317683 3.577233 25 C 5.569641 3.464566 4.004482 6.468571 6.134710 26 C 6.152842 6.663837 8.283706 6.581575 4.721975 27 C 5.196138 5.734073 6.961845 5.365164 4.112856 28 C 7.342177 7.786711 9.376388 7.653924 5.969578 29 C 6.557534 7.004528 8.226432 6.631580 5.498443 30 C 7.519139 7.938179 9.354431 7.678762 6.297105 31 C 8.892408 9.259632 10.647788 8.982194 7.707600 32 H 1.095045 2.810658 2.633810 2.156247 2.114495 33 H 2.845494 1.092554 3.455199 4.183014 2.614594 34 H 2.743412 1.088863 2.863995 4.219256 3.064692 35 H 2.162488 4.181094 3.527925 1.090928 2.736364 36 H 2.169439 4.236366 2.691275 1.093220 3.441727 37 H 2.165441 4.704475 4.010184 1.093115 2.733984 38 H 3.224533 2.416168 2.706047 3.780899 3.728755 39 H 3.736787 3.884626 2.130158 3.600132 4.902577 40 H 5.164535 5.049694 3.426873 5.650902 6.477142 41 H 5.617362 5.709758 3.426457 5.372761 7.003108 42 H 4.964586 2.862946 3.706461 6.236109 5.558676 43 H 4.949955 5.355745 7.149095 5.830953 3.498468 44 H 6.419739 4.447285 4.796906 7.182473 6.979193 45 H 6.339410 6.856941 8.567330 6.880988 4.849536 46 H 4.539963 5.114571 6.099389 4.615032 3.703735 47 H 8.284571 8.701639 10.369795 8.625917 6.868585 48 H 7.022298 7.428885 8.464765 6.967674 6.132355 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614898 6.749454 0.000000 19 C 1.385699 2.785894 7.978159 0.000000 20 C 2.761445 1.391849 8.094004 2.428118 0.000000 21 C 3.427731 4.096968 6.825579 4.137979 4.716572 22 C 6.641981 7.240438 1.373270 8.004010 8.519675 23 C 2.370551 2.387953 8.610346 1.388810 1.387901 24 C 7.873829 7.706661 1.467802 9.226067 9.082673 25 C 4.591983 4.089781 7.271868 5.188729 4.737232 26 C 9.100436 9.074024 2.508462 10.467580 10.446771 27 C 8.042941 7.454786 2.477650 9.341649 8.830638 28 C 10.285215 10.053364 3.777619 11.642496 11.436580 29 C 9.358359 8.612878 3.757656 10.637014 9.974714 30 C 10.404411 9.850943 4.267310 11.723179 11.226543 31 C 11.743574 11.059592 5.696227 13.045589 12.422512 32 H 2.754757 3.846881 4.315885 3.985664 4.819150 33 H 4.122966 4.469652 3.596028 5.447350 5.720115 34 H 2.911700 4.166775 4.690822 4.193668 5.162766 35 H 4.562690 3.810175 4.071618 5.585343 4.972096 36 H 3.379815 2.976935 5.339478 4.165371 3.831243 37 H 4.564292 4.609381 4.327016 5.531765 5.566468 38 H 3.982917 2.873762 4.853448 5.031551 4.185703 39 H 3.354199 1.084389 6.521950 3.870217 2.150116 40 H 2.154430 3.869676 8.645606 1.083827 3.414257 41 H 3.845930 2.167156 8.856043 3.403839 1.084584 42 H 3.333532 4.594435 7.091809 3.969001 5.093684 43 H 7.559928 8.276307 2.219059 8.913464 9.544024 44 H 5.473017 4.615201 7.990431 5.948506 5.148992 45 H 9.241397 9.482832 2.741001 10.613372 10.831661 46 H 7.261875 6.480077 2.663699 8.514861 7.844605 47 H 11.227890 11.091444 4.656134 12.594749 12.473846 48 H 9.684579 8.681320 4.627466 10.905079 10.006241 21 22 23 24 25 21 C 0.000000 22 C 6.842838 0.000000 23 C 4.711968 8.829528 0.000000 24 C 7.840001 2.537071 9.741536 0.000000 25 C 2.088525 7.646129 5.229478 7.986533 0.000000 26 C 8.939399 3.032440 11.055536 1.403270 9.159100 27 C 7.953866 3.767319 9.664058 1.403350 7.744121 28 C 9.981807 4.413835 12.143819 2.424843 9.988940 29 C 9.106490 4.950762 10.886213 2.425339 8.704305 30 C 10.060178 5.213952 12.070572 2.799763 9.785006 31 C 11.293165 6.619204 13.329903 4.228707 10.867743 32 H 4.795485 4.234896 4.849380 5.688826 5.923084 33 H 3.249924 3.770146 6.103264 4.606559 3.888859 34 H 2.647203 4.478354 5.146708 5.954922 4.132124 35 H 6.301329 4.867801 5.729036 4.859758 6.449888 36 H 5.962630 5.803600 4.329442 6.373680 6.413095 37 H 6.875153 4.699965 5.951092 5.374558 7.496040 38 H 3.674278 5.579244 5.081113 5.526011 3.134632 39 H 4.565072 7.204155 3.375933 7.306893 4.120052 40 H 4.623813 8.522400 2.163736 9.958539 5.918727 41 H 5.530766 9.387010 2.146142 9.745121 5.218656 42 H 1.080783 6.907164 4.801258 8.224984 3.148450 43 H 7.572777 1.081137 9.801653 2.946191 8.439560 44 H 3.133656 8.477940 5.777586 8.568426 1.081138 45 H 9.124860 2.741987 11.319681 2.164046 9.569399 46 H 7.291854 4.025875 8.741362 2.147403 6.972380 47 H 10.867598 5.080311 13.144905 3.409922 10.934134 48 H 9.404416 5.892113 11.020780 3.410621 8.771672 26 27 28 29 30 26 C 0.000000 27 C 2.417660 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811457 6.131351 8.076830 7.509690 8.385238 33 H 5.713141 4.874070 6.801798 6.111585 6.975820 34 H 7.000945 6.394998 8.217654 7.706392 8.531659 35 H 6.181477 4.657324 7.119073 5.837591 6.974661 36 H 7.658890 6.337265 8.712394 7.570726 8.677040 37 H 6.512640 5.579492 7.609812 6.823943 7.748750 38 H 6.866766 5.143741 7.709732 6.217192 7.430251 39 H 8.701432 6.875654 9.571643 7.939875 9.236342 40 H 11.143490 10.181266 12.367791 11.504601 12.536648 41 H 11.132110 9.361614 12.046488 10.424083 11.727610 42 H 9.259558 8.500374 10.384444 9.711389 10.592639 43 H 2.930682 4.310058 4.262439 5.311582 5.294266 44 H 9.743540 8.175487 10.464905 9.016647 10.134643 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150311 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289231 3.308203 0.000000 34 H 9.893641 2.581750 1.778910 0.000000 35 H 8.214397 3.061767 4.276269 4.721826 0.000000 36 H 9.952003 2.503467 4.739552 4.525261 1.775950 37 H 9.055378 2.485877 4.903292 4.856035 1.774447 38 H 8.593775 4.033015 2.558946 3.472683 3.479185 39 H 10.375970 4.297636 4.507112 4.625216 3.482580 40 H 13.885996 4.520496 6.126592 4.666470 6.468018 41 H 12.858010 5.795964 6.572171 6.167061 5.527138 42 H 11.873769 4.722307 3.645272 2.546039 6.707200 43 H 6.628727 5.174052 4.587239 5.244096 5.930406 44 H 11.122603 6.856450 4.778224 5.183673 7.046408 45 H 4.583721 6.844859 5.933878 7.029159 6.640111 46 H 4.599549 5.557023 4.369544 5.879746 3.815337 47 H 2.672353 8.959033 7.700914 9.066299 8.134739 48 H 2.673254 8.037754 6.593891 8.230580 6.064103 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975808 4.817493 0.000000 39 H 3.111696 4.656197 2.404071 0.000000 40 H 4.982625 6.195479 6.007734 4.953965 0.000000 41 H 4.493343 6.263689 4.740440 2.502963 4.302240 42 H 6.196781 7.013692 4.498562 5.231605 4.217642 43 H 6.850060 5.677426 6.556456 8.259271 9.366146 44 H 7.088530 8.242252 3.653994 4.478598 6.709395 45 H 7.967796 6.712161 7.406396 9.221605 11.201796 46 H 5.509683 4.980341 4.217314 5.846302 9.405245 47 H 9.697589 8.517980 8.747389 10.634804 13.283763 48 H 7.818254 7.244939 6.297587 7.902996 11.829259 41 42 43 44 45 41 H 0.000000 42 H 5.997199 0.000000 43 H 10.429830 7.571171 0.000000 44 H 5.425293 4.165325 9.273945 0.000000 45 H 11.588875 9.324056 2.286469 10.236161 0.000000 46 H 8.331310 7.901428 4.774301 7.375419 4.297799 47 H 13.104156 11.225601 4.721096 11.419147 2.461023 48 H 10.349513 10.099149 6.331092 8.962976 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865469 0.0629593 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2637887868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2094841351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2232 2030. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 3 cycles NFock= 3 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 0.000000857 -0.000001334 -0.000001024 2 9 0.000000504 -0.000000742 0.000000611 3 9 -0.000000620 0.000000896 0.000001748 4 8 -0.000000410 0.000000602 0.000000322 5 7 0.000000003 -0.000000138 0.000001668 6 7 0.000000034 -0.000000203 -0.000001061 7 7 0.000000111 0.000000175 0.000001875 8 7 0.000000289 -0.000000245 0.000003034 9 7 -0.000000489 0.000000568 -0.000002244 10 6 -0.000000111 0.000000050 0.000000438 11 6 0.000000040 -0.000000119 -0.000000520 12 6 0.000000390 -0.000000461 0.000000838 13 6 -0.000000277 0.000000283 0.000000684 14 6 -0.000000381 0.000000449 -0.000000956 15 6 0.000000217 -0.000000449 -0.000000769 16 6 0.000000264 -0.000000094 0.000000814 17 6 -0.000000443 0.000000944 0.000001154 18 6 0.000000329 -0.000000652 -0.000001183 19 6 0.000000044 0.000000066 0.000001270 20 6 -0.000000631 0.000001180 0.000001297 21 6 0.000000638 -0.000000720 0.000002341 22 6 0.000000696 -0.000001250 -0.000001250 23 6 -0.000000298 0.000000721 0.000001529 24 6 0.000000217 -0.000000378 -0.000001501 25 6 0.000000064 0.000000206 0.000002578 26 6 0.000000439 -0.000000775 -0.000001887 27 6 -0.000000255 0.000000292 -0.000001344 28 6 0.000000171 -0.000000524 -0.000002182 29 6 -0.000000295 0.000000528 -0.000001404 30 6 -0.000000099 0.000000158 -0.000001956 31 6 -0.000000566 0.000000297 -0.000001986 32 1 0.000000312 -0.000000493 -0.000000470 33 1 0.000000396 -0.000000543 0.000000649 34 1 0.000000651 -0.000000927 0.000000718 35 1 -0.000000580 0.000000791 -0.000000964 36 1 -0.000000471 0.000000694 -0.000000690 37 1 -0.000000276 0.000000277 -0.000001547 38 1 -0.000000293 0.000000644 0.000000927 39 1 -0.000000800 0.000001268 0.000000925 40 1 0.000000268 -0.000000281 0.000001325 41 1 -0.000001014 0.000001670 0.000001493 42 1 0.000000787 -0.000000898 0.000002081 43 1 0.000000986 -0.000001670 -0.000001592 44 1 -0.000000235 0.000000679 0.000002992 45 1 0.000000676 -0.000001286 -0.000002130 46 1 -0.000000451 0.000000587 -0.000000960 47 1 0.000000379 -0.000000863 -0.000002419 48 1 -0.000000767 0.000001018 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003034 RMS 0.000001026 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 0.000000048 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 17 18 40 DE= 4.27D-11 DEPred=-1.53D-12 R=-2.80D+01 Trust test=-2.80D+01 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00278 0.00347 0.00383 0.00574 Eigenvalues --- 0.00756 0.01014 0.01265 0.01417 0.01516 Eigenvalues --- 0.01813 0.01884 0.01900 0.02048 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02166 0.02170 Eigenvalues --- 0.02182 0.02197 0.02198 0.02210 0.02222 Eigenvalues --- 0.02242 0.02245 0.02256 0.02266 0.02284 Eigenvalues --- 0.02445 0.02491 0.02515 0.02803 0.04016 Eigenvalues --- 0.04863 0.05116 0.05255 0.05622 0.05672 Eigenvalues --- 0.05690 0.05799 0.06260 0.06626 0.06794 Eigenvalues --- 0.07859 0.08083 0.08419 0.09163 0.12713 Eigenvalues --- 0.14404 0.15311 0.15708 0.15938 0.15995 Eigenvalues --- 0.16000 0.16003 0.16003 0.16006 0.16012 Eigenvalues --- 0.16065 0.16099 0.16262 0.16473 0.17072 Eigenvalues --- 0.17335 0.19578 0.20673 0.21846 0.22173 Eigenvalues --- 0.22627 0.22766 0.23261 0.23900 0.24021 Eigenvalues --- 0.24549 0.24634 0.24881 0.24989 0.24993 Eigenvalues --- 0.25272 0.25560 0.25873 0.26406 0.27471 Eigenvalues --- 0.28004 0.28854 0.29849 0.31404 0.32049 Eigenvalues --- 0.32708 0.33753 0.34228 0.34431 0.34458 Eigenvalues --- 0.34466 0.34612 0.34891 0.35202 0.35343 Eigenvalues --- 0.35366 0.35403 0.35471 0.35522 0.35555 Eigenvalues --- 0.35634 0.35894 0.35947 0.36057 0.36594 Eigenvalues --- 0.36902 0.41125 0.41693 0.42328 0.42803 Eigenvalues --- 0.43385 0.44725 0.45130 0.45337 0.46204 Eigenvalues --- 0.46530 0.46646 0.47330 0.47477 0.47671 Eigenvalues --- 0.48854 0.49208 0.49615 0.49927 0.52175 Eigenvalues --- 0.52751 0.53838 0.55207 0.56432 0.60622 Eigenvalues --- 0.64622 0.66149 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.25099904D-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= 1.34215163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 -0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 0.00000 0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 -0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 -0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A16 1.94538 0.00000 0.00000 0.00000 0.00000 1.94538 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 -0.00000 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-0.00000 -0.00511 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-3.428243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648162 2.625181 2 9 0 -3.559696 -0.992419 1.760095 3 9 0 -6.957360 -0.900082 -1.465833 4 8 0 -0.770166 0.263982 -1.213839 5 7 0 -2.124549 1.985150 0.756950 6 7 0 1.552753 -1.074008 0.258688 7 7 0 -1.844962 2.693605 -0.358482 8 7 0 -3.712045 3.486069 0.628919 9 7 0 8.602588 0.953160 -1.736077 10 6 0 -1.495268 -0.220717 -0.108245 11 6 0 -0.875459 -1.589153 0.299742 12 6 0 -1.368583 0.791865 1.058035 13 6 0 -2.971496 -0.418798 -0.465679 14 6 0 -0.802954 -2.541056 -0.895475 15 6 0 0.485723 -1.415527 0.911827 16 6 0 -3.933510 -0.789585 0.474209 17 6 0 -3.419597 -0.220232 -1.772636 18 6 0 2.651071 -0.970530 1.080289 19 6 0 -5.275007 -0.957512 0.170320 20 6 0 -4.755528 -0.378311 -2.129772 21 6 0 -3.245020 2.459674 1.321353 22 6 0 2.405817 -1.244607 2.403392 23 6 0 -5.663424 -0.744457 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825473 3.582294 -0.389097 26 6 0 5.135065 -0.651217 1.222371 27 6 0 3.973690 -0.098875 -0.824874 28 6 0 6.336401 -0.258377 0.654160 29 6 0 5.169946 0.295154 -1.404322 30 6 0 6.359044 0.218732 -0.665138 31 6 0 7.595654 0.623395 -1.255837 32 1 0 -1.536794 -2.013754 1.062287 33 1 0 -0.316013 1.058768 1.178586 34 1 0 -1.745613 0.384615 1.994848 35 1 0 -0.130037 -2.139155 -1.654278 36 1 0 -1.793310 -2.675597 -1.338445 37 1 0 -0.428780 -3.517769 -0.577784 38 1 0 -0.977616 1.215311 -1.288387 39 1 0 -2.687370 0.059895 -2.521816 40 1 0 -5.989043 -1.241730 0.934555 41 1 0 -5.094199 -0.222244 -3.148235 42 1 0 -3.669177 2.037188 2.221180 43 1 0 3.088557 -1.220873 3.241342 44 1 0 -2.892432 4.325219 -1.171683 45 1 0 5.134701 -1.033781 2.238156 46 1 0 3.046422 -0.042662 -1.385081 47 1 0 7.259828 -0.323046 1.220640 48 1 0 5.191896 0.663997 -2.424845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552184 4.266650 6.300787 0.000000 5 N 4.998660 3.454253 6.051560 2.946316 0.000000 6 N 2.562297 5.328979 8.684829 3.058514 4.809290 7 N 5.875049 4.584261 6.346449 2.791038 1.350654 8 N 7.092629 4.621647 5.844516 4.736270 2.188445 9 N 9.346785 12.803501 15.672253 9.412556 11.061269 10 C 3.817813 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370368 2.395020 3.813778 12 C 3.594705 2.911620 6.361369 2.407940 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129159 6.394906 2.823237 4.996365 15 C 1.750013 4.154996 7.830608 2.986044 4.289768 16 C 5.229890 1.354393 3.594390 3.737145 3.324370 17 C 6.229943 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247899 9.940304 4.300222 5.625580 19 C 6.547654 2.338995 2.347468 4.868423 4.350722 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880424 3.494061 5.730430 4.168113 1.341335 22 C 1.713245 6.005395 10.136996 5.044509 5.802269 23 C 7.499473 3.596134 1.341947 4.996552 4.857506 24 C 3.976783 7.614473 11.074622 5.077647 6.584730 25 C 7.019099 5.107456 6.190602 3.989446 2.087004 26 C 4.705459 8.718052 12.390122 6.453252 7.737509 27 C 4.965799 8.014511 10.979099 4.773587 6.635801 28 C 6.079603 9.984720 13.477025 7.366516 8.753951 29 C 6.284876 9.374327 12.186218 5.943246 7.793384 30 C 6.760908 10.282511 13.387288 7.150438 8.781454 31 C 8.185864 11.668270 14.634046 8.373642 10.019384 32 H 2.798471 2.371116 6.083929 3.310068 4.053384 33 H 3.250922 3.881623 7.411986 2.561569 2.075275 34 H 3.284151 2.289591 6.386632 3.355849 2.058567 35 H 4.397638 4.973480 6.941408 2.525633 5.177064 36 H 4.823171 3.943876 5.462243 3.115041 5.120836 37 H 3.893226 4.652494 7.089659 3.850032 5.910944 38 H 5.149718 4.564477 6.345369 0.976535 2.468099 39 H 6.423643 4.494783 4.502162 2.329835 3.843655 40 H 6.965187 2.577867 2.610790 5.841185 5.037719 41 H 8.341818 5.199959 2.600252 4.761887 5.379766 42 H 5.772679 3.066448 5.747501 4.831964 2.128979 43 H 2.450478 6.815097 11.098687 6.078090 6.605094 44 H 7.962770 6.108832 6.626758 4.582514 3.128129 45 H 4.438876 8.707627 12.647345 6.961889 8.000289 46 H 4.889542 7.378006 10.040784 3.832715 5.953089 47 H 6.784794 10.853624 14.480281 8.411426 9.675191 48 H 7.108404 9.841127 12.287004 6.096944 8.087004 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974917 2.255872 0.000000 9 N 7.601886 10.680741 12.792929 0.000000 10 C 3.186405 2.945875 4.381526 10.295364 0.000000 11 C 2.482595 4.440181 5.823439 10.022041 1.556673 12 C 3.557337 2.418692 3.596482 10.356512 1.549703 13 C 4.628482 3.311740 4.122443 11.724146 1.531746 14 C 3.005608 5.364310 6.863878 10.068782 2.546174 15 C 1.296835 4.891906 6.459639 8.860337 2.528328 16 C 5.497857 4.145844 4.284180 12.848201 2.570581 17 C 5.438702 3.601355 4.426020 12.079368 2.544257 18 C 1.375514 5.975807 7.781662 6.859523 4.378009 19 C 6.829326 5.037410 4.732713 14.137633 3.860945 20 C 6.781087 4.587541 4.861344 13.430081 3.839362 21 C 6.052669 2.199257 1.323277 12.328150 3.505693 22 C 2.314428 6.419236 7.934500 7.769514 4.751330 23 C 7.358994 5.198173 4.985513 14.378778 4.327197 24 C 2.448084 6.695867 8.660631 5.392015 5.477352 25 C 6.424145 1.323671 1.353376 11.803698 4.038715 26 C 3.733684 7.899855 9.784716 4.832200 6.776222 27 C 2.825938 6.470872 8.604410 4.833608 5.517056 28 C 4.868771 8.756389 10.723468 3.509510 7.868781 29 C 4.210022 7.487007 9.654313 3.510850 6.809626 30 C 5.062120 8.574658 10.666626 2.592255 7.886283 31 C 6.456904 9.706506 11.815721 1.163310 9.201867 32 H 3.327792 4.926742 5.930226 10.928883 2.141693 33 H 2.981146 2.715319 4.210339 9.383382 2.164176 34 H 4.002631 3.298404 3.918116 11.014913 2.202748 35 H 2.761478 5.289199 7.048894 9.264332 2.816821 36 H 4.038819 5.458144 6.746717 11.018198 2.762003 37 H 3.255477 6.374546 7.828774 10.143789 3.496915 38 H 3.746624 1.949966 4.038503 9.594241 1.929476 39 H 5.195728 3.510854 4.766105 11.352465 2.706507 40 H 7.573877 5.859369 5.256445 14.995516 4.724818 41 H 7.517620 5.180969 5.470724 13.819470 4.711035 42 H 6.387446 3.226964 2.153227 12.939522 3.905155 43 H 3.358048 7.254067 8.673422 7.739875 5.764677 44 H 7.138437 2.102535 2.148978 11.992699 4.873243 45 H 4.092708 8.327763 10.063975 5.636373 7.079770 46 H 2.448816 5.697957 7.885748 5.655602 4.721119 47 H 5.836094 9.720649 11.629337 3.489109 8.855965 48 H 4.844106 7.609635 9.826990 3.491538 7.132147 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555466 3.639189 1.395836 3.605893 4.887392 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735357 4.796125 2.440002 4.671595 6.147995 21 C 4.801199 2.524270 3.399103 5.990436 5.394751 22 C 3.912906 4.494809 6.150531 4.781163 2.437365 23 C 5.072288 5.065909 2.795582 5.187935 6.518951 24 C 4.922753 5.507435 6.977038 5.317693 3.577232 25 C 5.569642 3.464565 4.004488 6.468572 6.134708 26 C 6.152835 6.663853 8.283711 6.581552 4.721970 27 C 5.196147 5.733991 6.961824 5.365217 4.112860 28 C 7.342173 7.786713 9.376392 7.653912 5.969575 29 C 6.557543 7.004447 8.226412 6.631632 5.498447 30 C 7.519141 7.938138 9.354422 7.678782 6.297105 31 C 8.892410 9.259586 10.647779 8.982217 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064687 35 H 2.162488 4.181090 3.527930 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416166 2.706052 3.780897 3.728755 39 H 3.736786 3.884625 2.130158 3.600133 4.902580 40 H 5.164535 5.049693 3.426873 5.650909 6.477137 41 H 5.617362 5.709758 3.426457 5.372765 7.003110 42 H 4.964587 2.862947 3.706459 6.236112 5.558673 43 H 4.949956 5.355749 7.149097 5.830951 3.498468 44 H 6.419740 4.447285 4.796914 7.182474 6.979191 45 H 6.339393 6.856994 8.567342 6.880934 4.849523 46 H 4.539980 5.114443 6.099355 4.615126 3.703745 47 H 8.284563 8.701664 10.369804 8.625889 6.868579 48 H 7.022312 7.428774 8.464736 6.967751 6.132362 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096967 6.825563 4.137981 4.716573 22 C 6.641977 7.240443 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873820 7.706662 1.467802 9.226061 9.082675 25 C 4.591990 4.089788 7.271853 5.188739 4.737241 26 C 9.100437 9.074033 2.508460 10.467581 10.446778 27 C 8.042917 7.454776 2.477650 9.341632 8.830634 28 C 10.285214 10.053372 3.777618 11.642495 11.436587 29 C 9.358335 8.612870 3.757656 10.636997 9.974711 30 C 10.404397 9.850943 4.267309 11.723169 11.226545 31 C 11.743560 11.059591 5.696225 13.045579 12.422515 32 H 2.754755 3.846877 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596012 5.447349 5.720116 34 H 2.911698 4.166774 4.690807 4.193666 5.162764 35 H 4.562697 3.810182 4.071622 5.585352 4.972105 36 H 3.379824 2.976937 5.339480 4.165382 3.831248 37 H 4.564297 4.609383 4.327021 5.531771 5.566472 38 H 3.982921 2.873770 4.853443 5.031556 4.185711 39 H 3.354198 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645598 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333531 4.594431 7.091794 3.968998 5.093680 43 H 7.559925 8.276312 2.219057 8.913459 9.544027 44 H 5.473027 4.615210 7.990418 5.948519 5.149005 45 H 9.241406 9.482844 2.740998 10.613377 10.831669 46 H 7.261839 6.480057 2.663699 8.514835 7.844594 47 H 11.227895 11.091456 4.656133 12.594753 12.473856 48 H 9.684547 8.681305 4.627465 10.905056 10.006234 21 22 23 24 25 21 C 0.000000 22 C 6.842841 0.000000 23 C 4.711969 8.829527 0.000000 24 C 7.839969 2.537070 9.741534 0.000000 25 C 2.088525 7.646134 5.229488 7.986501 0.000000 26 C 8.939422 3.032444 11.055539 1.403270 9.159127 27 C 7.953757 3.767311 9.664048 1.403350 7.744000 28 C 9.981812 4.413836 12.143822 2.424843 9.988947 29 C 9.106377 4.950753 10.886205 2.425339 8.704176 30 C 10.060120 5.213947 12.070569 2.799762 9.784943 31 C 11.293098 6.619199 13.329901 4.228706 10.867668 32 H 4.795489 4.234895 4.849376 5.688826 5.923088 33 H 3.249924 3.770152 6.103264 4.606528 3.888857 34 H 2.647204 4.478353 5.146706 5.954896 4.132124 35 H 6.301328 4.867798 5.729046 4.859769 6.449887 36 H 5.962634 5.803598 4.329451 6.373689 6.413098 37 H 6.875155 4.699960 5.951097 5.374574 7.496041 38 H 3.674276 5.579252 5.081120 5.525996 3.134630 39 H 4.565070 7.204163 3.375933 7.306898 4.120056 40 H 4.623815 8.522392 2.163736 9.958529 5.918737 41 H 5.530765 9.387015 2.146142 9.745127 5.218666 42 H 1.080783 6.907166 4.801254 8.224954 3.148450 43 H 7.572780 1.081137 9.801651 2.946186 8.439565 44 H 3.133656 8.477946 5.777600 8.568393 1.081138 45 H 9.124937 2.741998 11.319686 2.164045 9.569481 46 H 7.291689 4.025864 8.741346 2.147404 6.972191 47 H 10.867636 5.080314 13.144912 3.409922 10.934177 48 H 9.404255 5.892103 11.020768 3.410621 8.771484 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811449 6.131360 8.076825 7.509698 8.385240 33 H 5.713162 4.873966 6.801801 6.111486 6.975770 34 H 7.000957 6.394922 8.217653 7.706316 8.531618 35 H 6.181454 4.657384 7.119060 5.837650 6.974683 36 H 7.658869 6.337313 8.712383 7.570775 8.677059 37 H 6.512607 5.579572 7.609795 6.824022 7.748782 38 H 6.866783 5.143673 7.709740 6.217125 7.430222 39 H 8.701443 6.875649 9.571654 7.939871 9.236347 40 H 11.143488 10.181245 12.367787 11.504581 12.536635 41 H 11.132119 9.361616 12.046498 10.424087 11.727618 42 H 9.259580 8.500273 10.384448 9.711284 10.592584 43 H 2.930691 4.310041 4.262440 5.311564 5.294255 44 H 9.743568 8.175361 10.464913 9.016511 10.134577 45 H 1.085437 3.406486 2.134099 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289176 3.308206 0.000000 34 H 9.893596 2.581753 1.778910 0.000000 35 H 8.214423 3.061767 4.276262 4.721824 0.000000 36 H 9.952026 2.503468 4.739550 4.525264 1.775950 37 H 9.055415 2.485878 4.903289 4.856036 1.774447 38 H 8.593742 4.033015 2.558942 3.472681 3.479182 39 H 10.375974 4.297632 4.507113 4.625214 3.482584 40 H 13.885982 4.520493 6.126591 4.666467 6.468027 41 H 12.858019 5.795959 6.572172 6.167059 5.527148 42 H 11.873705 4.722311 3.645273 2.546041 6.707200 43 H 6.628715 5.174052 4.587246 5.244096 5.930403 44 H 11.122524 6.856453 4.778222 5.183674 7.046407 45 H 4.583722 6.844841 5.933947 7.029207 6.640057 46 H 4.599549 5.557040 4.369383 5.879634 3.815448 47 H 2.672353 8.959025 7.700944 9.066319 8.134710 48 H 2.673253 8.037767 6.593756 8.230478 6.064190 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975806 4.817491 0.000000 39 H 3.111692 4.656196 2.404078 0.000000 40 H 4.982637 6.195485 6.007738 4.953965 0.000000 41 H 4.493346 6.263692 4.740448 2.502964 4.302241 42 H 6.196786 7.013695 4.498560 5.231601 4.217640 43 H 6.850058 5.677421 6.556463 8.259279 9.366137 44 H 7.088533 8.242254 3.653993 4.478605 6.709408 45 H 7.967745 6.712081 7.406439 9.221619 11.201798 46 H 5.509767 4.980475 4.217195 5.846286 9.405217 47 H 9.697562 8.517938 8.747414 10.634819 13.283764 48 H 7.818328 7.245053 6.297489 7.902985 11.829233 41 42 43 44 45 41 H 0.000000 42 H 5.997194 0.000000 43 H 10.429835 7.571174 0.000000 44 H 5.425306 4.165325 9.273951 0.000000 45 H 11.588882 9.324130 2.286501 10.236247 0.000000 46 H 8.331307 7.901277 4.774280 7.375223 4.297798 47 H 13.104168 11.225637 4.721105 11.419193 2.461026 48 H 10.349515 10.099001 6.331070 8.962774 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644639141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101592488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2989 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1513 833. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 5 cycles NFock= 5 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 0.000000810 -0.000001309 -0.000001090 2 9 0.000000559 -0.000000770 0.000000649 3 9 -0.000000374 0.000000925 0.000001826 4 8 -0.000000274 0.000000576 0.000000516 5 7 0.000000448 -0.000000359 0.000001548 6 7 0.000000155 -0.000000106 -0.000001055 7 7 -0.000000126 0.000000168 0.000001919 8 7 0.000000181 -0.000000311 0.000002874 9 7 -0.000000445 0.000000581 -0.000002232 10 6 0.000000014 0.000000078 0.000000310 11 6 -0.000000043 -0.000000006 -0.000000523 12 6 0.000000361 -0.000000461 0.000000902 13 6 -0.000000154 0.000000329 0.000000735 14 6 -0.000000321 0.000000406 -0.000001029 15 6 0.000000185 -0.000000541 -0.000000616 16 6 0.000000021 -0.000000132 0.000000906 17 6 -0.000000530 0.000000936 0.000001030 18 6 0.000000283 -0.000000637 -0.000001302 19 6 0.000000216 0.000000067 0.000001357 20 6 -0.000000666 0.000001172 0.000001346 21 6 0.000000481 -0.000000442 0.000002269 22 6 0.000000758 -0.000001255 -0.000001373 23 6 -0.000000551 0.000000711 0.000001308 24 6 0.000000150 -0.000000388 -0.000001472 25 6 0.000000107 0.000000355 0.000002716 26 6 0.000000351 -0.000000742 -0.000001888 27 6 -0.000000215 0.000000233 -0.000001370 28 6 0.000000203 -0.000000564 -0.000001994 29 6 -0.000000486 0.000000489 -0.000001481 30 6 -0.000000149 0.000000148 -0.000001925 31 6 -0.000000447 0.000000322 -0.000002085 32 1 0.000000290 -0.000000496 -0.000000468 33 1 0.000000430 -0.000000617 0.000000647 34 1 0.000000652 -0.000000920 0.000000756 35 1 -0.000000584 0.000000781 -0.000000964 36 1 -0.000000487 0.000000701 -0.000000691 37 1 -0.000000290 0.000000290 -0.000001523 38 1 -0.000000449 0.000000621 0.000000887 39 1 -0.000000788 0.000001303 0.000000889 40 1 0.000000226 -0.000000281 0.000001284 41 1 -0.000000994 0.000001671 0.000001514 42 1 0.000000800 -0.000000969 0.000002165 43 1 0.000000957 -0.000001714 -0.000001520 44 1 -0.000000218 0.000000639 0.000003025 45 1 0.000000705 -0.000001209 -0.000002113 46 1 -0.000000417 0.000000553 -0.000000936 47 1 0.000000394 -0.000000822 -0.000002425 48 1 -0.000000729 0.000000994 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000034 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 16 17 18 41 DE= -3.59D-11 DEPred=-3.43D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00148 0.00256 0.00358 0.00371 0.00577 Eigenvalues --- 0.00750 0.01015 0.01293 0.01418 0.01516 Eigenvalues --- 0.01811 0.01883 0.01905 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02145 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02198 0.02210 0.02222 Eigenvalues --- 0.02241 0.02246 0.02256 0.02267 0.02287 Eigenvalues --- 0.02444 0.02492 0.02515 0.02805 0.04019 Eigenvalues --- 0.04864 0.05110 0.05261 0.05623 0.05672 Eigenvalues --- 0.05690 0.05802 0.06316 0.06637 0.06803 Eigenvalues --- 0.07888 0.08112 0.08438 0.09161 0.12687 Eigenvalues --- 0.14469 0.15347 0.15652 0.15945 0.15995 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16012 Eigenvalues --- 0.16060 0.16096 0.16262 0.16470 0.17067 Eigenvalues --- 0.17367 0.19574 0.20598 0.21872 0.22177 Eigenvalues --- 0.22649 0.22767 0.23253 0.23929 0.24015 Eigenvalues --- 0.24539 0.24635 0.24883 0.24990 0.24996 Eigenvalues --- 0.25267 0.25552 0.25873 0.26433 0.27457 Eigenvalues --- 0.28012 0.28867 0.29861 0.31398 0.32057 Eigenvalues --- 0.32725 0.33761 0.34223 0.34425 0.34457 Eigenvalues --- 0.34465 0.34611 0.34892 0.35202 0.35343 Eigenvalues --- 0.35362 0.35403 0.35473 0.35524 0.35557 Eigenvalues --- 0.35641 0.35894 0.35944 0.36070 0.36556 Eigenvalues --- 0.36898 0.41187 0.41761 0.42330 0.42818 Eigenvalues --- 0.43257 0.44792 0.45094 0.45344 0.46201 Eigenvalues --- 0.46528 0.46644 0.47342 0.47476 0.47720 Eigenvalues --- 0.48899 0.49224 0.49588 0.49883 0.52181 Eigenvalues --- 0.52727 0.53848 0.55167 0.56457 0.60672 Eigenvalues --- 0.64504 0.66142 1.26127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.57293487D-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: 0.55650 0.44350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 -0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00307 D80 -3.13599 -0.00000 -0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D84 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 0.00000 -0.00000 -0.00000 -0.00000 0.00329 D86 -3.12561 -0.00000 -0.00000 -0.00000 -0.00001 -3.12562 D87 3.12968 0.00000 0.00000 -0.00000 0.00000 3.12968 D88 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00077 D89 -2.96251 -0.00000 -0.00004 -0.00000 -0.00004 -2.96255 D90 0.18150 -0.00000 -0.00004 -0.00000 -0.00004 0.18146 D91 0.19486 -0.00000 -0.00004 -0.00000 -0.00005 0.19481 D92 -2.94432 -0.00000 -0.00004 -0.00000 -0.00005 -2.94437 D93 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 0.00000 0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 -0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 -0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D102 0.02424 -0.00000 -0.00001 -0.00000 -0.00001 0.02424 D103 0.00843 -0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 -0.00000 -0.00000 -0.00001 -3.11977 D105 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D106 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 -0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 -0.00000 -0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D120 -0.00511 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.815060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648163 2.625176 2 9 0 -3.559696 -0.992429 1.760089 3 9 0 -6.957357 -0.900080 -1.465842 4 8 0 -0.770165 0.263995 -1.213833 5 7 0 -2.124557 1.985148 0.756964 6 7 0 1.552755 -1.074004 0.258686 7 7 0 -1.844974 2.693609 -0.358466 8 7 0 -3.712056 3.486064 0.628943 9 7 0 8.602595 0.953137 -1.736085 10 6 0 -1.495268 -0.220712 -0.108243 11 6 0 -0.875458 -1.589148 0.299736 12 6 0 -1.368587 0.791864 1.058042 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802949 -2.541045 -0.895486 15 6 0 0.485724 -1.415525 0.911822 16 6 0 -3.933510 -0.789589 0.474204 17 6 0 -3.419596 -0.220221 -1.772637 18 6 0 2.651073 -0.970529 1.080287 19 6 0 -5.275006 -0.957516 0.170312 20 6 0 -4.755525 -0.378301 -2.129776 21 6 0 -3.245027 2.459668 1.321371 22 6 0 2.405817 -1.244608 2.403390 23 6 0 -5.663422 -0.744454 -1.145944 24 6 0 3.937305 -0.573021 0.495448 25 6 0 -2.825486 3.582296 -0.389075 26 6 0 5.135061 -0.651170 1.222387 27 6 0 3.973701 -0.098927 -0.824894 28 6 0 6.336397 -0.258336 0.654173 29 6 0 5.169958 0.295097 -1.404343 30 6 0 6.359049 0.218720 -0.665143 31 6 0 7.595660 0.623377 -1.255844 32 1 0 -1.536792 -2.013756 1.062278 33 1 0 -0.316018 1.058769 1.178596 34 1 0 -1.745617 0.384607 1.994853 35 1 0 -0.130032 -2.139140 -1.654286 36 1 0 -1.793305 -2.675585 -1.338457 37 1 0 -0.428775 -3.517759 -0.577800 38 1 0 -0.977621 1.215323 -1.288379 39 1 0 -2.687368 0.059911 -2.521815 40 1 0 -5.989042 -1.241740 0.934544 41 1 0 -5.094196 -0.222228 -3.148239 42 1 0 -3.669181 2.037177 2.221198 43 1 0 3.088556 -1.220881 3.241341 44 1 0 -2.892449 4.325224 -1.171657 45 1 0 5.134690 -1.033690 2.238188 46 1 0 3.046439 -0.042748 -1.385113 47 1 0 7.259818 -0.322968 1.220668 48 1 0 5.191914 0.663899 -2.424881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552181 4.266650 6.300787 0.000000 5 N 4.998656 3.454252 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058515 4.809295 7 N 5.875047 4.584258 6.346443 2.791038 1.350654 8 N 7.092625 4.621645 5.844515 4.736272 2.188445 9 N 9.346787 12.803507 15.672254 9.412561 11.061290 10 C 3.817811 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113493 6.370367 2.395020 3.813778 12 C 3.594702 2.911620 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952395 4.129158 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986043 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324369 17 C 6.229942 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247901 9.940305 4.300222 5.625584 19 C 6.547653 2.338995 2.347468 4.868423 4.350721 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880419 3.494061 5.730433 4.168115 1.341335 22 C 1.713245 6.005396 10.136996 5.044507 5.802269 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614476 11.074623 5.077648 6.584739 25 C 7.019096 5.107454 6.190596 3.989448 2.087004 26 C 4.705459 8.718049 12.390121 6.453246 7.737495 27 C 4.965801 8.014522 10.979103 4.773600 6.635842 28 C 6.079603 9.984718 13.477024 7.366512 8.753943 29 C 6.284878 9.374338 12.186221 5.943259 7.793424 30 C 6.760910 10.282517 13.387289 7.150441 8.781470 31 C 8.185866 11.668276 14.634047 8.373647 10.019403 32 H 2.798472 2.371116 6.083929 3.310067 4.053383 33 H 3.250918 3.881623 7.411986 2.561569 2.075275 34 H 3.284148 2.289591 6.386632 3.355848 2.058567 35 H 4.397639 4.973480 6.941408 2.525634 5.177065 36 H 4.823172 3.943874 5.462241 3.115041 5.120835 37 H 3.893229 4.652492 7.089657 3.850032 5.910944 38 H 5.149717 4.564476 6.345365 0.976535 2.468100 39 H 6.423642 4.494783 4.502162 2.329835 3.843655 40 H 6.965188 2.577868 2.610789 5.841185 5.037717 41 H 8.341817 5.199959 2.600252 4.761888 5.379765 42 H 5.772674 3.066451 5.747508 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078088 6.605096 44 H 7.962768 6.108829 6.626750 4.582515 3.128129 45 H 4.438876 8.707620 12.647343 6.961879 8.000255 46 H 4.889544 7.378023 10.040790 3.832740 5.953155 47 H 6.784793 10.853619 14.480278 8.411418 9.675170 48 H 7.108406 9.841143 12.287008 6.096963 8.087063 6 7 8 9 10 6 N 0.000000 7 N 5.110807 0.000000 8 N 6.974923 2.255872 0.000000 9 N 7.601885 10.680767 12.792956 0.000000 10 C 3.186408 2.945874 4.381527 10.295370 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557342 2.418693 3.596482 10.356526 1.549703 13 C 4.628483 3.311736 4.122443 11.724151 1.531746 14 C 3.005606 5.364309 6.863878 10.068773 2.546174 15 C 1.296835 4.891908 6.459640 8.860337 2.528328 16 C 5.497858 4.145840 4.284179 12.848206 2.570581 17 C 5.438703 3.601350 4.426021 12.079370 2.544257 18 C 1.375514 5.975814 7.781667 6.859523 4.378010 19 C 6.829327 5.037405 4.732711 14.137637 3.860945 20 C 6.781088 4.587535 4.861344 13.430082 3.839362 21 C 6.052674 2.199257 1.323277 12.328172 3.505694 22 C 2.314428 6.419239 7.934500 7.769517 4.751330 23 C 7.358995 5.198168 4.985512 14.378781 4.327197 24 C 2.448084 6.695879 8.660642 5.392016 5.477355 25 C 6.424152 1.323671 1.353376 11.803727 4.038715 26 C 3.733687 7.899843 9.784700 4.832199 6.776218 27 C 2.825934 6.470919 8.604456 4.833608 5.517069 28 C 4.868773 8.756383 10.723459 3.509510 7.868778 29 C 4.210019 7.487055 9.654361 3.510850 6.809638 30 C 5.062120 8.574679 10.666647 2.592255 7.886288 31 C 6.456903 9.706530 11.815746 1.163311 9.201872 32 H 3.327791 4.926740 5.930225 10.928882 2.141693 33 H 2.981152 2.715321 4.210339 9.383399 2.164176 34 H 4.002635 3.298404 3.918115 11.014927 2.202748 35 H 2.761476 5.289200 7.048897 9.264321 2.816822 36 H 4.038817 5.458141 6.746717 11.018188 2.762002 37 H 3.255473 6.374545 7.828773 10.143776 3.496915 38 H 3.746630 1.949967 4.038505 9.594255 1.929475 39 H 5.195728 3.510851 4.766108 11.352467 2.706507 40 H 7.573878 5.859365 5.256443 14.995521 4.724819 41 H 7.517620 5.180963 5.470726 13.819470 4.711035 42 H 6.387450 3.226964 2.153227 12.939541 3.905157 43 H 3.358048 7.254072 8.673424 7.739880 5.764677 44 H 7.138444 2.102534 2.148978 11.992731 4.873243 45 H 4.092715 8.327730 10.063934 5.636372 7.079761 46 H 2.448807 5.698033 7.885822 5.655602 4.721141 47 H 5.836097 9.720630 11.629312 3.489109 8.855959 48 H 4.844101 7.609704 9.827062 3.491539 7.132164 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839799 4.484744 17 C 3.555465 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389099 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735357 4.796125 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781163 2.437364 23 C 5.072288 5.065909 2.795582 5.187934 6.518952 24 C 4.922753 5.507442 6.977040 5.317690 3.577232 25 C 5.569642 3.464566 4.004486 6.468572 6.134710 26 C 6.152838 6.663842 8.283709 6.581563 4.721972 27 C 5.196143 5.734022 6.961833 5.365195 4.112858 28 C 7.342175 7.786707 9.376390 7.653918 5.969576 29 C 6.557539 7.004477 8.226420 6.631610 5.498445 30 C 7.519140 7.938150 9.354426 7.678775 6.297105 31 C 8.892409 9.259600 10.647782 8.982209 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183011 2.614591 34 H 2.743412 1.088863 2.863994 4.219256 3.064688 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706050 3.780896 3.728757 39 H 3.736786 3.884625 2.130158 3.600132 4.902580 40 H 5.164535 5.049693 3.426873 5.650908 6.477138 41 H 5.617362 5.709758 3.426457 5.372765 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558673 43 H 4.949956 5.355750 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796910 7.182474 6.979193 45 H 6.339401 6.856968 8.567337 6.880959 4.849529 46 H 4.539972 5.114494 6.099369 4.615086 3.703741 47 H 8.284567 8.701648 10.369800 8.625902 6.868582 48 H 7.022305 7.428816 8.464748 6.967719 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614893 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096971 6.825567 4.137983 4.716576 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591987 4.089786 7.271859 5.188734 4.737238 26 C 9.100434 9.074031 2.508461 10.467579 10.446776 27 C 8.042926 7.454782 2.477650 9.341639 8.830638 28 C 10.285213 10.053370 3.777619 11.642494 11.436586 29 C 9.358344 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850945 4.267309 11.723172 11.226546 31 C 11.743564 11.059593 5.696226 13.045582 12.422516 32 H 2.754755 3.846877 4.315884 3.985661 4.819146 33 H 4.122965 4.469652 3.596017 5.447349 5.720116 34 H 2.911698 4.166774 4.690810 4.193666 5.162765 35 H 4.562697 3.810182 4.071620 5.585352 4.972105 36 H 3.379823 2.976936 5.339479 4.165380 3.831246 37 H 4.564295 4.609382 4.327020 5.531769 5.566470 38 H 3.982919 2.873766 4.853447 5.031553 4.185707 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333536 4.594437 7.091796 3.969004 5.093687 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473022 4.615206 7.990424 5.948513 5.148998 45 H 9.241400 9.482840 2.740999 10.613373 10.831667 46 H 7.261854 6.480068 2.663699 8.514846 7.844601 47 H 11.227891 11.091452 4.656133 12.594750 12.473853 48 H 9.684559 8.681313 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839978 2.537070 9.741535 0.000000 25 C 2.088525 7.646136 5.229484 7.986513 0.000000 26 C 8.939406 3.032442 11.055538 1.403270 9.159113 27 C 7.953798 3.767315 9.664053 1.403350 7.744049 28 C 9.981803 4.413836 12.143821 2.424843 9.988940 29 C 9.106419 4.950757 10.886209 2.425339 8.704227 30 C 10.060138 5.213949 12.070571 2.799763 9.784965 31 C 11.293118 6.619202 13.329902 4.228706 10.867695 32 H 4.795489 4.234895 4.849376 5.688826 5.923087 33 H 3.249923 3.770152 6.103264 4.606537 3.888858 34 H 2.647203 4.478353 5.146706 5.954903 4.132124 35 H 6.301330 4.867798 5.729046 4.859765 6.449888 36 H 5.962635 5.803598 4.329450 6.373686 6.413097 37 H 6.875155 4.699960 5.951095 5.374569 7.496041 38 H 3.674278 5.579254 5.081116 5.526003 3.134632 39 H 4.565074 7.204162 3.375933 7.306899 4.120055 40 H 4.623816 8.522393 2.163736 9.958532 5.918732 41 H 5.530769 9.387014 2.146142 9.745127 5.218662 42 H 1.080783 6.907163 4.801261 8.224960 3.148450 43 H 7.572780 1.081137 9.801651 2.946188 8.439569 44 H 3.133656 8.477949 5.777593 8.568406 1.081138 45 H 9.124898 2.741993 11.319683 2.164045 9.569443 46 H 7.291755 4.025869 8.741354 2.147403 6.972270 47 H 10.867612 5.080313 13.144909 3.409922 10.934154 48 H 9.404317 5.892108 11.020774 3.410621 8.771560 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509694 8.385239 33 H 5.713148 4.874005 6.801794 6.111522 6.975785 34 H 7.000947 6.394949 8.217648 7.706343 8.531630 35 H 6.181464 4.657359 7.119067 5.837625 6.974674 36 H 7.658879 6.337293 8.712389 7.570754 8.677052 37 H 6.512624 5.579540 7.609806 6.823991 7.748772 38 H 6.866777 5.143702 7.709737 6.217153 7.430234 39 H 8.701441 6.875654 9.571652 7.939875 9.236347 40 H 11.143487 10.181253 12.367786 11.504588 12.536639 41 H 11.132117 9.361618 12.046497 10.424089 11.727618 42 H 9.259563 8.500310 10.384437 9.711321 10.592598 43 H 2.930687 4.310049 4.262440 5.311572 5.294260 44 H 9.743554 8.175413 10.464907 9.016566 10.134602 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289192 3.308206 0.000000 34 H 9.893609 2.581753 1.778910 0.000000 35 H 8.214413 3.061767 4.276264 4.721825 0.000000 36 H 9.952017 2.503468 4.739550 4.525264 1.775950 37 H 9.055403 2.485877 4.903290 4.856035 1.774447 38 H 8.593754 4.033015 2.558945 3.472682 3.479183 39 H 10.375975 4.297632 4.507113 4.625215 3.482585 40 H 13.885986 4.520493 6.126591 4.666468 6.468027 41 H 12.858019 5.795959 6.572172 6.167059 5.527148 42 H 11.873723 4.722312 3.645271 2.546040 6.707203 43 H 6.628721 5.174051 4.587247 5.244097 5.930402 44 H 11.122553 6.856452 4.778223 5.183673 7.046408 45 H 4.583721 6.844849 5.933914 7.029182 6.640081 46 H 4.599548 5.557032 4.369446 5.879677 3.815400 47 H 2.672353 8.959029 7.700926 9.066305 8.134724 48 H 2.673253 8.037761 6.593807 8.230516 6.064153 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817491 0.000000 39 H 3.111692 4.656196 2.404074 0.000000 40 H 4.982636 6.195483 6.007736 4.953965 0.000000 41 H 4.493345 6.263691 4.740444 2.502964 4.302240 42 H 6.196788 7.013696 4.498563 5.231606 4.217646 43 H 6.850057 5.677420 6.556466 8.259279 9.366138 44 H 7.088531 8.242253 3.653994 4.478602 6.709401 45 H 7.967768 6.712118 7.406422 9.221615 11.201794 46 H 5.509731 4.980419 4.217246 5.846296 9.405228 47 H 9.697575 8.517960 8.747404 10.634815 13.283761 48 H 7.818297 7.245007 6.297529 7.902992 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997201 0.000000 43 H 10.429835 7.571172 0.000000 44 H 5.425300 4.165325 9.273955 0.000000 45 H 11.588881 9.324090 2.286487 10.236209 0.000000 46 H 8.331312 7.901336 4.774290 7.375306 4.297798 47 H 13.104165 11.225612 4.721101 11.419170 2.461024 48 H 10.349518 10.099057 6.331080 8.962857 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641442280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098395823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3095 1660. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000749 -0.000001330 -0.000001010 2 9 0.000000562 -0.000000767 0.000000736 3 9 -0.000000401 0.000000925 0.000001803 4 8 -0.000000333 0.000000573 0.000000443 5 7 0.000000323 -0.000000407 0.000001778 6 7 -0.000000007 -0.000000210 -0.000000929 7 7 0.000000034 0.000000315 0.000001769 8 7 0.000000446 -0.000000314 0.000002915 9 7 -0.000000478 0.000000573 -0.000002246 10 6 0.000000018 0.000000082 0.000000318 11 6 0.000000083 -0.000000131 -0.000000435 12 6 0.000000425 -0.000000588 0.000000824 13 6 -0.000000098 0.000000330 0.000000820 14 6 -0.000000336 0.000000459 -0.000000946 15 6 0.000000329 -0.000000433 -0.000000885 16 6 0.000000037 -0.000000124 0.000000846 17 6 -0.000000594 0.000000953 0.000000926 18 6 0.000000290 -0.000000613 -0.000001397 19 6 0.000000027 0.000000077 0.000001183 20 6 -0.000000699 0.000001157 0.000001357 21 6 0.000000317 -0.000000350 0.000002178 22 6 0.000000730 -0.000001248 -0.000001321 23 6 -0.000000417 0.000000705 0.000001468 24 6 0.000000143 -0.000000376 -0.000001516 25 6 -0.000000112 0.000000292 0.000002691 26 6 0.000000417 -0.000000770 -0.000001924 27 6 -0.000000208 0.000000292 -0.000001301 28 6 0.000000237 -0.000000472 -0.000002284 29 6 -0.000000308 0.000000507 -0.000001382 30 6 -0.000000124 0.000000131 -0.000001912 31 6 -0.000000605 0.000000276 -0.000001951 32 1 0.000000272 -0.000000479 -0.000000461 33 1 0.000000440 -0.000000574 0.000000634 34 1 0.000000639 -0.000000917 0.000000785 35 1 -0.000000588 0.000000785 -0.000000966 36 1 -0.000000508 0.000000684 -0.000000719 37 1 -0.000000285 0.000000276 -0.000001551 38 1 -0.000000400 0.000000649 0.000000924 39 1 -0.000000775 0.000001302 0.000000886 40 1 0.000000275 -0.000000274 0.000001300 41 1 -0.000000977 0.000001669 0.000001535 42 1 0.000000807 -0.000001004 0.000002162 43 1 0.000001021 -0.000001684 -0.000001493 44 1 -0.000000209 0.000000617 0.000003053 45 1 0.000000682 -0.000001281 -0.000002073 46 1 -0.000000441 0.000000568 -0.000000947 47 1 0.000000352 -0.000000852 -0.000002427 48 1 -0.000000753 0.000000999 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003053 RMS 0.000001025 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 0.000000035 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 16 17 18 42 DE= 2.68D-11 DEPred=-1.82D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00167 0.00278 0.00345 0.00379 0.00572 Eigenvalues --- 0.00755 0.01014 0.01240 0.01417 0.01516 Eigenvalues --- 0.01811 0.01885 0.01899 0.02048 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02198 0.02211 0.02222 Eigenvalues --- 0.02240 0.02245 0.02256 0.02266 0.02286 Eigenvalues --- 0.02447 0.02492 0.02514 0.02803 0.04016 Eigenvalues --- 0.04863 0.05114 0.05258 0.05614 0.05670 Eigenvalues --- 0.05690 0.05788 0.06273 0.06616 0.06798 Eigenvalues --- 0.07877 0.08085 0.08416 0.09161 0.12675 Eigenvalues --- 0.14385 0.15256 0.15621 0.15942 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16066 0.16101 0.16263 0.16466 0.17067 Eigenvalues --- 0.17325 0.19579 0.20656 0.21794 0.22169 Eigenvalues --- 0.22625 0.22751 0.23239 0.23908 0.24005 Eigenvalues --- 0.24501 0.24636 0.24882 0.24989 0.24994 Eigenvalues --- 0.25265 0.25556 0.25869 0.26424 0.27443 Eigenvalues --- 0.28018 0.28855 0.29865 0.31400 0.32032 Eigenvalues --- 0.32710 0.33717 0.34223 0.34424 0.34459 Eigenvalues --- 0.34462 0.34612 0.34892 0.35197 0.35342 Eigenvalues --- 0.35369 0.35410 0.35476 0.35526 0.35560 Eigenvalues --- 0.35646 0.35895 0.35951 0.36057 0.36574 Eigenvalues --- 0.36903 0.41026 0.41671 0.42321 0.42802 Eigenvalues --- 0.43372 0.44734 0.45156 0.45332 0.46169 Eigenvalues --- 0.46521 0.46534 0.47340 0.47468 0.47663 Eigenvalues --- 0.48770 0.49187 0.49596 0.49818 0.52224 Eigenvalues --- 0.52719 0.53824 0.55147 0.56483 0.60624 Eigenvalues --- 0.64535 0.66094 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.33696980D-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= 1.66754265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 -0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94027 A16 1.94539 0.00000 0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 -0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 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-0.00511 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.991971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755618 -1.648167 2.625179 2 9 0 -3.559695 -0.992415 1.760096 3 9 0 -6.957359 -0.900081 -1.465832 4 8 0 -0.770165 0.263983 -1.213839 5 7 0 -2.124549 1.985151 0.756950 6 7 0 1.552753 -1.074006 0.258688 7 7 0 -1.844965 2.693605 -0.358483 8 7 0 -3.712047 3.486067 0.628920 9 7 0 8.602588 0.953161 -1.736076 10 6 0 -1.495267 -0.220716 -0.108245 11 6 0 -0.875459 -1.589152 0.299742 12 6 0 -1.368582 0.791866 1.058034 13 6 0 -2.971496 -0.418796 -0.465679 14 6 0 -0.802954 -2.541055 -0.895475 15 6 0 0.485723 -1.415528 0.911826 16 6 0 -3.933510 -0.789583 0.474210 17 6 0 -3.419597 -0.220232 -1.772636 18 6 0 2.651072 -0.970532 1.080289 19 6 0 -5.275007 -0.957509 0.170321 20 6 0 -4.755527 -0.378311 -2.129772 21 6 0 -3.245020 2.459674 1.321354 22 6 0 2.405818 -1.244613 2.403391 23 6 0 -5.663424 -0.744455 -1.145936 24 6 0 3.937303 -0.573021 0.495449 25 6 0 -2.825477 3.582293 -0.389097 26 6 0 5.135065 -0.651213 1.222373 27 6 0 3.973691 -0.098879 -0.824875 28 6 0 6.336400 -0.258373 0.654161 29 6 0 5.169946 0.295151 -1.404323 30 6 0 6.359044 0.218733 -0.665137 31 6 0 7.595654 0.623396 -1.255836 32 1 0 -1.536794 -2.013753 1.062286 33 1 0 -0.316011 1.058769 1.178585 34 1 0 -1.745610 0.384616 1.994848 35 1 0 -0.130035 -2.139155 -1.654278 36 1 0 -1.793309 -2.675595 -1.338446 37 1 0 -0.428782 -3.517768 -0.577784 38 1 0 -0.977619 1.215311 -1.288390 39 1 0 -2.687369 0.059893 -2.521817 40 1 0 -5.989043 -1.241726 0.934556 41 1 0 -5.094199 -0.222245 -3.148236 42 1 0 -3.669175 2.037188 2.221182 43 1 0 3.088559 -1.220883 3.241341 44 1 0 -2.892438 4.325217 -1.171684 45 1 0 5.134700 -1.033774 2.238158 46 1 0 3.046423 -0.042668 -1.385083 47 1 0 7.259827 -0.323040 1.220642 48 1 0 5.191897 0.663992 -2.424846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998664 3.454250 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809289 7 N 5.875054 4.584258 6.346446 2.791038 1.350654 8 N 7.092633 4.621641 5.844512 4.736270 2.188445 9 N 9.346785 12.803500 15.672252 9.412555 11.061268 10 C 3.817815 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370367 2.395020 3.813778 12 C 3.594709 2.911619 6.361369 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129161 6.394905 2.823237 4.996365 15 C 1.750012 4.154996 7.830607 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324368 17 C 6.229944 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247899 9.940304 4.300222 5.625581 19 C 6.547654 2.338995 2.347467 4.868423 4.350720 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880427 3.494057 5.730430 4.168114 1.341335 22 C 1.713245 6.005396 10.136996 5.044511 5.802273 23 C 7.499473 3.596134 1.341947 4.996552 4.857505 24 C 3.976784 7.614473 11.074622 5.077647 6.584730 25 C 7.019104 5.107452 6.190597 3.989447 2.087005 26 C 4.705459 8.718051 12.390121 6.453251 7.737508 27 C 4.965800 8.014511 10.979099 4.773587 6.635803 28 C 6.079603 9.984719 13.477025 7.366515 8.753949 29 C 6.284876 9.374327 12.186217 5.943246 7.793385 30 C 6.760909 10.282511 13.387287 7.150437 8.781453 31 C 8.185864 11.668269 14.634045 8.373641 10.019383 32 H 2.798471 2.371118 6.083928 3.310068 4.053384 33 H 3.250927 3.881623 7.411986 2.561569 2.075275 34 H 3.284154 2.289591 6.386633 3.355849 2.058567 35 H 4.397636 4.973482 6.941410 2.525633 5.177065 36 H 4.823170 3.943878 5.462242 3.115039 5.120835 37 H 3.893223 4.652495 7.089657 3.850032 5.910944 38 H 5.149722 4.564476 6.345366 0.976535 2.468100 39 H 6.423644 4.494784 4.502162 2.329835 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037717 41 H 8.341818 5.199959 2.600252 4.761887 5.379767 42 H 5.772681 3.066444 5.747502 4.831965 2.128979 43 H 2.450477 6.815098 11.098687 6.078092 6.605100 44 H 7.962775 6.108827 6.626751 4.582515 3.128129 45 H 4.438877 8.707627 12.647344 6.961889 8.000286 46 H 4.889542 7.378006 10.040784 3.832715 5.953092 47 H 6.784794 10.853623 14.480280 8.411425 9.675188 48 H 7.108404 9.841127 12.287003 6.096944 8.087006 6 7 8 9 10 6 N 0.000000 7 N 5.110801 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601885 10.680743 12.792930 0.000000 10 C 3.186404 2.945875 4.381525 10.295363 0.000000 11 C 2.482595 4.440181 5.823438 10.022040 1.556673 12 C 3.557335 2.418693 3.596482 10.356510 1.549703 13 C 4.628481 3.311738 4.122441 11.724145 1.531746 14 C 3.005608 5.364310 6.863877 10.068782 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497856 4.145841 4.284175 12.848200 2.570581 17 C 5.438702 3.601353 4.426020 12.079367 2.544257 18 C 1.375514 5.975810 7.781663 6.859523 4.378009 19 C 6.829326 5.037406 4.732708 14.137632 3.860945 20 C 6.781087 4.587538 4.861342 13.430080 3.839362 21 C 6.052667 2.199257 1.323277 12.328149 3.505693 22 C 2.314428 6.419242 7.934504 7.769514 4.751331 23 C 7.358993 5.198170 4.985509 14.378778 4.327197 24 C 2.448084 6.695869 8.660633 5.392015 5.477352 25 C 6.424146 1.323672 1.353376 11.803700 4.038714 26 C 3.733684 7.899857 9.784716 4.832199 6.776221 27 C 2.825937 6.470877 8.604413 4.833607 5.517056 28 C 4.868771 8.756390 10.723468 3.509509 7.868780 29 C 4.210022 7.487011 9.654316 3.510850 6.809626 30 C 5.062120 8.574660 10.666627 2.592254 7.886282 31 C 6.456904 9.706508 11.815722 1.163311 9.201866 32 H 3.327792 4.926741 5.930224 10.928883 2.141693 33 H 2.981144 2.715321 4.210340 9.383379 2.164176 34 H 4.002628 3.298404 3.918116 11.014910 2.202748 35 H 2.761478 5.289201 7.048895 9.264330 2.816822 36 H 4.038819 5.458142 6.746715 11.018197 2.762002 37 H 3.255478 6.374545 7.828772 10.143791 3.496914 38 H 3.746626 1.949967 4.038503 9.594243 1.929475 39 H 5.195727 3.510855 4.766107 11.352465 2.706507 40 H 7.573877 5.859365 5.256438 14.995515 4.724819 41 H 7.517619 5.180967 5.470724 13.819469 4.711035 42 H 6.387444 3.226964 2.153227 12.939519 3.905155 43 H 3.358048 7.254075 8.673428 7.739875 5.764679 44 H 7.138438 2.102534 2.148978 11.992703 4.873242 45 H 4.092709 8.327763 10.063973 5.636373 7.079770 46 H 2.448815 5.697963 7.885753 5.655602 4.721120 47 H 5.836094 9.720649 11.629336 3.489109 8.855963 48 H 4.844106 7.609639 9.826994 3.491538 7.132146 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664473 4.389095 5.857277 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801198 2.524270 3.399102 5.990435 5.394751 22 C 3.912906 4.494811 6.150532 4.781161 2.437365 23 C 5.072287 5.065909 2.795582 5.187935 6.518951 24 C 4.922753 5.507434 6.977037 5.317693 3.577232 25 C 5.569642 3.464566 4.004485 6.468571 6.134709 26 C 6.152835 6.663851 8.283711 6.581553 4.721970 27 C 5.196146 5.733991 6.961824 5.365216 4.112860 28 C 7.342173 7.786711 9.376391 7.653913 5.969575 29 C 6.557542 7.004447 8.226412 6.631630 5.498447 30 C 7.519141 7.938136 9.354422 7.678782 6.297105 31 C 8.892410 9.259584 10.647777 8.982217 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236366 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650910 6.477137 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964586 2.862947 3.706459 6.236112 5.558671 43 H 4.949956 5.355753 7.149098 5.830949 3.498468 44 H 6.419739 4.447285 4.796910 7.182473 6.979192 45 H 6.339394 6.856992 8.567342 6.880936 4.849524 46 H 4.539979 5.114444 6.099355 4.615123 3.703745 47 H 8.284563 8.701661 10.369803 8.625890 6.868580 48 H 7.022311 7.428775 8.464735 6.967749 6.132362 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749455 0.000000 19 C 1.385699 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427731 4.096969 6.825564 4.137979 4.716573 22 C 6.641978 7.240444 1.373270 8.004006 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873820 7.706662 1.467802 9.226060 9.082675 25 C 4.591986 4.089787 7.271856 5.188733 4.737239 26 C 9.100436 9.074032 2.508461 10.467580 10.446778 27 C 8.042917 7.454776 2.477650 9.341631 8.830634 28 C 10.285213 10.053372 3.777618 11.642494 11.436587 29 C 9.358335 8.612870 3.757656 10.636997 9.974710 30 C 10.404397 9.850942 4.267309 11.723169 11.226545 31 C 11.743559 11.059590 5.696225 13.045578 12.422514 32 H 2.754755 3.846876 4.315884 3.985661 4.819144 33 H 4.122965 4.469653 3.596013 5.447349 5.720116 34 H 2.911698 4.166775 4.690806 4.193667 5.162766 35 H 4.562699 3.810183 4.071620 5.585354 4.972106 36 H 3.379826 2.976935 5.339480 4.165383 3.831246 37 H 4.564297 4.609381 4.327022 5.531771 5.566470 38 H 3.982919 2.873767 4.853446 5.031554 4.185708 39 H 3.354199 1.084389 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645598 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333529 4.594434 7.091793 3.968998 5.093682 43 H 7.559926 8.276313 2.219058 8.913459 9.544028 44 H 5.473021 4.615208 7.990421 5.948512 5.149001 45 H 9.241405 9.482844 2.740998 10.613377 10.831668 46 H 7.261840 6.480058 2.663699 8.514835 7.844594 47 H 11.227894 11.091456 4.656133 12.594753 12.473855 48 H 9.684547 8.681305 4.627465 10.905055 10.006233 21 22 23 24 25 21 C 0.000000 22 C 6.842844 0.000000 23 C 4.711968 8.829527 0.000000 24 C 7.839969 2.537070 9.741534 0.000000 25 C 2.088525 7.646140 5.229484 7.986504 0.000000 26 C 8.939420 3.032444 11.055539 1.403270 9.159128 27 C 7.953759 3.767311 9.664048 1.403350 7.744005 28 C 9.981810 4.413836 12.143821 2.424843 9.988949 29 C 9.106378 4.950754 10.886204 2.425338 8.704181 30 C 10.060120 5.213947 12.070569 2.799762 9.784946 31 C 11.293097 6.619199 13.329900 4.228705 10.867671 32 H 4.795488 4.234895 4.849375 5.688827 5.923086 33 H 3.249924 3.770156 6.103264 4.606527 3.888858 34 H 2.647204 4.478354 5.146707 5.954894 4.132124 35 H 6.301329 4.867796 5.729048 4.859767 6.449888 36 H 5.962633 5.803597 4.329451 6.373688 6.413096 37 H 6.875154 4.699958 5.951095 5.374575 7.496040 38 H 3.674277 5.579258 5.081117 5.525999 3.134631 39 H 4.565072 7.204164 3.375933 7.306898 4.120057 40 H 4.623812 8.522393 2.163736 9.958529 5.918730 41 H 5.530767 9.387015 2.146142 9.745127 5.218664 42 H 1.080783 6.907167 4.801256 8.224952 3.148450 43 H 7.572785 1.081137 9.801652 2.946186 8.439573 44 H 3.133656 8.477953 5.777594 8.568397 1.081138 45 H 9.124934 2.741998 11.319685 2.164045 9.569481 46 H 7.291692 4.025864 8.741346 2.147403 6.972198 47 H 10.867633 5.080314 13.144911 3.409922 10.934178 48 H 9.404257 5.892104 11.020767 3.410621 8.771490 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452315 1.428944 32 H 6.811450 6.131359 8.076826 7.509698 8.385240 33 H 5.713159 4.873966 6.801798 6.111485 6.975768 34 H 7.000954 6.394921 8.217650 7.706315 8.531616 35 H 6.181454 4.657382 7.119060 5.837647 6.974682 36 H 7.658870 6.337311 8.712383 7.570773 8.677059 37 H 6.512610 5.579572 7.609798 6.824022 7.748784 38 H 6.866785 5.143676 7.709742 6.217128 7.430224 39 H 8.701443 6.875649 9.571653 7.939871 9.236346 40 H 11.143488 10.181245 12.367786 11.504580 12.536634 41 H 11.132118 9.361615 12.046498 10.424087 11.727617 42 H 9.259576 8.500273 10.384444 9.711284 10.592582 43 H 2.930690 4.310043 4.262441 5.311565 5.294256 44 H 9.743570 8.175367 10.464916 9.016517 10.134581 45 H 1.085437 3.406486 2.134099 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411774 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289174 3.308207 0.000000 34 H 9.893593 2.581753 1.778910 0.000000 35 H 8.214421 3.061767 4.276262 4.721824 0.000000 36 H 9.952025 2.503468 4.739550 4.525264 1.775950 37 H 9.055416 2.485877 4.903289 4.856035 1.774447 38 H 8.593743 4.033015 2.558944 3.472681 3.479183 39 H 10.375973 4.297630 4.507113 4.625215 3.482584 40 H 13.885981 4.520493 6.126591 4.666468 6.468030 41 H 12.858018 5.795957 6.572172 6.167060 5.527149 42 H 11.873703 4.722310 3.645273 2.546040 6.707201 43 H 6.628716 5.174052 4.587251 5.244098 5.930401 44 H 11.122528 6.856452 4.778223 5.183674 7.046408 45 H 4.583722 6.844842 5.933944 7.029203 6.640058 46 H 4.599548 5.557038 4.369385 5.879634 3.815444 47 H 2.672352 8.959025 7.700941 9.066315 8.134710 48 H 2.673253 8.037767 6.593756 8.230477 6.064187 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111688 4.656194 2.404076 0.000000 40 H 4.982639 6.195485 6.007736 4.953965 0.000000 41 H 4.493343 6.263690 4.740446 2.502964 4.302240 42 H 6.196785 7.013693 4.498561 5.231604 4.217638 43 H 6.850056 5.677418 6.556470 8.259281 9.366138 44 H 7.088530 8.242253 3.653993 4.478604 6.709400 45 H 7.967747 6.712085 7.406441 9.221618 11.201798 46 H 5.509763 4.980472 4.217200 5.846286 9.405217 47 H 9.697563 8.517942 8.747415 10.634818 13.283764 48 H 7.818325 7.245052 6.297492 7.902985 11.829233 41 42 43 44 45 41 H 0.000000 42 H 5.997198 0.000000 43 H 10.429836 7.571176 0.000000 44 H 5.425303 4.165325 9.273960 0.000000 45 H 11.588882 9.324125 2.286500 10.236247 0.000000 46 H 8.331307 7.901279 4.774282 7.375231 4.297798 47 H 13.104167 11.225633 4.721104 11.419195 2.461026 48 H 10.349515 10.099002 6.331071 8.962782 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2645199769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2102153059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2243 2108. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000913 -0.000001319 -0.000001071 2 9 0.000000534 -0.000000750 0.000000629 3 9 -0.000000532 0.000000907 0.000001772 4 8 -0.000000325 0.000000628 0.000000465 5 7 0.000000225 -0.000000159 0.000001543 6 7 0.000000110 -0.000000137 -0.000001111 7 7 -0.000000112 0.000000115 0.000002043 8 7 0.000000122 -0.000000207 0.000002994 9 7 -0.000000565 0.000000534 -0.000002198 10 6 -0.000000145 0.000000083 0.000000378 11 6 -0.000000024 -0.000000064 -0.000000568 12 6 0.000000356 -0.000000447 0.000000877 13 6 -0.000000222 0.000000294 0.000000700 14 6 -0.000000353 0.000000420 -0.000000966 15 6 0.000000166 -0.000000513 -0.000000678 16 6 0.000000248 -0.000000111 0.000000832 17 6 -0.000000451 0.000000936 0.000001140 18 6 0.000000380 -0.000000669 -0.000001118 19 6 0.000000058 0.000000052 0.000001291 20 6 -0.000000627 0.000001187 0.000001294 21 6 0.000000699 -0.000000680 0.000002279 22 6 0.000000700 -0.000001239 -0.000001345 23 6 -0.000000405 0.000000718 0.000001444 24 6 0.000000188 -0.000000390 -0.000001448 25 6 0.000000257 0.000000225 0.000002539 26 6 0.000000321 -0.000000769 -0.000001899 27 6 -0.000000274 0.000000235 -0.000001266 28 6 0.000000146 -0.000000563 -0.000001971 29 6 -0.000000493 0.000000499 -0.000001565 30 6 -0.000000223 0.000000105 -0.000001868 31 6 -0.000000138 0.000000435 -0.000002192 32 1 0.000000288 -0.000000480 -0.000000450 33 1 0.000000413 -0.000000590 0.000000643 34 1 0.000000665 -0.000000910 0.000000739 35 1 -0.000000581 0.000000790 -0.000000971 36 1 -0.000000480 0.000000691 -0.000000704 37 1 -0.000000276 0.000000266 -0.000001549 38 1 -0.000000378 0.000000638 0.000000884 39 1 -0.000000828 0.000001293 0.000000896 40 1 0.000000245 -0.000000286 0.000001314 41 1 -0.000000997 0.000001675 0.000001510 42 1 0.000000774 -0.000000963 0.000002156 43 1 0.000000936 -0.000001687 -0.000001590 44 1 -0.000000255 0.000000695 0.000003006 45 1 0.000000697 -0.000001216 -0.000002120 46 1 -0.000000441 0.000000549 -0.000000988 47 1 0.000000412 -0.000000816 -0.000002407 48 1 -0.000000727 0.000000993 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003006 RMS 0.000001025 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 0.000000046 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 16 17 18 43 DE= -2.73D-11 DEPred=-6.99D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00146 0.00255 0.00358 0.00374 0.00574 Eigenvalues --- 0.00748 0.01018 0.01289 0.01420 0.01516 Eigenvalues --- 0.01811 0.01884 0.01911 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02143 0.02164 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02210 0.02222 Eigenvalues --- 0.02242 0.02247 0.02256 0.02268 0.02299 Eigenvalues --- 0.02448 0.02490 0.02514 0.02805 0.04021 Eigenvalues --- 0.04863 0.05097 0.05262 0.05623 0.05671 Eigenvalues --- 0.05690 0.05804 0.06323 0.06638 0.06805 Eigenvalues --- 0.07895 0.08105 0.08440 0.09163 0.12662 Eigenvalues --- 0.14502 0.15333 0.15578 0.15945 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16013 Eigenvalues --- 0.16060 0.16099 0.16261 0.16476 0.17068 Eigenvalues --- 0.17352 0.19571 0.20575 0.21858 0.22172 Eigenvalues --- 0.22644 0.22759 0.23251 0.23913 0.24022 Eigenvalues --- 0.24533 0.24636 0.24888 0.24988 0.24996 Eigenvalues --- 0.25259 0.25555 0.25871 0.26463 0.27436 Eigenvalues --- 0.28034 0.28857 0.29877 0.31394 0.32046 Eigenvalues --- 0.32757 0.33715 0.34222 0.34408 0.34454 Eigenvalues --- 0.34462 0.34613 0.34891 0.35174 0.35343 Eigenvalues --- 0.35359 0.35405 0.35471 0.35521 0.35558 Eigenvalues --- 0.35652 0.35895 0.35939 0.36068 0.36521 Eigenvalues --- 0.36902 0.41219 0.41792 0.42347 0.42810 Eigenvalues --- 0.43272 0.44761 0.45131 0.45352 0.46162 Eigenvalues --- 0.46525 0.46711 0.47347 0.47483 0.47750 Eigenvalues --- 0.48958 0.49289 0.49582 0.49876 0.52201 Eigenvalues --- 0.52702 0.53863 0.55162 0.56488 0.60718 Eigenvalues --- 0.64367 0.66115 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.35879803D-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= 1.45514019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 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-3.13076 D102 0.02424 -0.00000 0.00000 -0.00001 -0.00001 0.02423 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 0.00000 -0.00001 -0.00001 -3.11977 D105 3.13241 0.00000 0.00000 0.00001 0.00001 3.13242 D106 -0.00570 -0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00001 0.00001 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D120 -0.00511 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.884392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648138 2.625174 2 9 0 -3.559701 -0.992436 1.760081 3 9 0 -6.957347 -0.900084 -1.465866 4 8 0 -0.770162 0.264023 -1.213817 5 7 0 -2.124573 1.985147 0.756993 6 7 0 1.552761 -1.074001 0.258681 7 7 0 -1.844998 2.693621 -0.358430 8 7 0 -3.712097 3.486038 0.628977 9 7 0 8.602613 0.953080 -1.736104 10 6 0 -1.495268 -0.220699 -0.108237 11 6 0 -0.875454 -1.589138 0.299730 12 6 0 -1.368595 0.791866 1.058059 13 6 0 -2.971493 -0.418784 -0.465683 14 6 0 -0.802941 -2.541024 -0.895500 15 6 0 0.485727 -1.415515 0.911818 16 6 0 -3.933510 -0.789590 0.474195 17 6 0 -3.419588 -0.220205 -1.772640 18 6 0 2.651077 -0.970519 1.080285 19 6 0 -5.275004 -0.957522 0.170296 20 6 0 -4.755515 -0.378289 -2.129786 21 6 0 -3.245055 2.459643 1.321399 22 6 0 2.405816 -1.244585 2.403389 23 6 0 -5.663415 -0.744453 -1.145961 24 6 0 3.937311 -0.573022 0.495444 25 6 0 -2.825524 3.582293 -0.389036 26 6 0 5.135058 -0.651114 1.222404 27 6 0 3.973720 -0.098995 -0.824922 28 6 0 6.336397 -0.258295 0.654187 29 6 0 5.169979 0.295014 -1.404376 30 6 0 6.359061 0.218692 -0.665155 31 6 0 7.595676 0.623333 -1.255860 32 1 0 -1.536787 -2.013753 1.062268 33 1 0 -0.316026 1.058777 1.178613 34 1 0 -1.745618 0.384598 1.994868 35 1 0 -0.130025 -2.139110 -1.654297 36 1 0 -1.793296 -2.675563 -1.338474 37 1 0 -0.428764 -3.517739 -0.577822 38 1 0 -0.977630 1.215349 -1.288360 39 1 0 -2.687359 0.059935 -2.521813 40 1 0 -5.989043 -1.241754 0.934522 41 1 0 -5.094181 -0.222212 -3.148250 42 1 0 -3.669205 2.037137 2.221220 43 1 0 3.088552 -1.220856 3.241342 44 1 0 -2.892495 4.325226 -1.171612 45 1 0 5.134680 -1.033577 2.238227 46 1 0 3.046465 -0.042858 -1.385157 47 1 0 7.259811 -0.322883 1.220698 48 1 0 5.191945 0.663762 -2.424933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552166 4.266648 6.300788 0.000000 5 N 4.998635 3.454240 6.051558 2.946318 0.000000 6 N 2.562297 5.328989 8.684829 3.058518 4.809313 7 N 5.875028 4.584245 6.346435 2.791040 1.350654 8 N 7.092603 4.621617 5.844491 4.736270 2.188445 9 N 9.346788 12.803524 15.672256 9.412572 11.061340 10 C 3.817800 2.889303 5.669129 1.408205 2.451613 11 C 2.841049 3.113497 6.370365 2.395019 3.813778 12 C 3.594682 2.911617 6.361371 2.407938 1.444322 13 C 4.995603 2.372570 4.137517 2.423177 2.826852 14 C 3.952403 4.129160 6.394897 2.823240 4.996365 15 C 1.750012 4.155001 7.830607 2.986039 4.289771 16 C 5.229887 1.354393 3.594390 3.737145 3.324363 17 C 6.229935 3.618852 3.615534 2.750675 3.597177 18 C 2.537444 6.247909 9.940304 4.300218 5.625594 19 C 6.547653 2.338995 2.347467 4.868423 4.350716 20 C 7.388824 4.115605 2.358203 4.139396 4.565213 21 C 5.880397 3.494037 5.730421 4.168113 1.341335 22 C 1.713244 6.005400 10.136994 5.044494 5.802260 23 C 7.499470 3.596134 1.341947 4.996554 4.857504 24 C 3.976784 7.614487 11.074624 5.077650 6.584761 25 C 7.019076 5.107432 6.190576 3.989447 2.087005 26 C 4.705458 8.718052 12.390119 6.453238 7.737489 27 C 4.965803 8.014544 10.979107 4.773620 6.635909 28 C 6.079603 9.984724 13.477023 7.366508 8.753949 29 C 6.284880 9.374360 12.186225 5.943278 7.793495 30 C 6.760911 10.282531 13.387290 7.150449 8.781511 31 C 8.185867 11.668292 14.634048 8.373656 10.019449 32 H 2.798474 2.371121 6.083929 3.310067 4.053380 33 H 3.250899 3.881624 7.411987 2.561562 2.075275 34 H 3.284124 2.289595 6.386643 3.355848 2.058567 35 H 4.397646 4.973482 6.941399 2.525638 5.177068 36 H 4.823179 3.943874 5.462232 3.115045 5.120834 37 H 3.893244 4.652495 7.089650 3.850034 5.910943 38 H 5.149703 4.564470 6.345359 0.976535 2.468104 39 H 6.423633 4.494784 4.502162 2.329838 3.843662 40 H 6.965190 2.577869 2.610788 5.841185 5.037711 41 H 8.341811 5.199959 2.600252 4.761889 5.379769 42 H 5.772649 3.066423 5.747499 4.831962 2.128978 43 H 2.450475 6.815100 11.098684 6.078075 6.605083 44 H 7.962749 6.108806 6.626724 4.582515 3.128129 45 H 4.438875 8.707616 12.647341 6.961863 8.000219 46 H 4.889547 7.378052 10.040797 3.832776 5.953255 47 H 6.784793 10.853621 14.480275 8.411409 9.675159 48 H 7.108409 9.841171 12.287014 6.096993 8.087160 6 7 8 9 10 6 N 0.000000 7 N 5.110828 0.000000 8 N 6.974941 2.255872 0.000000 9 N 7.601884 10.680826 12.793029 0.000000 10 C 3.186414 2.945873 4.381519 10.295384 0.000000 11 C 2.482595 4.440182 5.823431 10.022038 1.556673 12 C 3.557356 2.418693 3.596481 10.356560 1.549703 13 C 4.628487 3.311730 4.122427 11.724160 1.531746 14 C 3.005599 5.364311 6.863868 10.068755 2.546175 15 C 1.296835 4.891912 6.459639 8.860337 2.528327 16 C 5.497864 4.145829 4.284153 12.848218 2.570581 17 C 5.438702 3.601348 4.426010 12.079373 2.544257 18 C 1.375514 5.975827 7.781681 6.859524 4.378012 19 C 6.829331 5.037394 4.732683 14.137646 3.860944 20 C 6.781086 4.587531 4.861329 13.430083 3.839362 21 C 6.052690 2.199257 1.323276 12.328232 3.505688 22 C 2.314428 6.419232 7.934494 7.769519 4.751323 23 C 7.358995 5.198160 4.985489 14.378785 4.327197 24 C 2.448084 6.695906 8.660672 5.392016 5.477361 25 C 6.424172 1.323671 1.353377 11.803799 4.038710 26 C 3.733691 7.899840 9.784699 4.832199 6.776215 27 C 2.825929 6.470997 8.604538 4.833608 5.517090 28 C 4.868775 8.756393 10.723474 3.509509 7.868779 29 C 4.210015 7.487137 9.654452 3.510851 6.809659 30 C 5.062119 8.574727 10.666703 2.592254 7.886299 31 C 6.456902 9.706585 11.815812 1.163311 9.201885 32 H 3.327791 4.926738 5.930212 10.928880 2.141693 33 H 2.981172 2.715321 4.210343 9.383437 2.164175 34 H 4.002644 3.298405 3.918115 11.014954 2.202750 35 H 2.761469 5.289205 7.048891 9.264302 2.816823 36 H 4.038812 5.458140 6.746702 11.018171 2.762003 37 H 3.255462 6.374546 7.828763 10.143748 3.496915 38 H 3.746643 1.949971 4.038505 9.594286 1.929475 39 H 5.195726 3.510855 4.766104 11.352468 2.706508 40 H 7.573884 5.859353 5.256411 14.995532 4.724819 41 H 7.517616 5.180962 5.470714 13.819466 4.711035 42 H 6.387462 3.226963 2.153227 12.939595 3.905150 43 H 3.358049 7.254061 8.673415 7.739886 5.764669 44 H 7.138466 2.102534 2.148978 11.992812 4.873238 45 H 4.092722 8.327696 10.063899 5.636370 7.079751 46 H 2.448797 5.698148 7.885937 5.655603 4.721175 47 H 5.836101 9.720622 11.629307 3.489108 8.855954 48 H 4.844096 7.609818 9.827186 3.491539 7.132193 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064517 0.000000 15 C 1.502534 2.886594 3.852707 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839798 4.484747 17 C 3.555462 3.639192 1.395836 3.605885 4.887388 18 C 3.664474 4.389106 5.857279 4.277903 2.217012 19 C 4.446542 4.371329 2.449667 4.862381 5.826289 20 C 4.735354 4.796128 2.440002 4.671586 6.147992 21 C 4.801192 2.524269 3.399094 5.990428 5.394751 22 C 3.912906 4.494800 6.150527 4.781166 2.437364 23 C 5.072286 5.065912 2.795582 5.187928 6.518951 24 C 4.922754 5.507458 6.977044 5.317683 3.577233 25 C 5.569638 3.464565 4.004472 6.468566 6.134711 26 C 6.152842 6.663835 8.283706 6.581574 4.721975 27 C 5.196139 5.734072 6.961847 5.365164 4.112856 28 C 7.342177 7.786709 9.376390 7.653923 5.969578 29 C 6.557535 7.004527 8.226435 6.631579 5.498443 30 C 7.519140 7.938178 9.354433 7.678761 6.297105 31 C 8.892408 9.259631 10.647791 8.982192 7.707599 32 H 1.095045 2.810659 2.633808 2.156247 2.114495 33 H 2.845496 1.092554 3.455199 4.183013 2.614595 34 H 2.743412 1.088863 2.864001 4.219257 3.064686 35 H 2.162489 4.181094 3.527927 1.090928 2.736364 36 H 2.169439 4.236367 2.691276 1.093219 3.441727 37 H 2.165440 4.704474 4.010183 1.093115 2.733984 38 H 3.224533 2.416169 2.706044 3.780898 3.728758 39 H 3.736783 3.884630 2.130159 3.600126 4.902576 40 H 5.164536 5.049695 3.426873 5.650906 6.477141 41 H 5.617358 5.709762 3.426457 5.372756 7.003106 42 H 4.964578 2.862944 3.706453 6.236102 5.558669 43 H 4.949955 5.355738 7.149091 5.830955 3.498467 44 H 6.419735 4.447285 4.796896 7.182469 6.979195 45 H 6.339410 6.856939 8.567330 6.880987 4.849535 46 H 4.539963 5.114569 6.099391 4.615032 3.703735 47 H 8.284571 8.701638 10.369796 8.625915 6.868585 48 H 7.022298 7.428885 8.464768 6.967674 6.132356 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614897 6.749453 0.000000 19 C 1.385699 2.785894 7.978158 0.000000 20 C 2.761444 1.391849 8.094003 2.428118 0.000000 21 C 3.427716 4.096966 6.825578 4.137964 4.716569 22 C 6.641978 7.240436 1.373270 8.004006 8.519672 23 C 2.370551 2.387954 8.610345 1.388810 1.387902 24 C 7.873829 7.706663 1.467802 9.226067 9.082675 25 C 4.591967 4.089776 7.271874 5.188711 4.737224 26 C 9.100435 9.074025 2.508462 10.467579 10.446772 27 C 8.042942 7.454788 2.477651 9.341651 8.830641 28 C 10.285216 10.053366 3.777619 11.642496 11.436582 29 C 9.358360 8.612882 3.757657 10.637016 9.974717 30 C 10.404411 9.850946 4.267310 11.723180 11.226546 31 C 11.743575 11.059595 5.696226 13.045590 12.422516 32 H 2.754758 3.846876 4.315885 3.985663 4.819145 33 H 4.122966 4.469652 3.596027 5.447350 5.720115 34 H 2.911707 4.166783 4.690813 4.193676 5.162775 35 H 4.562695 3.810174 4.071617 5.585347 4.972096 36 H 3.379819 2.976929 5.339477 4.165374 3.831238 37 H 4.564294 4.609375 4.327016 5.531766 5.566463 38 H 3.982914 2.873761 4.853453 5.031547 4.185701 39 H 3.354199 1.084389 6.521950 3.870217 2.150115 40 H 2.154430 3.869676 8.645605 1.083827 3.414256 41 H 3.845930 2.167156 8.856042 3.403839 1.084584 42 H 3.333517 4.594434 7.091804 3.968988 5.093683 43 H 7.559924 8.276304 2.219059 8.913459 9.544020 44 H 5.473000 4.615193 7.990440 5.948487 5.148980 45 H 9.241396 9.482833 2.741001 10.613371 10.831661 46 H 7.261876 6.480080 2.663698 8.514863 7.844608 47 H 11.227890 11.091446 4.656134 12.594749 12.473847 48 H 9.684581 8.681324 4.627466 10.905082 10.006245 21 22 23 24 25 21 C 0.000000 22 C 6.842833 0.000000 23 C 4.711960 8.829525 0.000000 24 C 7.840003 2.537071 9.741537 0.000000 25 C 2.088525 7.646130 5.229464 7.986544 0.000000 26 C 8.939402 3.032440 11.055536 1.403270 9.159112 27 C 7.953870 3.767319 9.664060 1.403350 7.744133 28 C 9.981813 4.413835 12.143820 2.424843 9.988955 29 C 9.106496 4.950761 10.886216 2.425339 8.704320 30 C 10.060185 5.213952 12.070574 2.799763 9.785022 31 C 11.293172 6.619204 13.329906 4.228706 10.867761 32 H 4.795478 4.234896 4.849377 5.688827 5.923079 33 H 3.249927 3.770144 6.103265 4.606557 3.888860 34 H 2.647203 4.478340 5.146717 5.954913 4.132124 35 H 6.301326 4.867801 5.729038 4.859757 6.449888 36 H 5.962623 5.803601 4.329442 6.373680 6.413087 37 H 6.875146 4.699968 5.951089 5.374558 7.496035 38 H 3.674279 5.579247 5.081110 5.526018 3.134632 39 H 4.565074 7.204153 3.375933 7.306896 4.120053 40 H 4.623796 8.522397 2.163735 9.958539 5.918707 41 H 5.530766 9.387007 2.146142 9.745123 5.218651 42 H 1.080783 6.907154 4.801252 8.224982 3.148450 43 H 7.572770 1.081137 9.801648 2.946191 8.439560 44 H 3.133656 8.477944 5.777569 8.568440 1.081139 45 H 9.124863 2.741988 11.319680 2.164046 9.569410 46 H 7.291857 4.025874 8.741365 2.147403 6.972390 47 H 10.867604 5.080311 13.144906 3.409922 10.934149 48 H 9.404423 5.892113 11.020784 3.410622 8.771688 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811457 6.131352 8.076830 7.509690 8.385238 33 H 5.713140 4.874066 6.801797 6.111581 6.975817 34 H 7.000936 6.394991 8.217646 7.706385 8.531651 35 H 6.181475 4.657323 7.119071 5.837590 6.974659 36 H 7.658889 6.337264 8.712393 7.570725 8.677039 37 H 6.512639 5.579493 7.609811 6.823943 7.748750 38 H 6.866773 5.143748 7.709741 6.217200 7.430259 39 H 8.701434 6.875658 9.571646 7.939880 9.236347 40 H 11.143490 10.181267 12.367791 11.504603 12.536649 41 H 11.132111 9.361617 12.046490 10.424087 11.727613 42 H 9.259556 8.500373 10.384443 9.711391 10.592640 43 H 2.930683 4.310058 4.262440 5.311582 5.294266 44 H 9.743556 8.175502 10.464924 9.016667 10.134664 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289228 3.308207 0.000000 34 H 9.893634 2.581752 1.778910 0.000000 35 H 8.214395 3.061768 4.276267 4.721827 0.000000 36 H 9.952001 2.503467 4.739551 4.525265 1.775950 37 H 9.055377 2.485876 4.903292 4.856034 1.774447 38 H 8.593783 4.033015 2.558943 3.472684 3.479186 39 H 10.375975 4.297631 4.507112 4.625223 3.482576 40 H 13.885997 4.520497 6.126593 4.666478 6.468024 41 H 12.858015 5.795958 6.572171 6.167070 5.527136 42 H 11.873772 4.722297 3.645274 2.546038 6.707195 43 H 6.628727 5.174052 4.587236 5.244080 5.930406 44 H 11.122627 6.856444 4.778225 5.183674 7.046408 45 H 4.583720 6.844859 5.933879 7.029149 6.640110 46 H 4.599549 5.557024 4.369538 5.879740 3.815337 47 H 2.672352 8.959033 7.700914 9.066290 8.134737 48 H 2.673254 8.037754 6.593886 8.230574 6.064102 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817493 0.000000 39 H 3.111686 4.656189 2.404071 0.000000 40 H 4.982631 6.195482 6.007730 4.953965 0.000000 41 H 4.493335 6.263681 4.740439 2.502963 4.302240 42 H 6.196773 7.013682 4.498562 5.231607 4.217626 43 H 6.850061 5.677429 6.556457 8.259269 9.366141 44 H 7.088521 8.242248 3.653994 4.478597 6.709373 45 H 7.967794 6.712160 7.406403 9.221607 11.201794 46 H 5.509682 4.980342 4.217321 5.846305 9.405247 47 H 9.697588 8.517979 8.747398 10.634807 13.283763 48 H 7.818253 7.244939 6.297595 7.903001 11.829262 41 42 43 44 45 41 H 0.000000 42 H 5.997201 0.000000 43 H 10.429827 7.571159 0.000000 44 H 5.425284 4.165325 9.273948 0.000000 45 H 11.588875 9.324052 2.286472 10.236176 0.000000 46 H 8.331313 7.901427 4.774300 7.375432 4.297798 47 H 13.104158 11.225601 4.721098 11.419167 2.461023 48 H 10.349518 10.099152 6.331092 8.962996 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865477 0.0629592 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643191097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100143913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2829 2636. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2232 2030. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000676 -0.000001280 -0.000001025 2 9 0.000000471 -0.000000763 0.000000589 3 9 -0.000000799 0.000000878 0.000001688 4 8 -0.000000393 0.000000569 0.000000057 5 7 -0.000000140 -0.000000278 0.000001581 6 7 -0.000000062 -0.000000262 -0.000000721 7 7 0.000000116 0.000000112 0.000001839 8 7 0.000000369 -0.000000020 0.000002628 9 7 -0.000000644 0.000000515 -0.000002175 10 6 -0.000000092 -0.000000015 0.000000778 11 6 0.000000221 -0.000000102 -0.000000556 12 6 0.000000593 -0.000000401 0.000000713 13 6 -0.000000157 0.000000353 0.000000559 14 6 -0.000000422 0.000000387 -0.000000842 15 6 0.000000352 -0.000000414 -0.000000936 16 6 0.000000318 -0.000000135 0.000001148 17 6 -0.000000530 0.000000989 0.000000993 18 6 0.000000351 -0.000000466 -0.000001265 19 6 -0.000000291 0.000000082 0.000000995 20 6 -0.000000878 0.000001092 0.000001354 21 6 0.000000965 -0.000000726 0.000002307 22 6 0.000000744 -0.000001379 -0.000001352 23 6 0.000000216 0.000000797 0.000001623 24 6 0.000000109 -0.000000439 -0.000001629 25 6 -0.000000146 0.000000253 0.000002935 26 6 0.000000487 -0.000000690 -0.000002018 27 6 -0.000000315 0.000000268 -0.000001231 28 6 0.000000064 -0.000000581 -0.000002176 29 6 -0.000000338 0.000000496 -0.000001287 30 6 -0.000000222 0.000000081 -0.000001855 31 6 -0.000000179 0.000000458 -0.000002182 32 1 0.000000275 -0.000000502 -0.000000408 33 1 0.000000371 -0.000000519 0.000000674 34 1 0.000000530 -0.000001004 0.000000701 35 1 -0.000000557 0.000000832 -0.000000974 36 1 -0.000000512 0.000000672 -0.000000733 37 1 -0.000000276 0.000000280 -0.000001600 38 1 -0.000000280 0.000000710 0.000000964 39 1 -0.000000732 0.000001285 0.000000950 40 1 0.000000357 -0.000000284 0.000001374 41 1 -0.000000987 0.000001671 0.000001550 42 1 0.000000616 -0.000000926 0.000002199 43 1 0.000001102 -0.000001659 -0.000001567 44 1 -0.000000252 0.000000610 0.000003073 45 1 0.000000664 -0.000001326 -0.000002031 46 1 -0.000000401 0.000000598 -0.000000969 47 1 0.000000398 -0.000000846 -0.000002418 48 1 -0.000000758 0.000001028 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000001032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000071 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 17 18 44 DE= 3.41D-11 DEPred=-2.88D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00144 0.00275 0.00351 0.00386 0.00574 Eigenvalues --- 0.00752 0.01015 0.01248 0.01421 0.01516 Eigenvalues --- 0.01813 0.01890 0.01906 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02149 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02211 0.02222 Eigenvalues --- 0.02243 0.02247 0.02257 0.02268 0.02304 Eigenvalues --- 0.02448 0.02493 0.02513 0.02802 0.04018 Eigenvalues --- 0.04864 0.05097 0.05256 0.05618 0.05670 Eigenvalues --- 0.05690 0.05799 0.06276 0.06620 0.06806 Eigenvalues --- 0.07887 0.08070 0.08418 0.09161 0.12680 Eigenvalues --- 0.14459 0.15230 0.15652 0.15945 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16062 0.16098 0.16262 0.16465 0.17069 Eigenvalues --- 0.17334 0.19588 0.20644 0.21771 0.22175 Eigenvalues --- 0.22622 0.22747 0.23259 0.23891 0.24030 Eigenvalues --- 0.24526 0.24638 0.24888 0.24984 0.24993 Eigenvalues --- 0.25266 0.25560 0.25868 0.26451 0.27414 Eigenvalues --- 0.28037 0.28856 0.29882 0.31390 0.32036 Eigenvalues --- 0.32740 0.33668 0.34225 0.34405 0.34454 Eigenvalues --- 0.34460 0.34613 0.34893 0.35184 0.35343 Eigenvalues --- 0.35363 0.35405 0.35472 0.35524 0.35560 Eigenvalues --- 0.35665 0.35895 0.35945 0.36062 0.36505 Eigenvalues --- 0.36918 0.41244 0.41831 0.42352 0.42810 Eigenvalues --- 0.43368 0.44728 0.45108 0.45351 0.46141 Eigenvalues --- 0.46526 0.46590 0.47322 0.47479 0.47721 Eigenvalues --- 0.48863 0.49199 0.49580 0.49835 0.52181 Eigenvalues --- 0.52720 0.53827 0.55208 0.56525 0.60650 Eigenvalues --- 0.64341 0.66060 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.59510268D-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: 0.46067 0.53933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 -0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 0.00000 2.04305 R40 2.65180 0.00000 -0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 0.00000 0.00000 2.64979 R50 2.05102 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0.00000 0.00000 0.00307 D80 -3.13599 -0.00000 -0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D82 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D83 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00000 -0.00000 0.00000 -3.12562 D87 3.12968 -0.00000 -0.00000 -0.00000 -0.00000 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D89 -2.96260 0.00000 0.00004 -0.00000 0.00004 -2.96256 D90 0.18141 0.00000 0.00005 -0.00000 0.00004 0.18145 D91 0.19476 0.00000 0.00005 -0.00000 0.00004 0.19481 D92 -2.94442 0.00000 0.00005 -0.00000 0.00005 -2.94437 D93 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 0.00000 -0.00000 0.00000 3.13933 D101 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02423 0.00000 0.00001 0.00000 0.00001 0.02423 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00001 -0.00000 0.00000 -3.11977 D105 3.13242 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 -0.00000 0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D111 3.12405 0.00000 -0.00000 0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 -0.00000 0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D119 3.13366 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.558610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648164 2.625175 2 9 0 -3.559696 -0.992428 1.760089 3 9 0 -6.957357 -0.900080 -1.465843 4 8 0 -0.770165 0.263995 -1.213833 5 7 0 -2.124556 1.985148 0.756964 6 7 0 1.552755 -1.074004 0.258685 7 7 0 -1.844975 2.693609 -0.358466 8 7 0 -3.712056 3.486064 0.628946 9 7 0 8.602595 0.953137 -1.736085 10 6 0 -1.495268 -0.220712 -0.108244 11 6 0 -0.875458 -1.589148 0.299736 12 6 0 -1.368587 0.791864 1.058042 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802950 -2.541045 -0.895486 15 6 0 0.485724 -1.415525 0.911822 16 6 0 -3.933510 -0.789588 0.474204 17 6 0 -3.419596 -0.220221 -1.772638 18 6 0 2.651073 -0.970529 1.080287 19 6 0 -5.275007 -0.957515 0.170312 20 6 0 -4.755525 -0.378301 -2.129776 21 6 0 -3.245026 2.459668 1.321374 22 6 0 2.405817 -1.244609 2.403390 23 6 0 -5.663422 -0.744454 -1.145944 24 6 0 3.937305 -0.573021 0.495448 25 6 0 -2.825487 3.582296 -0.389073 26 6 0 5.135060 -0.651167 1.222388 27 6 0 3.973702 -0.098930 -0.824895 28 6 0 6.336396 -0.258333 0.654175 29 6 0 5.169958 0.295094 -1.404344 30 6 0 6.359049 0.218721 -0.665143 31 6 0 7.595660 0.623377 -1.255843 32 1 0 -1.536792 -2.013755 1.062278 33 1 0 -0.316017 1.058769 1.178595 34 1 0 -1.745615 0.384607 1.994853 35 1 0 -0.130032 -2.139140 -1.654287 36 1 0 -1.793305 -2.675585 -1.338458 37 1 0 -0.428776 -3.517759 -0.577800 38 1 0 -0.977623 1.215323 -1.288380 39 1 0 -2.687368 0.059910 -2.521816 40 1 0 -5.989042 -1.241739 0.934544 41 1 0 -5.094195 -0.222229 -3.148239 42 1 0 -3.669178 2.037178 2.221201 43 1 0 3.088556 -1.220883 3.241340 44 1 0 -2.892451 4.325224 -1.171656 45 1 0 5.134689 -1.033684 2.238190 46 1 0 3.046440 -0.042753 -1.385115 47 1 0 7.259817 -0.322963 1.220670 48 1 0 5.191915 0.663894 -2.424883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552181 4.266649 6.300787 0.000000 5 N 4.998657 3.454251 6.051560 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058515 4.809295 7 N 5.875048 4.584257 6.346442 2.791038 1.350654 8 N 7.092625 4.621643 5.844517 4.736273 2.188445 9 N 9.346787 12.803507 15.672254 9.412561 11.061289 10 C 3.817811 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594702 2.911620 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952395 4.129159 6.394904 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324369 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247901 9.940305 4.300222 5.625584 19 C 6.547653 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880419 3.494060 5.730435 4.168116 1.341335 22 C 1.713245 6.005396 10.136996 5.044507 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614476 11.074623 5.077648 6.584738 25 C 7.019097 5.107452 6.190596 3.989449 2.087004 26 C 4.705459 8.718049 12.390120 6.453246 7.737493 27 C 4.965801 8.014522 10.979103 4.773601 6.635843 28 C 6.079603 9.984718 13.477024 7.366512 8.753941 29 C 6.284878 9.374338 12.186221 5.943259 7.793425 30 C 6.760910 10.282516 13.387289 7.150441 8.781470 31 C 8.185866 11.668276 14.634047 8.373646 10.019402 32 H 2.798472 2.371116 6.083929 3.310067 4.053383 33 H 3.250920 3.881623 7.411986 2.561568 2.075275 34 H 3.284148 2.289591 6.386633 3.355848 2.058567 35 H 4.397639 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943875 5.462241 3.115041 5.120836 37 H 3.893228 4.652493 7.089657 3.850033 5.910944 38 H 5.149718 4.564475 6.345364 0.976535 2.468101 39 H 6.423642 4.494783 4.502162 2.329836 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037717 41 H 8.341817 5.199959 2.600252 4.761888 5.379766 42 H 5.772672 3.066450 5.747512 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078089 6.605097 44 H 7.962769 6.108826 6.626749 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961878 8.000252 46 H 4.889545 7.378023 10.040791 3.832741 5.953158 47 H 6.784793 10.853618 14.480278 8.411418 9.675167 48 H 7.108407 9.841143 12.287009 6.096963 8.087065 6 7 8 9 10 6 N 0.000000 7 N 5.110808 0.000000 8 N 6.974923 2.255872 0.000000 9 N 7.601885 10.680768 12.792956 0.000000 10 C 3.186407 2.945873 4.381527 10.295370 0.000000 11 C 2.482595 4.440181 5.823440 10.022039 1.556673 12 C 3.557341 2.418693 3.596482 10.356526 1.549703 13 C 4.628483 3.311735 4.122444 11.724150 1.531746 14 C 3.005606 5.364309 6.863879 10.068773 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497858 4.145838 4.284179 12.848206 2.570581 17 C 5.438703 3.601349 4.426024 12.079370 2.544257 18 C 1.375514 5.975815 7.781666 6.859523 4.378010 19 C 6.829327 5.037403 4.732712 14.137637 3.860945 20 C 6.781088 4.587534 4.861347 13.430082 3.839362 21 C 6.052673 2.199257 1.323277 12.328171 3.505695 22 C 2.314428 6.419240 7.934500 7.769517 4.751330 23 C 7.358994 5.198166 4.985514 14.378781 4.327197 24 C 2.448084 6.695880 8.660641 5.392016 5.477355 25 C 6.424152 1.323671 1.353376 11.803728 4.038715 26 C 3.733687 7.899843 9.784698 4.832199 6.776218 27 C 2.825933 6.470922 8.604458 4.833608 5.517069 28 C 4.868773 8.756383 10.723457 3.509510 7.868778 29 C 4.210018 7.487057 9.654363 3.510850 6.809638 30 C 5.062120 8.574680 10.666647 2.592255 7.886288 31 C 6.456903 9.706531 11.815746 1.163311 9.201872 32 H 3.327791 4.926740 5.930225 10.928882 2.141693 33 H 2.981151 2.715322 4.210339 9.383398 2.164176 34 H 4.002633 3.298404 3.918115 11.014925 2.202748 35 H 2.761476 5.289200 7.048898 9.264321 2.816822 36 H 4.038818 5.458141 6.746718 11.018189 2.762002 37 H 3.255474 6.374545 7.828774 10.143776 3.496915 38 H 3.746631 1.949967 4.038506 9.594256 1.929475 39 H 5.195728 3.510851 4.766111 11.352467 2.706507 40 H 7.573878 5.859363 5.256442 14.995520 4.724819 41 H 7.517620 5.180963 5.470729 13.819470 4.711035 42 H 6.387449 3.226964 2.153227 12.939539 3.905158 43 H 3.358048 7.254074 8.673423 7.739881 5.764677 44 H 7.138445 2.102534 2.148978 11.992733 4.873243 45 H 4.092715 8.327728 10.063930 5.636372 7.079761 46 H 2.448806 5.698037 7.885826 5.655603 4.721142 47 H 5.836098 9.720629 11.629308 3.489109 8.855958 48 H 4.844101 7.609707 9.827065 3.491539 7.132164 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389098 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507441 6.977040 5.317690 3.577232 25 C 5.569642 3.464566 4.004486 6.468572 6.134710 26 C 6.152839 6.663840 8.283708 6.581565 4.721973 27 C 5.196142 5.734022 6.961833 5.365195 4.112858 28 C 7.342175 7.786705 9.376389 7.653920 5.969577 29 C 6.557539 7.004477 8.226421 6.631610 5.498445 30 C 7.519140 7.938149 9.354426 7.678775 6.297105 31 C 8.892409 9.259599 10.647782 8.982209 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455200 4.183011 2.614591 34 H 2.743412 1.088863 2.863994 4.219256 3.064687 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169439 4.236367 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706049 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600132 4.902580 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706466 6.236115 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796910 7.182474 6.979194 45 H 6.339402 6.856965 8.567336 6.880961 4.849530 46 H 4.539972 5.114495 6.099370 4.615084 3.703740 47 H 8.284567 8.701646 10.369799 8.625904 6.868582 48 H 7.022305 7.428817 8.464748 6.967718 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614893 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427736 4.096973 6.825566 4.137984 4.716579 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591986 4.089787 7.271860 5.188733 4.737238 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042926 7.454782 2.477650 9.341639 8.830638 28 C 10.285212 10.053370 3.777619 11.642493 11.436586 29 C 9.358344 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743564 11.059593 5.696226 13.045582 12.422516 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596016 5.447349 5.720116 34 H 2.911699 4.166775 4.690809 4.193667 5.162766 35 H 4.562697 3.810181 4.071620 5.585352 4.972105 36 H 3.379823 2.976935 5.339480 4.165381 3.831246 37 H 4.564296 4.609381 4.327020 5.531769 5.566470 38 H 3.982918 2.873765 4.853449 5.031552 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333537 4.594441 7.091794 3.969007 5.093691 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473020 4.615206 7.990426 5.948511 5.148998 45 H 9.241400 9.482840 2.741000 10.613373 10.831666 46 H 7.261854 6.480068 2.663699 8.514847 7.844601 47 H 11.227890 11.091452 4.656133 12.594749 12.473853 48 H 9.684559 8.681313 4.627465 10.905066 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711974 8.829527 0.000000 24 C 7.839976 2.537071 9.741535 0.000000 25 C 2.088525 7.646137 5.229483 7.986514 0.000000 26 C 8.939403 3.032442 11.055538 1.403270 9.159112 27 C 7.953799 3.767315 9.664054 1.403350 7.744052 28 C 9.981800 4.413836 12.143820 2.424843 9.988939 29 C 9.106419 4.950758 10.886209 2.425339 8.704230 30 C 10.060136 5.213949 12.070571 2.799763 9.784966 31 C 11.293116 6.619202 13.329902 4.228706 10.867695 32 H 4.795489 4.234895 4.849376 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606536 3.888858 34 H 2.647203 4.478352 5.146707 5.954901 4.132123 35 H 6.301331 4.867798 5.729046 4.859765 6.449890 36 H 5.962636 5.803598 4.329450 6.373686 6.413097 37 H 6.875156 4.699960 5.951095 5.374570 7.496041 38 H 3.674279 5.579256 5.081115 5.526005 3.134632 39 H 4.565077 7.204162 3.375933 7.306899 4.120057 40 H 4.623817 8.522393 2.163736 9.958532 5.918730 41 H 5.530772 9.387014 2.146142 9.745127 5.218664 42 H 1.080783 6.907161 4.801265 8.224958 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439570 44 H 3.133656 8.477950 5.777592 8.568408 1.081138 45 H 9.124894 2.741993 11.319683 2.164045 9.569441 46 H 7.291758 4.025869 8.741355 2.147403 6.972274 47 H 10.867608 5.080313 13.144909 3.409922 10.934152 48 H 9.404319 5.892108 11.020775 3.410621 8.771564 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509694 8.385239 33 H 5.713146 4.874005 6.801792 6.111522 6.975783 34 H 7.000944 6.394949 8.217646 7.706342 8.531628 35 H 6.181466 4.657358 7.119068 5.837625 6.974675 36 H 7.658880 6.337292 8.712390 7.570754 8.677052 37 H 6.512626 5.579539 7.609808 6.823991 7.748773 38 H 6.866777 5.143704 7.709737 6.217155 7.430235 39 H 8.701441 6.875654 9.571652 7.939876 9.236348 40 H 11.143486 10.181253 12.367786 11.504588 12.536639 41 H 11.132117 9.361618 12.046496 10.424089 11.727618 42 H 9.259558 8.500309 10.384433 9.711321 10.592596 43 H 2.930687 4.310050 4.262440 5.311573 5.294261 44 H 9.743554 8.175417 10.464907 9.016570 10.134603 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289191 3.308206 0.000000 34 H 9.893607 2.581753 1.778910 0.000000 35 H 8.214413 3.061767 4.276264 4.721825 0.000000 36 H 9.952017 2.503468 4.739550 4.525264 1.775950 37 H 9.055403 2.485877 4.903289 4.856035 1.774447 38 H 8.593756 4.033015 2.558945 3.472682 3.479183 39 H 10.375975 4.297632 4.507113 4.625216 3.482584 40 H 13.885986 4.520493 6.126591 4.666469 6.468027 41 H 12.858019 5.795959 6.572172 6.167060 5.527147 42 H 11.873720 4.722312 3.645271 2.546039 6.707204 43 H 6.628721 5.174051 4.587248 5.244096 5.930402 44 H 11.122555 6.856452 4.778224 5.183673 7.046410 45 H 4.583721 6.844850 5.933911 7.029179 6.640083 46 H 4.599548 5.557031 4.369448 5.879678 3.815398 47 H 2.672353 8.959029 7.700923 9.066302 8.134725 48 H 2.673254 8.037761 6.593807 8.230516 6.064152 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111691 4.656195 2.404074 0.000000 40 H 4.982637 6.195484 6.007735 4.953965 0.000000 41 H 4.493344 6.263690 4.740443 2.502964 4.302240 42 H 6.196790 7.013696 4.498563 5.231610 4.217648 43 H 6.850057 5.677420 6.556468 8.259279 9.366138 44 H 7.088531 8.242254 3.653995 4.478604 6.709399 45 H 7.967770 6.712122 7.406422 9.221615 11.201794 46 H 5.509729 4.980417 4.217249 5.846296 9.405229 47 H 9.697577 8.517962 8.747404 10.634815 13.283761 48 H 7.818295 7.245006 6.297532 7.902993 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997206 0.000000 43 H 10.429835 7.571170 0.000000 44 H 5.425301 4.165325 9.273957 0.000000 45 H 11.588881 9.324085 2.286486 10.236207 0.000000 46 H 8.331312 7.901338 4.774291 7.375311 4.297798 47 H 13.104165 11.225607 4.721101 11.419169 2.461024 48 H 10.349518 10.099058 6.331081 8.962862 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641191574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098145169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3488 799. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3674 241. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000764 -0.000001331 -0.000000997 2 9 0.000000553 -0.000000767 0.000000718 3 9 -0.000000440 0.000000919 0.000001793 4 8 -0.000000346 0.000000583 0.000000411 5 7 0.000000217 -0.000000334 0.000001754 6 7 -0.000000006 -0.000000213 -0.000000974 7 7 0.000000088 0.000000302 0.000001809 8 7 0.000000362 -0.000000332 0.000003011 9 7 -0.000000525 0.000000542 -0.000002227 10 6 -0.000000014 0.000000089 0.000000351 11 6 0.000000067 -0.000000151 -0.000000470 12 6 0.000000413 -0.000000560 0.000000837 13 6 -0.000000129 0.000000320 0.000000782 14 6 -0.000000341 0.000000468 -0.000000961 15 6 0.000000337 -0.000000426 -0.000000858 16 6 0.000000086 -0.000000109 0.000000834 17 6 -0.000000572 0.000000952 0.000000970 18 6 0.000000295 -0.000000621 -0.000001381 19 6 0.000000030 0.000000066 0.000001216 20 6 -0.000000662 0.000001168 0.000001346 21 6 0.000000389 -0.000000449 0.000002223 22 6 0.000000708 -0.000001248 -0.000001282 23 6 -0.000000415 0.000000705 0.000001465 24 6 0.000000196 -0.000000368 -0.000001494 25 6 -0.000000024 0.000000254 0.000002605 26 6 0.000000349 -0.000000756 -0.000001908 27 6 -0.000000252 0.000000249 -0.000001280 28 6 0.000000205 -0.000000513 -0.000002114 29 6 -0.000000397 0.000000494 -0.000001463 30 6 -0.000000202 0.000000115 -0.000001907 31 6 -0.000000366 0.000000367 -0.000002064 32 1 0.000000273 -0.000000482 -0.000000456 33 1 0.000000430 -0.000000572 0.000000632 34 1 0.000000649 -0.000000921 0.000000767 35 1 -0.000000591 0.000000784 -0.000000958 36 1 -0.000000494 0.000000690 -0.000000708 37 1 -0.000000284 0.000000283 -0.000001547 38 1 -0.000000371 0.000000646 0.000000933 39 1 -0.000000783 0.000001298 0.000000899 40 1 0.000000274 -0.000000279 0.000001305 41 1 -0.000000991 0.000001672 0.000001526 42 1 0.000000806 -0.000000970 0.000002122 43 1 0.000001016 -0.000001679 -0.000001522 44 1 -0.000000221 0.000000647 0.000003028 45 1 0.000000686 -0.000001248 -0.000002096 46 1 -0.000000430 0.000000551 -0.000000960 47 1 0.000000396 -0.000000822 -0.000002419 48 1 -0.000000731 0.000000984 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000026 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 16 17 18 45 DE= -2.23D-11 DEPred=-3.56D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00117 0.00255 0.00359 0.00385 0.00579 Eigenvalues --- 0.00748 0.01018 0.01303 0.01420 0.01516 Eigenvalues --- 0.01811 0.01887 0.01912 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02164 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02211 0.02222 Eigenvalues --- 0.02243 0.02248 0.02256 0.02269 0.02312 Eigenvalues --- 0.02448 0.02493 0.02514 0.02805 0.04024 Eigenvalues --- 0.04866 0.05141 0.05264 0.05623 0.05670 Eigenvalues --- 0.05690 0.05805 0.06327 0.06644 0.06807 Eigenvalues --- 0.07905 0.08118 0.08439 0.09164 0.12694 Eigenvalues --- 0.14533 0.15323 0.15698 0.15948 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16062 0.16097 0.16271 0.16469 0.17078 Eigenvalues --- 0.17395 0.19607 0.20601 0.21875 0.22184 Eigenvalues --- 0.22657 0.22763 0.23280 0.23931 0.24018 Eigenvalues --- 0.24564 0.24633 0.24892 0.24986 0.24995 Eigenvalues --- 0.25265 0.25566 0.25873 0.26507 0.27416 Eigenvalues --- 0.28052 0.28885 0.29899 0.31407 0.32061 Eigenvalues --- 0.32750 0.33702 0.34222 0.34445 0.34461 Eigenvalues --- 0.34471 0.34613 0.34891 0.35267 0.35343 Eigenvalues --- 0.35366 0.35412 0.35476 0.35525 0.35565 Eigenvalues --- 0.35670 0.35898 0.35940 0.36067 0.36554 Eigenvalues --- 0.36900 0.41247 0.41832 0.42355 0.42822 Eigenvalues --- 0.43415 0.44791 0.45120 0.45359 0.46176 Eigenvalues --- 0.46526 0.46699 0.47356 0.47487 0.47732 Eigenvalues --- 0.48911 0.49223 0.49607 0.49838 0.52248 Eigenvalues --- 0.52726 0.53847 0.55207 0.56531 0.60736 Eigenvalues --- 0.64416 0.66117 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.35265465D-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: 0.69953 0.30047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 0.00000 2.92851 R18 2.89458 0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 -0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 -0.00000 0.00000 -0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 -0.00000 0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 0.00000 -0.00000 2.05118 R45 2.61988 0.00000 -0.00000 0.00000 -0.00000 2.61988 R46 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 -0.00000 0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 -0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 -0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 -0.00000 0.00000 2.09113 A4 1.91224 0.00000 -0.00000 0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 -0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 -0.00000 0.00000 -0.00000 1.87898 A10 1.90061 0.00000 -0.00000 0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90838 0.00000 -0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 0.00000 -0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 -0.00000 1.85762 A18 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 0.00000 1.88415 A21 1.91789 0.00000 -0.00000 0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 -0.00000 0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 -0.00000 0.00000 -0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 0.00000 1.92139 A31 1.92863 0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 -0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 0.00000 -0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.817395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648156 2.625176 2 9 0 -3.559699 -0.992433 1.760086 3 9 0 -6.957353 -0.900082 -1.465852 4 8 0 -0.770164 0.264004 -1.213828 5 7 0 -2.124563 1.985148 0.756973 6 7 0 1.552757 -1.074003 0.258684 7 7 0 -1.844982 2.693613 -0.358454 8 7 0 -3.712068 3.486058 0.628956 9 7 0 8.602601 0.953118 -1.736093 10 6 0 -1.495269 -0.220708 -0.108241 11 6 0 -0.875456 -1.589145 0.299735 12 6 0 -1.368591 0.791864 1.058048 13 6 0 -2.971495 -0.418791 -0.465682 14 6 0 -0.802947 -2.541039 -0.895489 15 6 0 0.485725 -1.415521 0.911821 16 6 0 -3.933510 -0.789590 0.474200 17 6 0 -3.419593 -0.220216 -1.772639 18 6 0 2.651074 -0.970525 1.080287 19 6 0 -5.275006 -0.957519 0.170306 20 6 0 -4.755521 -0.378297 -2.129780 21 6 0 -3.245036 2.459661 1.321382 22 6 0 2.405818 -1.244602 2.403390 23 6 0 -5.663419 -0.744454 -1.145951 24 6 0 3.937307 -0.573021 0.495446 25 6 0 -2.825498 3.582297 -0.389061 26 6 0 5.135060 -0.651150 1.222392 27 6 0 3.973708 -0.098950 -0.824904 28 6 0 6.336397 -0.258321 0.654177 29 6 0 5.169965 0.295068 -1.404355 30 6 0 6.359053 0.218711 -0.665148 31 6 0 7.595665 0.623363 -1.255850 32 1 0 -1.536790 -2.013754 1.062276 33 1 0 -0.316022 1.058771 1.178603 34 1 0 -1.745619 0.384604 1.994857 35 1 0 -0.130030 -2.139130 -1.654289 36 1 0 -1.793302 -2.675579 -1.338461 37 1 0 -0.428771 -3.517753 -0.577806 38 1 0 -0.977624 1.215331 -1.288373 39 1 0 -2.687364 0.059919 -2.521814 40 1 0 -5.989043 -1.241746 0.934535 41 1 0 -5.094190 -0.222223 -3.148243 42 1 0 -3.669188 2.037166 2.221206 43 1 0 3.088556 -1.220875 3.241341 44 1 0 -2.892463 4.325226 -1.171641 45 1 0 5.134687 -1.033650 2.238201 46 1 0 3.046448 -0.042786 -1.385128 47 1 0 7.259816 -0.322938 1.220677 48 1 0 5.191924 0.663852 -2.424899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552176 4.266649 6.300787 0.000000 5 N 4.998651 3.454249 6.051559 2.946318 0.000000 6 N 2.562297 5.328983 8.684829 3.058515 4.809301 7 N 5.875042 4.584255 6.346440 2.791039 1.350654 8 N 7.092619 4.621639 5.844512 4.736273 2.188445 9 N 9.346788 12.803514 15.672254 9.412564 11.061307 10 C 3.817808 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594697 2.911619 6.361369 2.407939 1.444322 13 C 4.995609 2.372571 4.137517 2.423177 2.826853 14 C 3.952397 4.129157 6.394902 2.823239 4.996365 15 C 1.750012 4.154998 7.830608 2.986042 4.289770 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229940 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247904 9.940305 4.300220 5.625588 19 C 6.547655 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880414 3.494056 5.730432 4.168116 1.341335 22 C 1.713245 6.005399 10.136996 5.044503 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857504 24 C 3.976784 7.614481 11.074623 5.077648 6.584747 25 C 7.019091 5.107448 6.190592 3.989449 2.087004 26 C 4.705459 8.718051 12.390120 6.453243 7.737493 27 C 4.965802 8.014530 10.979104 4.773606 6.635865 28 C 6.079603 9.984721 13.477024 7.366510 8.753945 29 C 6.284879 9.374346 12.186222 5.943265 7.793449 30 C 6.760911 10.282522 13.387289 7.150443 8.781484 31 C 8.185867 11.668282 14.634047 8.373649 10.019419 32 H 2.798472 2.371117 6.083930 3.310067 4.053382 33 H 3.250913 3.881624 7.411986 2.561567 2.075275 34 H 3.284143 2.289592 6.386634 3.355848 2.058567 35 H 4.397641 4.973479 6.941404 2.525635 5.177066 36 H 4.823174 3.943873 5.462238 3.115043 5.120835 37 H 3.893232 4.652492 7.089655 3.850033 5.910944 38 H 5.149713 4.564474 6.345363 0.976535 2.468101 39 H 6.423640 4.494784 4.502162 2.329836 3.843657 40 H 6.965190 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772667 3.066445 5.747508 4.831967 2.128979 43 H 2.450476 6.815101 11.098688 6.078085 6.605095 44 H 7.962763 6.108823 6.626744 4.582517 3.128129 45 H 4.438876 8.707619 12.647343 6.961873 8.000243 46 H 4.889546 7.378033 10.040792 3.832752 5.953190 47 H 6.784793 10.853621 14.480277 8.411414 9.675166 48 H 7.108407 9.841153 12.287009 6.096972 8.087096 6 7 8 9 10 6 N 0.000000 7 N 5.110814 0.000000 8 N 6.974929 2.255872 0.000000 9 N 7.601885 10.680787 12.792979 0.000000 10 C 3.186409 2.945874 4.381526 10.295374 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557346 2.418693 3.596482 10.356538 1.549703 13 C 4.628484 3.311734 4.122441 11.724153 1.531746 14 C 3.005604 5.364310 6.863877 10.068767 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497860 4.145837 4.284174 12.848210 2.570581 17 C 5.438703 3.601349 4.426021 12.079370 2.544257 18 C 1.375514 5.975819 7.781671 6.859524 4.378011 19 C 6.829328 5.037401 4.732706 14.137640 3.860945 20 C 6.781087 4.587533 4.861343 13.430081 3.839362 21 C 6.052679 2.199257 1.323277 12.328192 3.505693 22 C 2.314428 6.419238 7.934499 7.769518 4.751328 23 C 7.358995 5.198165 4.985509 14.378781 4.327197 24 C 2.448084 6.695888 8.660652 5.392016 5.477357 25 C 6.424158 1.323671 1.353376 11.803750 4.038714 26 C 3.733689 7.899842 9.784698 4.832199 6.776217 27 C 2.825932 6.470946 8.604484 4.833608 5.517076 28 C 4.868774 8.756386 10.723463 3.509510 7.868778 29 C 4.210017 7.487083 9.654391 3.510850 6.809645 30 C 5.062120 8.574695 10.666665 2.592254 7.886292 31 C 6.456903 9.706548 11.815767 1.163311 9.201877 32 H 3.327791 4.926740 5.930222 10.928881 2.141693 33 H 2.981159 2.715322 4.210340 9.383413 2.164176 34 H 4.002638 3.298404 3.918115 11.014938 2.202748 35 H 2.761474 5.289202 7.048897 9.264315 2.816822 36 H 4.038816 5.458141 6.746715 11.018183 2.762003 37 H 3.255470 6.374546 7.828772 10.143766 3.496915 38 H 3.746634 1.949968 4.038506 9.594265 1.929475 39 H 5.195727 3.510851 4.766110 11.352465 2.706507 40 H 7.573880 5.859361 5.256436 14.995524 4.724819 41 H 7.517618 5.180962 5.470726 13.819467 4.711035 42 H 6.387454 3.226964 2.153227 12.939559 3.905156 43 H 3.358048 7.254070 8.673422 7.739882 5.764675 44 H 7.138451 2.102534 2.148978 11.992757 4.873242 45 H 4.092717 8.327718 10.063921 5.636372 7.079758 46 H 2.448804 5.698072 7.885861 5.655603 4.721153 47 H 5.836099 9.720627 11.629308 3.489109 8.855957 48 H 4.844099 7.609742 9.827103 3.491539 7.132173 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839798 4.484745 17 C 3.555465 3.639190 1.395836 3.605890 4.887390 18 C 3.664474 4.389102 5.857279 4.277904 2.217011 19 C 4.446543 4.371328 2.449668 4.862383 5.826288 20 C 4.735356 4.796126 2.440002 4.671592 6.147994 21 C 4.801198 2.524270 3.399104 5.990436 5.394753 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187932 6.518952 24 C 4.922753 5.507448 6.977041 5.317688 3.577233 25 C 5.569642 3.464566 4.004483 6.468572 6.134711 26 C 6.152840 6.663840 8.283708 6.581567 4.721973 27 C 5.196141 5.734040 6.961837 5.365185 4.112857 28 C 7.342176 7.786709 9.376390 7.653920 5.969577 29 C 6.557537 7.004494 8.226425 6.631600 5.498444 30 C 7.519140 7.938160 9.354428 7.678771 6.297105 31 C 8.892409 9.259611 10.647785 8.982203 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614592 34 H 2.743412 1.088863 2.863995 4.219256 3.064688 35 H 2.162488 4.181092 3.527928 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902578 40 H 5.164535 5.049693 3.426873 5.650907 6.477139 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706463 6.236112 5.558672 43 H 4.949956 5.355749 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796908 7.182474 6.979194 45 H 6.339404 6.856959 8.567334 6.880969 4.849531 46 H 4.539969 5.114520 6.099377 4.615068 3.703739 47 H 8.284568 8.701645 10.369798 8.625907 6.868583 48 H 7.022303 7.428840 8.464754 6.967704 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614895 6.749455 0.000000 19 C 1.385699 2.785894 7.978157 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096971 6.825571 4.137980 4.716576 22 C 6.641979 7.240441 1.373270 8.004007 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873825 7.706663 1.467802 9.226064 9.082675 25 C 4.591982 4.089785 7.271864 5.188729 4.737235 26 C 9.100435 9.074028 2.508461 10.467579 10.446774 27 C 8.042932 7.454783 2.477650 9.341643 8.830638 28 C 10.285214 10.053368 3.777619 11.642494 11.436584 29 C 9.358350 8.612877 3.757656 10.637008 9.974714 30 C 10.404405 9.850944 4.267310 11.723175 11.226545 31 C 11.743568 11.059593 5.696226 13.045585 12.422515 32 H 2.754756 3.846878 4.315884 3.985662 4.819147 33 H 4.122966 4.469652 3.596021 5.447349 5.720115 34 H 2.911700 4.166776 4.690813 4.193668 5.162767 35 H 4.562695 3.810178 4.071620 5.585349 4.972101 36 H 3.379821 2.976935 5.339479 4.165377 3.831244 37 H 4.564295 4.609380 4.327018 5.531768 5.566468 38 H 3.982917 2.873764 4.853449 5.031551 4.185704 39 H 3.354199 1.084388 6.521953 3.870217 2.150116 40 H 2.154430 3.869676 8.645602 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333533 4.594439 7.091799 3.969002 5.093688 43 H 7.559926 8.276310 2.219058 8.913461 9.544025 44 H 5.473017 4.615204 7.990430 5.948506 5.148995 45 H 9.241399 9.482837 2.741000 10.613373 10.831665 46 H 7.261861 6.480071 2.663699 8.514852 7.844602 47 H 11.227891 11.091450 4.656133 12.594750 12.473850 48 H 9.684566 8.681316 4.627465 10.905070 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711970 8.829527 0.000000 24 C 7.839986 2.537071 9.741536 0.000000 25 C 2.088525 7.646135 5.229480 7.986523 0.000000 26 C 8.939404 3.032442 11.055537 1.403270 9.159112 27 C 7.953822 3.767317 9.664055 1.403350 7.744077 28 C 9.981805 4.413836 12.143820 2.424843 9.988944 29 C 9.106445 4.950759 10.886211 2.425339 8.704258 30 C 10.060153 5.213950 12.070572 2.799763 9.784984 31 C 11.293135 6.619203 13.329903 4.228706 10.867716 32 H 4.795486 4.234895 4.849377 5.688826 5.923085 33 H 3.249923 3.770151 6.103264 4.606545 3.888859 34 H 2.647203 4.478352 5.146708 5.954908 4.132123 35 H 6.301330 4.867799 5.729042 4.859762 6.449890 36 H 5.962633 5.803598 4.329447 6.373684 6.413096 37 H 6.875154 4.699961 5.951093 5.374565 7.496041 38 H 3.674280 5.579252 5.081114 5.526008 3.134633 39 H 4.565076 7.204159 3.375933 7.306897 4.120056 40 H 4.623813 8.522396 2.163736 9.958535 5.918726 41 H 5.530770 9.387012 2.146142 9.745125 5.218661 42 H 1.080783 6.907162 4.801262 8.224968 3.148450 43 H 7.572779 1.081137 9.801652 2.946189 8.439568 44 H 3.133656 8.477948 5.777588 8.568417 1.081138 45 H 9.124885 2.741991 11.319682 2.164045 9.569431 46 H 7.291790 4.025871 8.741357 2.147403 6.972311 47 H 10.867608 5.080312 13.144908 3.409922 10.934151 48 H 9.404352 5.892110 11.020777 3.410621 8.771603 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076828 7.509693 8.385239 33 H 5.713146 4.874027 6.801796 6.111543 6.975797 34 H 7.000945 6.394965 8.217649 7.706358 8.531639 35 H 6.181469 4.657347 7.119069 5.837614 6.974670 36 H 7.658883 6.337283 8.712391 7.570745 8.677048 37 H 6.512629 5.579524 7.609808 6.823975 7.748764 38 H 6.866775 5.143717 7.709738 6.217169 7.430242 39 H 8.701438 6.875654 9.571649 7.939876 9.236346 40 H 11.143488 10.181258 12.367788 11.504593 12.536642 41 H 11.132115 9.361617 12.046494 10.424087 11.727615 42 H 9.259560 8.500331 10.384439 9.711345 10.592612 43 H 2.930686 4.310052 4.262440 5.311576 5.294262 44 H 9.743554 8.175443 10.464911 9.016600 10.134621 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289206 3.308205 0.000000 34 H 9.893619 2.581751 1.778910 0.000000 35 H 8.214407 3.061767 4.276266 4.721825 0.000000 36 H 9.952012 2.503468 4.739551 4.525263 1.775950 37 H 9.055394 2.485877 4.903290 4.856034 1.774447 38 H 8.593764 4.033015 2.558945 3.472682 3.479184 39 H 10.375973 4.297633 4.507112 4.625217 3.482582 40 H 13.885990 4.520495 6.126591 4.666470 6.468024 41 H 12.858016 5.795960 6.572171 6.167062 5.527143 42 H 11.873739 4.722309 3.645271 2.546039 6.707202 43 H 6.628723 5.174051 4.587246 5.244095 5.930403 44 H 11.122577 6.856450 4.778224 5.183673 7.046410 45 H 4.583721 6.844853 5.933902 7.029173 6.640091 46 H 4.599548 5.557029 4.369479 5.879700 3.815379 47 H 2.672352 8.959030 7.700922 9.066302 8.134729 48 H 2.673254 8.037759 6.593835 8.230537 6.064136 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817492 0.000000 39 H 3.111691 4.656195 2.404073 0.000000 40 H 4.982633 6.195483 6.007734 4.953965 0.000000 41 H 4.493342 6.263689 4.740442 2.502963 4.302240 42 H 6.196785 7.013693 4.498563 5.231608 4.217643 43 H 6.850058 5.677422 6.556464 8.259276 9.366141 44 H 7.088530 8.242253 3.653995 4.478603 6.709394 45 H 7.967777 6.712133 7.406415 9.221612 11.201795 46 H 5.509715 4.980392 4.217271 5.846298 9.405234 47 H 9.697580 8.517966 8.747401 10.634811 13.283762 48 H 7.818282 7.244984 6.297551 7.902994 11.829249 41 42 43 44 45 41 H 0.000000 42 H 5.997204 0.000000 43 H 10.429833 7.571170 0.000000 44 H 5.425298 4.165325 9.273955 0.000000 45 H 11.588879 9.324077 2.286481 10.236196 0.000000 46 H 8.331311 7.901368 4.774294 7.375349 4.297798 47 H 13.104162 11.225608 4.721099 11.419167 2.461024 48 H 10.349517 10.099089 6.331084 8.962903 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865468 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2640308383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2097261868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3039 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1461 485. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000783 -0.000001320 -0.000001012 2 9 0.000000539 -0.000000753 0.000000672 3 9 -0.000000493 0.000000913 0.000001782 4 8 -0.000000367 0.000000614 0.000000357 5 7 0.000000287 -0.000000315 0.000001659 6 7 0.000000070 -0.000000180 -0.000000962 7 7 -0.000000004 0.000000211 0.000001885 8 7 0.000000301 -0.000000187 0.000002892 9 7 -0.000000533 0.000000554 -0.000002220 10 6 -0.000000031 0.000000071 0.000000432 11 6 0.000000051 -0.000000120 -0.000000482 12 6 0.000000372 -0.000000482 0.000000837 13 6 -0.000000143 0.000000306 0.000000753 14 6 -0.000000352 0.000000444 -0.000000957 15 6 0.000000267 -0.000000478 -0.000000828 16 6 0.000000131 -0.000000135 0.000000893 17 6 -0.000000578 0.000000954 0.000000976 18 6 0.000000325 -0.000000630 -0.000001302 19 6 0.000000012 0.000000072 0.000001210 20 6 -0.000000683 0.000001161 0.000001355 21 6 0.000000536 -0.000000563 0.000002251 22 6 0.000000747 -0.000001248 -0.000001335 23 6 -0.000000343 0.000000727 0.000001449 24 6 0.000000156 -0.000000376 -0.000001492 25 6 0.000000011 0.000000240 0.000002663 26 6 0.000000328 -0.000000782 -0.000001916 27 6 -0.000000292 0.000000247 -0.000001239 28 6 0.000000196 -0.000000584 -0.000001972 29 6 -0.000000527 0.000000516 -0.000001519 30 6 -0.000000249 0.000000101 -0.000001863 31 6 -0.000000170 0.000000421 -0.000002170 32 1 0.000000278 -0.000000483 -0.000000466 33 1 0.000000404 -0.000000567 0.000000635 34 1 0.000000650 -0.000000935 0.000000758 35 1 -0.000000578 0.000000792 -0.000000971 36 1 -0.000000495 0.000000692 -0.000000704 37 1 -0.000000280 0.000000280 -0.000001546 38 1 -0.000000336 0.000000648 0.000000921 39 1 -0.000000778 0.000001284 0.000000909 40 1 0.000000273 -0.000000280 0.000001320 41 1 -0.000000992 0.000001669 0.000001526 42 1 0.000000767 -0.000000969 0.000002174 43 1 0.000000995 -0.000001676 -0.000001558 44 1 -0.000000227 0.000000647 0.000003028 45 1 0.000000694 -0.000001267 -0.000002121 46 1 -0.000000417 0.000000577 -0.000000958 47 1 0.000000418 -0.000000839 -0.000002432 48 1 -0.000000723 0.000001026 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003028 RMS 0.000001024 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 0.000000025 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 16 17 18 46 DE= 5.59D-11 DEPred=-5.82D-12 R=-9.61D+00 Trust test=-9.61D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00273 0.00350 0.00383 0.00571 Eigenvalues --- 0.00753 0.01014 0.01244 0.01418 0.01516 Eigenvalues --- 0.01812 0.01888 0.01904 0.02048 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02212 0.02222 Eigenvalues --- 0.02243 0.02248 0.02257 0.02268 0.02303 Eigenvalues --- 0.02447 0.02494 0.02514 0.02803 0.04022 Eigenvalues --- 0.04865 0.05118 0.05262 0.05613 0.05669 Eigenvalues --- 0.05690 0.05795 0.06284 0.06622 0.06799 Eigenvalues --- 0.07883 0.08088 0.08412 0.09162 0.12679 Eigenvalues --- 0.14414 0.15224 0.15650 0.15945 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16063 0.16098 0.16273 0.16466 0.17082 Eigenvalues --- 0.17334 0.19626 0.20653 0.21801 0.22178 Eigenvalues --- 0.22637 0.22747 0.23249 0.23900 0.24015 Eigenvalues --- 0.24521 0.24647 0.24889 0.24982 0.24993 Eigenvalues --- 0.25271 0.25574 0.25870 0.26474 0.27405 Eigenvalues --- 0.28058 0.28863 0.29897 0.31413 0.32053 Eigenvalues --- 0.32741 0.33674 0.34228 0.34423 0.34456 Eigenvalues --- 0.34458 0.34615 0.34893 0.35216 0.35343 Eigenvalues --- 0.35363 0.35405 0.35473 0.35526 0.35562 Eigenvalues --- 0.35687 0.35897 0.35939 0.36065 0.36544 Eigenvalues --- 0.36944 0.41241 0.41882 0.42348 0.42807 Eigenvalues --- 0.43400 0.44737 0.45117 0.45355 0.46161 Eigenvalues --- 0.46526 0.46588 0.47283 0.47483 0.47704 Eigenvalues --- 0.48811 0.49234 0.49586 0.49857 0.52231 Eigenvalues --- 0.52724 0.53827 0.55167 0.56581 0.60642 Eigenvalues --- 0.64247 0.66109 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.03985848D-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= 1.42719371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 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0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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 0.000033 0.000004 NO Predicted change in Energy=-8.121002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625177 2 9 0 -3.559695 -0.992419 1.760094 3 9 0 -6.957360 -0.900079 -1.465832 4 8 0 -0.770166 0.263984 -1.213840 5 7 0 -2.124548 1.985149 0.756952 6 7 0 1.552753 -1.074007 0.258687 7 7 0 -1.844965 2.693605 -0.358481 8 7 0 -3.712043 3.486069 0.628928 9 7 0 8.602588 0.953160 -1.736076 10 6 0 -1.495268 -0.220717 -0.108246 11 6 0 -0.875460 -1.589153 0.299739 12 6 0 -1.368582 0.791864 1.058035 13 6 0 -2.971496 -0.418796 -0.465680 14 6 0 -0.802954 -2.541055 -0.895479 15 6 0 0.485722 -1.415529 0.911824 16 6 0 -3.933510 -0.789584 0.474208 17 6 0 -3.419598 -0.220230 -1.772637 18 6 0 2.651071 -0.970532 1.080288 19 6 0 -5.275007 -0.957510 0.170320 20 6 0 -4.755528 -0.378308 -2.129772 21 6 0 -3.245017 2.459675 1.321360 22 6 0 2.405817 -1.244614 2.403391 23 6 0 -5.663424 -0.744454 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825475 3.582295 -0.389092 26 6 0 5.135062 -0.651199 1.222378 27 6 0 3.973693 -0.098892 -0.824880 28 6 0 6.336398 -0.258360 0.654166 29 6 0 5.169948 0.295138 -1.404328 30 6 0 6.359044 0.218732 -0.665137 31 6 0 7.595654 0.623395 -1.255836 32 1 0 -1.536794 -2.013755 1.062283 33 1 0 -0.316011 1.058767 1.178586 34 1 0 -1.745610 0.384613 1.994848 35 1 0 -0.130036 -2.139153 -1.654281 36 1 0 -1.793310 -2.675595 -1.338450 37 1 0 -0.428781 -3.517768 -0.577789 38 1 0 -0.977618 1.215312 -1.288389 39 1 0 -2.687371 0.059896 -2.521817 40 1 0 -5.989042 -1.241728 0.934555 41 1 0 -5.094200 -0.222241 -3.148235 42 1 0 -3.669170 2.037189 2.221188 43 1 0 3.088557 -1.220885 3.241341 44 1 0 -2.892437 4.325219 -1.171677 45 1 0 5.134696 -1.033749 2.238168 46 1 0 3.046427 -0.042691 -1.385092 47 1 0 7.259823 -0.323015 1.220652 48 1 0 5.191900 0.663967 -2.424855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998662 3.454251 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809288 7 N 5.875053 4.584258 6.346446 2.791038 1.350654 8 N 7.092631 4.621645 5.844518 4.736272 2.188445 9 N 9.346786 12.803500 15.672253 9.412556 11.061268 10 C 3.817814 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594707 2.911619 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129160 6.394906 2.823237 4.996365 15 C 1.750012 4.154995 7.830608 2.986045 4.289768 16 C 5.229889 1.354393 3.594390 3.737145 3.324369 17 C 6.229944 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300223 5.625579 19 C 6.547653 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880425 3.494060 5.730434 4.168115 1.341335 22 C 1.713245 6.005394 10.136995 5.044510 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857506 24 C 3.976784 7.614472 11.074622 5.077647 6.584729 25 C 7.019102 5.107454 6.190599 3.989448 2.087004 26 C 4.705459 8.718048 12.390121 6.453250 7.737500 27 C 4.965800 8.014512 10.979100 4.773590 6.635810 28 C 6.079603 9.984716 13.477025 7.366514 8.753942 29 C 6.284877 9.374328 12.186219 5.943249 7.793391 30 C 6.760909 10.282510 13.387288 7.150437 8.781453 31 C 8.185865 11.668269 14.634046 8.373642 10.019383 32 H 2.798471 2.371117 6.083928 3.310068 4.053384 33 H 3.250926 3.881623 7.411986 2.561569 2.075275 34 H 3.284152 2.289591 6.386632 3.355849 2.058567 35 H 4.397637 4.973482 6.941410 2.525633 5.177065 36 H 4.823170 3.943878 5.462243 3.115040 5.120836 37 H 3.893224 4.652495 7.089659 3.850032 5.910944 38 H 5.149721 4.564476 6.345367 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843656 40 H 6.965187 2.577868 2.610790 5.841185 5.037717 41 H 8.341818 5.199959 2.600252 4.761888 5.379767 42 H 5.772678 3.066450 5.747508 4.831966 2.128979 43 H 2.450477 6.815096 11.098686 6.078092 6.605097 44 H 7.962774 6.108829 6.626754 4.582515 3.128129 45 H 4.438876 8.707622 12.647344 6.961886 8.000273 46 H 4.889543 7.378009 10.040786 3.832722 5.953106 47 H 6.784794 10.853620 14.480279 8.411423 9.675178 48 H 7.108405 9.841130 12.287005 6.096948 8.087017 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601886 10.680744 12.792929 0.000000 10 C 3.186405 2.945874 4.381527 10.295364 0.000000 11 C 2.482595 4.440181 5.823440 10.022040 1.556673 12 C 3.557335 2.418692 3.596482 10.356510 1.549703 13 C 4.628482 3.311737 4.122445 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068782 2.546174 15 C 1.296835 4.891907 6.459639 8.860338 2.528328 16 C 5.497856 4.145841 4.284180 12.848201 2.570581 17 C 5.438703 3.601352 4.426024 12.079369 2.544257 18 C 1.375514 5.975809 7.781661 6.859523 4.378009 19 C 6.829326 5.037406 4.732713 14.137633 3.860945 20 C 6.781087 4.587538 4.861347 13.430082 3.839362 21 C 6.052667 2.199257 1.323277 12.328148 3.505694 22 C 2.314428 6.419240 7.934500 7.769516 4.751331 23 C 7.358994 5.198170 4.985515 14.378779 4.327197 24 C 2.448084 6.695868 8.660630 5.392016 5.477352 25 C 6.424145 1.323671 1.353376 11.803700 4.038715 26 C 3.733685 7.899849 9.784705 4.832200 6.776219 27 C 2.825936 6.470885 8.604420 4.833608 5.517058 28 C 4.868772 8.756383 10.723458 3.509510 7.868778 29 C 4.210021 7.487018 9.654322 3.510850 6.809628 30 C 5.062120 8.574660 10.666625 2.592255 7.886283 31 C 6.456904 9.706509 11.815721 1.163310 9.201867 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981144 2.715321 4.210339 9.383380 2.164176 34 H 4.002628 3.298404 3.918115 11.014911 2.202748 35 H 2.761478 5.289200 7.048897 9.264331 2.816821 36 H 4.038820 5.458141 6.746719 11.018197 2.762002 37 H 3.255478 6.374545 7.828774 10.143790 3.496915 38 H 3.746626 1.949966 4.038505 9.594244 1.929476 39 H 5.195728 3.510853 4.766110 11.352466 2.706507 40 H 7.573877 5.859365 5.256444 14.995516 4.724819 41 H 7.517620 5.180966 5.470729 13.819471 4.711035 42 H 6.387443 3.226964 2.153227 12.939518 3.905157 43 H 3.358048 7.254073 8.673424 7.739877 5.764678 44 H 7.138438 2.102535 2.148978 11.992703 4.873243 45 H 4.092710 8.327750 10.063956 5.636373 7.079767 46 H 2.448812 5.697979 7.885768 5.655603 4.721125 47 H 5.836095 9.720639 11.629321 3.489109 8.855961 48 H 4.844104 7.609652 9.827007 3.491539 7.132150 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852708 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887392 18 C 3.664474 4.389094 5.857277 4.277907 2.217011 19 C 4.446543 4.371328 2.449668 4.862387 5.826287 20 C 4.735357 4.796126 2.440002 4.671595 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394751 22 C 3.912906 4.494809 6.150532 4.781162 2.437365 23 C 5.072287 5.065909 2.795582 5.187936 6.518951 24 C 4.922753 5.507433 6.977037 5.317693 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152836 6.663845 8.283710 6.581558 4.721971 27 C 5.196145 5.733996 6.961826 5.365212 4.112859 28 C 7.342174 7.786706 9.376390 7.653916 5.969575 29 C 6.557541 7.004451 8.226413 6.631627 5.498446 30 C 7.519141 7.938136 9.354422 7.678782 6.297105 31 C 8.892410 9.259585 10.647778 8.982217 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743411 1.088863 2.863994 4.219256 3.064685 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706051 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600132 4.902580 40 H 5.164535 5.049693 3.426873 5.650910 6.477137 41 H 5.617361 5.709759 3.426457 5.372765 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558671 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419740 4.447285 4.796912 7.182475 6.979192 45 H 6.339396 6.856982 8.567340 6.880944 4.849526 46 H 4.539977 5.114455 6.099358 4.615113 3.703743 47 H 8.284564 8.701653 10.369801 8.625896 6.868581 48 H 7.022309 7.428782 8.464738 6.967742 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825561 4.137983 4.716577 22 C 6.641977 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082676 25 C 4.591988 4.089789 7.271854 5.188736 4.737241 26 C 9.100434 9.074032 2.508461 10.467579 10.446777 27 C 8.042918 7.454778 2.477650 9.341633 8.830635 28 C 10.285212 10.053371 3.777618 11.642493 11.436587 29 C 9.358336 8.612871 3.757656 10.636998 9.974712 30 C 10.404397 9.850943 4.267309 11.723169 11.226546 31 C 11.743559 11.059592 5.696226 13.045578 12.422515 32 H 2.754754 3.846876 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596011 5.447349 5.720116 34 H 2.911698 4.166774 4.690804 4.193666 5.162765 35 H 4.562699 3.810183 4.071622 5.585354 4.972107 36 H 3.379826 2.976936 5.339481 4.165384 3.831247 37 H 4.564297 4.609382 4.327022 5.531771 5.566471 38 H 3.982920 2.873768 4.853446 5.031554 4.185709 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856048 3.403839 1.084584 42 H 3.333535 4.594438 7.091790 3.969004 5.093687 43 H 7.559924 8.276313 2.219058 8.913458 9.544027 44 H 5.473023 4.615209 7.990420 5.948515 5.149003 45 H 9.241402 9.482843 2.740999 10.613375 10.831668 46 H 7.261843 6.480061 2.663699 8.514838 7.844597 47 H 11.227892 11.091455 4.656133 12.594751 12.473855 48 H 9.684549 8.681307 4.627465 10.905058 10.006236 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711973 8.829526 0.000000 24 C 7.839966 2.537070 9.741534 0.000000 25 C 2.088525 7.646137 5.229486 7.986502 0.000000 26 C 8.939410 3.032443 11.055538 1.403270 9.159119 27 C 7.953765 3.767312 9.664050 1.403350 7.744012 28 C 9.981801 4.413836 12.143821 2.424843 9.988940 29 C 9.106383 4.950755 10.886206 2.425339 8.704188 30 C 10.060118 5.213948 12.070569 2.799762 9.784944 31 C 11.293096 6.619200 13.329901 4.228706 10.867670 32 H 4.795489 4.234894 4.849375 5.688826 5.923087 33 H 3.249923 3.770154 6.103264 4.606526 3.888857 34 H 2.647204 4.478352 5.146706 5.954893 4.132124 35 H 6.301330 4.867797 5.729048 4.859768 6.449889 36 H 5.962636 5.803597 4.329452 6.373689 6.413098 37 H 6.875156 4.699959 5.951096 5.374575 7.496041 38 H 3.674278 5.579257 5.081118 5.525998 3.134631 39 H 4.565075 7.204164 3.375933 7.306899 4.120058 40 H 4.623817 8.522391 2.163736 9.958529 5.918733 41 H 5.530771 9.387015 2.146142 9.745128 5.218666 42 H 1.080783 6.907163 4.801261 8.224949 3.148450 43 H 7.572780 1.081137 9.801651 2.946187 8.439570 44 H 3.133656 8.477950 5.777597 8.568395 1.081138 45 H 9.124918 2.741996 11.319684 2.164045 9.569465 46 H 7.291706 4.025866 8.741349 2.147403 6.972214 47 H 10.867620 5.080314 13.144910 3.409922 10.934164 48 H 9.404268 5.892105 11.020770 3.410621 8.771503 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811451 6.131358 8.076826 7.509697 8.385240 33 H 5.713152 4.873973 6.801792 6.111491 6.975768 34 H 7.000948 6.394926 8.217645 7.706319 8.531616 35 H 6.181459 4.657377 7.119064 5.837643 6.974682 36 H 7.658874 6.337308 8.712387 7.570769 8.677059 37 H 6.512617 5.579565 7.609803 6.824016 7.748783 38 H 6.866781 5.143681 7.709738 6.217132 7.430224 39 H 8.701443 6.875651 9.571654 7.939873 9.236347 40 H 11.143486 10.181246 12.367785 11.504581 12.536634 41 H 11.132119 9.361617 12.046498 10.424089 11.727619 42 H 9.259566 8.500278 10.384435 9.711288 10.592580 43 H 2.930689 4.310044 4.262440 5.311567 5.294257 44 H 9.743561 8.175375 10.464907 9.016525 10.134580 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289174 3.308206 0.000000 34 H 9.893594 2.581753 1.778910 0.000000 35 H 8.214422 3.061767 4.276262 4.721824 0.000000 36 H 9.952025 2.503468 4.739550 4.525264 1.775950 37 H 9.055416 2.485877 4.903289 4.856035 1.774447 38 H 8.593744 4.033015 2.558944 3.472681 3.479183 39 H 10.375975 4.297631 4.507113 4.625215 3.482585 40 H 13.885982 4.520492 6.126591 4.666468 6.468029 41 H 12.858020 5.795958 6.572172 6.167060 5.527149 42 H 11.873701 4.722312 3.645272 2.546040 6.707203 43 H 6.628718 5.174051 4.587249 5.244096 5.930402 44 H 11.122528 6.856452 4.778223 5.183674 7.046409 45 H 4.583722 6.844845 5.933932 7.029194 6.640066 46 H 4.599549 5.557036 4.369398 5.879643 3.815433 47 H 2.672353 8.959027 7.700932 9.066308 8.134716 48 H 2.673254 8.037765 6.593765 8.230484 6.064180 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817491 0.000000 39 H 3.111690 4.656195 2.404077 0.000000 40 H 4.982640 6.195486 6.007736 4.953965 0.000000 41 H 4.493345 6.263691 4.740446 2.502964 4.302240 42 H 6.196790 7.013696 4.498562 5.231607 4.217645 43 H 6.850057 5.677419 6.556469 8.259281 9.366136 44 H 7.088532 8.242254 3.653994 4.478605 6.709403 45 H 7.967754 6.712097 7.406434 9.221618 11.201795 46 H 5.509755 4.980459 4.217211 5.846290 9.405220 47 H 9.697569 8.517950 8.747409 10.634818 13.283761 48 H 7.818319 7.245042 6.297499 7.902988 11.829235 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429836 7.571171 0.000000 44 H 5.425305 4.165325 9.273957 0.000000 45 H 11.588882 9.324109 2.286495 10.236232 0.000000 46 H 8.331310 7.901291 4.774284 7.375248 4.297798 47 H 13.104168 11.225619 4.721103 11.419181 2.461025 48 H 10.349517 10.099011 6.331074 8.962797 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643968533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100922015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3347 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2828 2635. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000792 -0.000001320 -0.000001041 2 9 0.000000541 -0.000000764 0.000000650 3 9 -0.000000419 0.000000919 0.000001806 4 8 -0.000000312 0.000000556 0.000000474 5 7 0.000000428 -0.000000384 0.000001670 6 7 0.000000098 -0.000000171 -0.000001022 7 7 -0.000000070 0.000000234 0.000001899 8 7 0.000000315 -0.000000267 0.000002846 9 7 -0.000000471 0.000000569 -0.000002233 10 6 -0.000000015 0.000000091 0.000000327 11 6 0.000000009 -0.000000101 -0.000000477 12 6 0.000000361 -0.000000492 0.000000866 13 6 -0.000000140 0.000000317 0.000000766 14 6 -0.000000335 0.000000432 -0.000000986 15 6 0.000000226 -0.000000471 -0.000000737 16 6 0.000000073 -0.000000121 0.000000890 17 6 -0.000000543 0.000000943 0.000001010 18 6 0.000000264 -0.000000638 -0.000001315 19 6 0.000000144 0.000000063 0.000001303 20 6 -0.000000664 0.000001178 0.000001338 21 6 0.000000425 -0.000000453 0.000002208 22 6 0.000000749 -0.000001242 -0.000001347 23 6 -0.000000480 0.000000710 0.000001382 24 6 0.000000135 -0.000000375 -0.000001484 25 6 -0.000000025 0.000000328 0.000002712 26 6 0.000000426 -0.000000744 -0.000001896 27 6 -0.000000200 0.000000263 -0.000001363 28 6 0.000000237 -0.000000500 -0.000002141 29 6 -0.000000386 0.000000492 -0.000001453 30 6 -0.000000179 0.000000118 -0.000001879 31 6 -0.000000521 0.000000302 -0.000002026 32 1 0.000000292 -0.000000483 -0.000000477 33 1 0.000000434 -0.000000595 0.000000640 34 1 0.000000658 -0.000000909 0.000000761 35 1 -0.000000579 0.000000787 -0.000000977 36 1 -0.000000490 0.000000695 -0.000000702 37 1 -0.000000287 0.000000284 -0.000001536 38 1 -0.000000425 0.000000643 0.000000904 39 1 -0.000000787 0.000001304 0.000000886 40 1 0.000000242 -0.000000282 0.000001297 41 1 -0.000000990 0.000001673 0.000001516 42 1 0.000000804 -0.000000987 0.000002174 43 1 0.000000981 -0.000001701 -0.000001518 44 1 -0.000000209 0.000000624 0.000003045 45 1 0.000000692 -0.000001233 -0.000002091 46 1 -0.000000425 0.000000549 -0.000000953 47 1 0.000000362 -0.000000821 -0.000002428 48 1 -0.000000736 0.000000981 -0.000001286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001023 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 0.000000030 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 16 17 18 47 DE= -9.46D-11 DEPred=-8.12D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00256 0.00358 0.00378 0.00577 Eigenvalues --- 0.00747 0.01019 0.01297 0.01419 0.01516 Eigenvalues --- 0.01811 0.01888 0.01911 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02164 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02212 0.02222 Eigenvalues --- 0.02243 0.02248 0.02256 0.02269 0.02312 Eigenvalues --- 0.02447 0.02494 0.02514 0.02805 0.04024 Eigenvalues --- 0.04866 0.05119 0.05264 0.05620 0.05669 Eigenvalues --- 0.05690 0.05804 0.06327 0.06641 0.06816 Eigenvalues --- 0.07900 0.08118 0.08437 0.09162 0.12671 Eigenvalues --- 0.14484 0.15299 0.15603 0.15949 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16013 Eigenvalues --- 0.16062 0.16096 0.16275 0.16467 0.17079 Eigenvalues --- 0.17390 0.19632 0.20597 0.21869 0.22185 Eigenvalues --- 0.22651 0.22767 0.23243 0.23907 0.24026 Eigenvalues --- 0.24541 0.24645 0.24890 0.24984 0.24995 Eigenvalues --- 0.25264 0.25579 0.25871 0.26490 0.27402 Eigenvalues --- 0.28067 0.28874 0.29907 0.31407 0.32069 Eigenvalues --- 0.32747 0.33700 0.34224 0.34420 0.34455 Eigenvalues --- 0.34463 0.34615 0.34891 0.35216 0.35343 Eigenvalues --- 0.35364 0.35415 0.35478 0.35526 0.35565 Eigenvalues --- 0.35687 0.35897 0.35945 0.36071 0.36531 Eigenvalues --- 0.36927 0.41247 0.41814 0.42345 0.42819 Eigenvalues --- 0.43370 0.44779 0.45104 0.45377 0.46205 Eigenvalues --- 0.46532 0.46665 0.47377 0.47480 0.47757 Eigenvalues --- 0.48858 0.49261 0.49591 0.49848 0.52214 Eigenvalues --- 0.52726 0.53854 0.55209 0.56569 0.60682 Eigenvalues --- 0.64242 0.66159 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.12628157D-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: 0.39202 0.60798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 -0.00000 0.00000 -0.00000 2.63775 R26 2.06156 0.00000 -0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 0.00000 -0.00000 2.64979 R50 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0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D80 -3.13599 -0.00000 -0.00000 0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D84 -0.00642 0.00000 0.00000 -0.00000 -0.00000 -0.00642 D85 0.00329 0.00000 -0.00000 0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D87 3.12968 0.00000 0.00000 -0.00000 0.00000 3.12968 D88 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00077 D89 -2.96253 -0.00000 -0.00003 -0.00000 -0.00003 -2.96255 D90 0.18148 -0.00000 -0.00003 -0.00000 -0.00003 0.18145 D91 0.19484 -0.00000 -0.00003 -0.00000 -0.00003 0.19481 D92 -2.94434 -0.00000 -0.00003 -0.00000 -0.00003 -2.94437 D93 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D94 0.00075 0.00000 -0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 -0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D102 0.02424 -0.00000 -0.00000 -0.00000 -0.00000 0.02424 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 -0.00000 -0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D106 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 -0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 -0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 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=-1.244528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648165 2.625175 2 9 0 -3.559696 -0.992426 1.760090 3 9 0 -6.957357 -0.900079 -1.465842 4 8 0 -0.770165 0.263994 -1.213834 5 7 0 -2.124556 1.985148 0.756963 6 7 0 1.552755 -1.074005 0.258685 7 7 0 -1.844975 2.693609 -0.358467 8 7 0 -3.712056 3.486063 0.628945 9 7 0 8.602595 0.953138 -1.736084 10 6 0 -1.495268 -0.220712 -0.108244 11 6 0 -0.875458 -1.589149 0.299736 12 6 0 -1.368586 0.791864 1.058041 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802950 -2.541046 -0.895486 15 6 0 0.485724 -1.415526 0.911822 16 6 0 -3.933510 -0.789587 0.474204 17 6 0 -3.419596 -0.220222 -1.772638 18 6 0 2.651073 -0.970529 1.080287 19 6 0 -5.275007 -0.957514 0.170313 20 6 0 -4.755525 -0.378302 -2.129776 21 6 0 -3.245026 2.459668 1.321373 22 6 0 2.405817 -1.244609 2.403390 23 6 0 -5.663422 -0.744453 -1.145943 24 6 0 3.937305 -0.573021 0.495448 25 6 0 -2.825487 3.582296 -0.389075 26 6 0 5.135060 -0.651169 1.222387 27 6 0 3.973701 -0.098927 -0.824894 28 6 0 6.336396 -0.258335 0.654174 29 6 0 5.169957 0.295097 -1.404343 30 6 0 6.359049 0.218721 -0.665142 31 6 0 7.595660 0.623379 -1.255843 32 1 0 -1.536792 -2.013755 1.062278 33 1 0 -0.316016 1.058769 1.178594 34 1 0 -1.745614 0.384607 1.994853 35 1 0 -0.130032 -2.139141 -1.654287 36 1 0 -1.793306 -2.675586 -1.338458 37 1 0 -0.428776 -3.517760 -0.577800 38 1 0 -0.977622 1.215322 -1.288381 39 1 0 -2.687368 0.059909 -2.521816 40 1 0 -5.989042 -1.241737 0.934545 41 1 0 -5.094196 -0.222230 -3.148239 42 1 0 -3.669178 2.037177 2.221200 43 1 0 3.088556 -1.220883 3.241340 44 1 0 -2.892452 4.325223 -1.171657 45 1 0 5.134690 -1.033689 2.238188 46 1 0 3.046439 -0.042749 -1.385114 47 1 0 7.259818 -0.322967 1.220669 48 1 0 5.191914 0.663899 -2.424881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552181 4.266649 6.300787 0.000000 5 N 4.998657 3.454249 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058515 4.809294 7 N 5.875048 4.584256 6.346442 2.791038 1.350654 8 N 7.092625 4.621641 5.844514 4.736273 2.188445 9 N 9.346787 12.803507 15.672254 9.412561 11.061288 10 C 3.817811 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594702 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952395 4.129159 6.394904 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247900 9.940305 4.300222 5.625584 19 C 6.547653 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880419 3.494058 5.730433 4.168116 1.341335 22 C 1.713245 6.005396 10.136996 5.044507 5.802269 23 C 7.499472 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614476 11.074623 5.077648 6.584738 25 C 7.019097 5.107450 6.190594 3.989449 2.087005 26 C 4.705459 8.718048 12.390120 6.453246 7.737494 27 C 4.965801 8.014522 10.979103 4.773600 6.635841 28 C 6.079603 9.984718 13.477024 7.366512 8.753941 29 C 6.284878 9.374338 12.186221 5.943258 7.793423 30 C 6.760910 10.282516 13.387289 7.150441 8.781469 31 C 8.185866 11.668275 14.634047 8.373646 10.019401 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250920 3.881623 7.411986 2.561568 2.075275 34 H 3.284147 2.289591 6.386634 3.355848 2.058567 35 H 4.397639 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943876 5.462241 3.115041 5.120836 37 H 3.893228 4.652494 7.089657 3.850033 5.910944 38 H 5.149718 4.564475 6.345364 0.976535 2.468101 39 H 6.423642 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379766 42 H 5.772672 3.066448 5.747510 4.831967 2.128979 43 H 2.450476 6.815097 11.098686 6.078089 6.605096 44 H 7.962769 6.108825 6.626747 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961878 8.000253 46 H 4.889544 7.378022 10.040790 3.832740 5.953154 47 H 6.784793 10.853618 14.480278 8.411418 9.675168 48 H 7.108407 9.841142 12.287009 6.096962 8.087061 6 7 8 9 10 6 N 0.000000 7 N 5.110808 0.000000 8 N 6.974922 2.255872 0.000000 9 N 7.601885 10.680767 12.792955 0.000000 10 C 3.186407 2.945874 4.381527 10.295369 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557340 2.418693 3.596482 10.356524 1.549703 13 C 4.628483 3.311735 4.122443 11.724150 1.531746 14 C 3.005606 5.364309 6.863879 10.068774 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497858 4.145837 4.284176 12.848206 2.570581 17 C 5.438703 3.601350 4.426023 12.079370 2.544257 18 C 1.375514 5.975815 7.781666 6.859524 4.378010 19 C 6.829327 5.037402 4.732709 14.137637 3.860945 20 C 6.781088 4.587534 4.861345 13.430082 3.839362 21 C 6.052672 2.199257 1.323277 12.328170 3.505694 22 C 2.314428 6.419240 7.934500 7.769517 4.751330 23 C 7.358994 5.198166 4.985511 14.378781 4.327197 24 C 2.448084 6.695879 8.660641 5.392016 5.477354 25 C 6.424152 1.323671 1.353376 11.803727 4.038715 26 C 3.733687 7.899843 9.784699 4.832200 6.776217 27 C 2.825933 6.470920 8.604456 4.833608 5.517068 28 C 4.868773 8.756383 10.723458 3.509510 7.868778 29 C 4.210019 7.487055 9.654361 3.510851 6.809637 30 C 5.062120 8.574679 10.666646 2.592255 7.886287 31 C 6.456904 9.706530 11.815745 1.163311 9.201872 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981151 2.715322 4.210340 9.383396 2.164176 34 H 4.002632 3.298404 3.918115 11.014924 2.202748 35 H 2.761476 5.289201 7.048898 9.264322 2.816822 36 H 4.038818 5.458141 6.746717 11.018189 2.762002 37 H 3.255474 6.374545 7.828773 10.143778 3.496915 38 H 3.746630 1.949967 4.038506 9.594256 1.929475 39 H 5.195728 3.510852 4.766110 11.352467 2.706507 40 H 7.573878 5.859362 5.256439 14.995520 4.724819 41 H 7.517620 5.180963 5.470728 13.819470 4.711035 42 H 6.387448 3.226964 2.153227 12.939538 3.905157 43 H 3.358048 7.254073 8.673423 7.739880 5.764677 44 H 7.138445 2.102534 2.148978 11.992733 4.873242 45 H 4.092715 8.327730 10.063932 5.636372 7.079761 46 H 2.448807 5.698033 7.885823 5.655603 4.721141 47 H 5.836097 9.720630 11.629310 3.489109 8.855958 48 H 4.844101 7.609704 9.827062 3.491539 7.132163 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389098 5.857278 4.277905 2.217011 19 C 4.446543 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394752 22 C 3.912906 4.494808 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507440 6.977039 5.317690 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152838 6.663840 8.283708 6.581564 4.721972 27 C 5.196143 5.734020 6.961832 5.365196 4.112858 28 C 7.342175 7.786705 9.376389 7.653919 5.969576 29 C 6.557539 7.004475 8.226420 6.631611 5.498445 30 C 7.519140 7.938148 9.354425 7.678776 6.297105 31 C 8.892409 9.259598 10.647782 8.982210 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064686 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416168 2.706049 3.780896 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558671 43 H 4.949956 5.355750 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339401 6.856966 8.567336 6.880960 4.849529 46 H 4.539972 5.114492 6.099369 4.615086 3.703740 47 H 8.284567 8.701646 10.369799 8.625903 6.868582 48 H 7.022305 7.428814 8.464747 6.967720 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096972 6.825566 4.137982 4.716578 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591984 4.089786 7.271860 5.188731 4.737237 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042926 7.454782 2.477650 9.341638 8.830638 28 C 10.285212 10.053370 3.777619 11.642493 11.436586 29 C 9.358344 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743564 11.059593 5.696226 13.045582 12.422516 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596016 5.447349 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810181 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165381 3.831246 37 H 4.564296 4.609381 4.327020 5.531770 5.566470 38 H 3.982918 2.873765 4.853448 5.031552 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594440 7.091794 3.969004 5.093690 43 H 7.559925 8.276312 2.219058 8.913459 9.544026 44 H 5.473019 4.615206 7.990426 5.948509 5.148997 45 H 9.241400 9.482840 2.741000 10.613373 10.831666 46 H 7.261853 6.480068 2.663699 8.514846 7.844601 47 H 11.227890 11.091452 4.656133 12.594750 12.473853 48 H 9.684559 8.681313 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839976 2.537071 9.741535 0.000000 25 C 2.088525 7.646137 5.229482 7.986513 0.000000 26 C 8.939404 3.032442 11.055537 1.403270 9.159113 27 C 7.953797 3.767315 9.664053 1.403350 7.744050 28 C 9.981800 4.413836 12.143820 2.424843 9.988940 29 C 9.106417 4.950757 10.886209 2.425339 8.704228 30 C 10.060136 5.213949 12.070571 2.799763 9.784966 31 C 11.293116 6.619202 13.329903 4.228706 10.867695 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770152 6.103264 4.606535 3.888858 34 H 2.647203 4.478351 5.146707 5.954900 4.132124 35 H 6.301331 4.867798 5.729046 4.859765 6.449889 36 H 5.962635 5.803598 4.329450 6.373686 6.413096 37 H 6.875155 4.699960 5.951095 5.374570 7.496041 38 H 3.674279 5.579256 5.081115 5.526004 3.134632 39 H 4.565076 7.204162 3.375933 7.306899 4.120057 40 H 4.623814 8.522393 2.163736 9.958532 5.918728 41 H 5.530772 9.387014 2.146142 9.745127 5.218663 42 H 1.080783 6.907161 4.801263 8.224957 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439570 44 H 3.133656 8.477950 5.777590 8.568408 1.081138 45 H 9.124896 2.741993 11.319683 2.164045 9.569443 46 H 7.291754 4.025869 8.741354 2.147403 6.972271 47 H 10.867609 5.080313 13.144909 3.409922 10.934154 48 H 9.404316 5.892108 11.020774 3.410621 8.771560 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509694 8.385239 33 H 5.713146 4.874002 6.801791 6.111519 6.975782 34 H 7.000944 6.394947 8.217645 7.706340 8.531627 35 H 6.181465 4.657359 7.119067 5.837626 6.974675 36 H 7.658880 6.337293 8.712390 7.570755 8.677053 37 H 6.512626 5.579542 7.609808 6.823993 7.748774 38 H 6.866777 5.143703 7.709737 6.217153 7.430234 39 H 8.701441 6.875654 9.571652 7.939876 9.236348 40 H 11.143486 10.181253 12.367786 11.504588 12.536638 41 H 11.132117 9.361618 12.046497 10.424089 11.727618 42 H 9.259559 8.500307 10.384433 9.711319 10.592595 43 H 2.930687 4.310049 4.262440 5.311573 5.294260 44 H 9.743555 8.175415 10.464908 9.016568 10.134603 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289190 3.308206 0.000000 34 H 9.893606 2.581753 1.778910 0.000000 35 H 8.214414 3.061767 4.276263 4.721825 0.000000 36 H 9.952018 2.503468 4.739550 4.525264 1.775950 37 H 9.055405 2.485877 4.903290 4.856035 1.774447 38 H 8.593755 4.033015 2.558945 3.472682 3.479183 39 H 10.375975 4.297631 4.507113 4.625216 3.482584 40 H 13.885986 4.520493 6.126591 4.666469 6.468028 41 H 12.858019 5.795958 6.572172 6.167061 5.527147 42 H 11.873720 4.722311 3.645271 2.546039 6.707203 43 H 6.628721 5.174051 4.587248 5.244095 5.930402 44 H 11.122555 6.856451 4.778224 5.183673 7.046409 45 H 4.583721 6.844850 5.933912 7.029179 6.640082 46 H 4.599549 5.557032 4.369444 5.879675 3.815401 47 H 2.672353 8.959029 7.700923 9.066301 8.134724 48 H 2.673254 8.037761 6.593804 8.230513 6.064154 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404074 0.000000 40 H 4.982637 6.195484 6.007735 4.953965 0.000000 41 H 4.493343 6.263690 4.740443 2.502964 4.302240 42 H 6.196789 7.013695 4.498563 5.231609 4.217645 43 H 6.850057 5.677420 6.556468 8.259279 9.366137 44 H 7.088530 8.242253 3.653995 4.478603 6.709396 45 H 7.967769 6.712120 7.406423 9.221615 11.201794 46 H 5.509731 4.980420 4.217247 5.846296 9.405228 47 H 9.697576 8.517962 8.747404 10.634815 13.283761 48 H 7.818297 7.245008 6.297530 7.902993 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429835 7.571169 0.000000 44 H 5.425300 4.165325 9.273958 0.000000 45 H 11.588881 9.324086 2.286486 10.236209 0.000000 46 H 8.331312 7.901335 4.774290 7.375308 4.297798 47 H 13.104165 11.225608 4.721101 11.419171 2.461024 48 H 10.349518 10.099054 6.331081 8.962859 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642009255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098962755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3616 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2621 2159. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000795 -0.000001309 -0.000001033 2 9 0.000000537 -0.000000756 0.000000658 3 9 -0.000000471 0.000000915 0.000001787 4 8 -0.000000372 0.000000625 0.000000405 5 7 0.000000417 -0.000000244 0.000001453 6 7 0.000000103 -0.000000176 -0.000000987 7 7 -0.000000166 0.000000197 0.000002078 8 7 0.000000192 -0.000000050 0.000002853 9 7 -0.000000449 0.000000582 -0.000002259 10 6 -0.000000026 0.000000117 0.000000394 11 6 0.000000072 -0.000000137 -0.000000469 12 6 0.000000336 -0.000000424 0.000000860 13 6 -0.000000135 0.000000293 0.000000753 14 6 -0.000000352 0.000000440 -0.000000950 15 6 0.000000185 -0.000000491 -0.000000785 16 6 0.000000139 -0.000000126 0.000000910 17 6 -0.000000561 0.000000952 0.000000982 18 6 0.000000385 -0.000000616 -0.000001235 19 6 0.000000020 0.000000068 0.000001208 20 6 -0.000000684 0.000001163 0.000001346 21 6 0.000000595 -0.000000699 0.000002306 22 6 0.000000736 -0.000001242 -0.000001405 23 6 -0.000000370 0.000000721 0.000001445 24 6 0.000000120 -0.000000381 -0.000001515 25 6 0.000000186 0.000000158 0.000002577 26 6 0.000000355 -0.000000767 -0.000001948 27 6 -0.000000221 0.000000260 -0.000001238 28 6 0.000000224 -0.000000515 -0.000002163 29 6 -0.000000400 0.000000512 -0.000001443 30 6 -0.000000138 0.000000125 -0.000001896 31 6 -0.000000543 0.000000299 -0.000001988 32 1 0.000000282 -0.000000481 -0.000000466 33 1 0.000000400 -0.000000595 0.000000636 34 1 0.000000657 -0.000000931 0.000000764 35 1 -0.000000576 0.000000795 -0.000000978 36 1 -0.000000501 0.000000689 -0.000000713 37 1 -0.000000281 0.000000274 -0.000001549 38 1 -0.000000360 0.000000616 0.000000918 39 1 -0.000000786 0.000001292 0.000000900 40 1 0.000000266 -0.000000279 0.000001315 41 1 -0.000000984 0.000001670 0.000001531 42 1 0.000000738 -0.000000992 0.000002223 43 1 0.000000983 -0.000001685 -0.000001551 44 1 -0.000000250 0.000000664 0.000003039 45 1 0.000000693 -0.000001272 -0.000002098 46 1 -0.000000425 0.000000575 -0.000000961 47 1 0.000000371 -0.000000845 -0.000002434 48 1 -0.000000738 0.000001007 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003039 RMS 0.000001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000028 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 17 18 48 DE= 3.46D-11 DEPred=-1.24D-11 R=-2.78D+00 Trust test=-2.78D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00273 0.00349 0.00383 0.00572 Eigenvalues --- 0.00751 0.01015 0.01237 0.01419 0.01516 Eigenvalues --- 0.01811 0.01890 0.01905 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02213 0.02222 Eigenvalues --- 0.02243 0.02247 0.02257 0.02268 0.02306 Eigenvalues --- 0.02449 0.02495 0.02513 0.02802 0.04020 Eigenvalues --- 0.04865 0.05104 0.05259 0.05609 0.05668 Eigenvalues --- 0.05690 0.05791 0.06280 0.06618 0.06814 Eigenvalues --- 0.07881 0.08085 0.08414 0.09160 0.12667 Eigenvalues --- 0.14388 0.15206 0.15625 0.15945 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16061 0.16097 0.16274 0.16464 0.17082 Eigenvalues --- 0.17325 0.19631 0.20660 0.21780 0.22171 Eigenvalues --- 0.22627 0.22743 0.23226 0.23904 0.24005 Eigenvalues --- 0.24508 0.24648 0.24890 0.24986 0.24997 Eigenvalues --- 0.25265 0.25587 0.25869 0.26464 0.27390 Eigenvalues --- 0.28076 0.28866 0.29911 0.31408 0.32046 Eigenvalues --- 0.32739 0.33667 0.34225 0.34403 0.34453 Eigenvalues --- 0.34458 0.34616 0.34893 0.35195 0.35343 Eigenvalues --- 0.35364 0.35410 0.35475 0.35524 0.35562 Eigenvalues --- 0.35713 0.35897 0.35947 0.36065 0.36505 Eigenvalues --- 0.36949 0.41169 0.41790 0.42336 0.42807 Eigenvalues --- 0.43502 0.44734 0.45100 0.45355 0.46154 Eigenvalues --- 0.46529 0.46564 0.47305 0.47479 0.47723 Eigenvalues --- 0.48816 0.49227 0.49563 0.49862 0.52220 Eigenvalues --- 0.52707 0.53831 0.55163 0.56591 0.60631 Eigenvalues --- 0.64123 0.66133 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.26676880D-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= 1.59063753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 -0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 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0.00000 2.10959 A59 2.25182 -0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07593 -0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.334742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625178 2 9 0 -3.559695 -0.992416 1.760095 3 9 0 -6.957360 -0.900081 -1.465832 4 8 0 -0.770166 0.263983 -1.213840 5 7 0 -2.124548 1.985150 0.756950 6 7 0 1.552753 -1.074006 0.258688 7 7 0 -1.844965 2.693605 -0.358483 8 7 0 -3.712044 3.486069 0.628923 9 7 0 8.602588 0.953162 -1.736076 10 6 0 -1.495268 -0.220716 -0.108245 11 6 0 -0.875460 -1.589152 0.299741 12 6 0 -1.368582 0.791866 1.058034 13 6 0 -2.971496 -0.418797 -0.465680 14 6 0 -0.802954 -2.541055 -0.895477 15 6 0 0.485722 -1.415528 0.911825 16 6 0 -3.933510 -0.789583 0.474209 17 6 0 -3.419598 -0.220232 -1.772636 18 6 0 2.651071 -0.970532 1.080289 19 6 0 -5.275007 -0.957510 0.170321 20 6 0 -4.755528 -0.378311 -2.129772 21 6 0 -3.245017 2.459676 1.321357 22 6 0 2.405818 -1.244615 2.403391 23 6 0 -5.663424 -0.744456 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825475 3.582294 -0.389096 26 6 0 5.135064 -0.651208 1.222374 27 6 0 3.973691 -0.098883 -0.824876 28 6 0 6.336399 -0.258368 0.654163 29 6 0 5.169946 0.295147 -1.404324 30 6 0 6.359044 0.218733 -0.665137 31 6 0 7.595654 0.623397 -1.255836 32 1 0 -1.536794 -2.013754 1.062285 33 1 0 -0.316011 1.058768 1.178585 34 1 0 -1.745611 0.384615 1.994848 35 1 0 -0.130036 -2.139155 -1.654279 36 1 0 -1.793310 -2.675595 -1.338448 37 1 0 -0.428782 -3.517768 -0.577786 38 1 0 -0.977619 1.215311 -1.288390 39 1 0 -2.687370 0.059894 -2.521817 40 1 0 -5.989042 -1.241727 0.934556 41 1 0 -5.094200 -0.222245 -3.148235 42 1 0 -3.669171 2.037191 2.221185 43 1 0 3.088558 -1.220886 3.241341 44 1 0 -2.892437 4.325218 -1.171682 45 1 0 5.134699 -1.033766 2.238162 46 1 0 3.046424 -0.042676 -1.385086 47 1 0 7.259825 -0.323031 1.220646 48 1 0 5.191897 0.663984 -2.424849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998665 3.454251 6.051561 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809288 7 N 5.875055 4.584258 6.346446 2.791037 1.350654 8 N 7.092633 4.621644 5.844518 4.736271 2.188445 9 N 9.346786 12.803499 15.672253 9.412556 11.061267 10 C 3.817815 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594710 2.911619 6.361369 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129160 6.394905 2.823237 4.996365 15 C 1.750012 4.154995 7.830607 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229944 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300223 5.625580 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565213 21 C 5.880427 3.494060 5.730434 4.168114 1.341335 22 C 1.713245 6.005395 10.136996 5.044511 5.802273 23 C 7.499473 3.596134 1.341947 4.996553 4.857506 24 C 3.976783 7.614472 11.074622 5.077647 6.584729 25 C 7.019104 5.107453 6.190599 3.989447 2.087004 26 C 4.705459 8.718050 12.390121 6.453251 7.737505 27 C 4.965800 8.014511 10.979099 4.773588 6.635804 28 C 6.079603 9.984717 13.477025 7.366515 8.753946 29 C 6.284876 9.374327 12.186218 5.943247 7.793386 30 C 6.760909 10.282510 13.387287 7.150437 8.781452 31 C 8.185865 11.668269 14.634045 8.373642 10.019382 32 H 2.798471 2.371117 6.083927 3.310068 4.053384 33 H 3.250928 3.881623 7.411986 2.561569 2.075275 34 H 3.284155 2.289591 6.386633 3.355849 2.058567 35 H 4.397636 4.973482 6.941410 2.525633 5.177065 36 H 4.823169 3.943878 5.462242 3.115039 5.120836 37 H 3.893222 4.652494 7.089657 3.850032 5.910944 38 H 5.149723 4.564476 6.345366 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843657 40 H 6.965187 2.577868 2.610789 5.841185 5.037718 41 H 8.341818 5.199959 2.600252 4.761888 5.379767 42 H 5.772681 3.066449 5.747508 4.831966 2.128979 43 H 2.450477 6.815097 11.098687 6.078093 6.605100 44 H 7.962776 6.108828 6.626754 4.582515 3.128129 45 H 4.438877 8.707625 12.647344 6.961888 8.000282 46 H 4.889542 7.378006 10.040785 3.832717 5.953096 47 H 6.784794 10.853621 14.480280 8.411424 9.675184 48 H 7.108404 9.841127 12.287004 6.096945 8.087008 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601885 10.680742 12.792927 0.000000 10 C 3.186404 2.945874 4.381527 10.295363 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557335 2.418692 3.596482 10.356510 1.549703 13 C 4.628481 3.311738 4.122444 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068782 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497856 4.145841 4.284179 12.848200 2.570581 17 C 5.438702 3.601353 4.426023 12.079368 2.544257 18 C 1.375514 5.975810 7.781662 6.859523 4.378009 19 C 6.829326 5.037406 4.732713 14.137632 3.860945 20 C 6.781087 4.587538 4.861347 13.430081 3.839362 21 C 6.052666 2.199257 1.323277 12.328147 3.505694 22 C 2.314428 6.419242 7.934503 7.769515 4.751332 23 C 7.358993 5.198170 4.985514 14.378778 4.327197 24 C 2.448084 6.695869 8.660631 5.392015 5.477352 25 C 6.424145 1.323671 1.353376 11.803699 4.038715 26 C 3.733685 7.899853 9.784711 4.832199 6.776221 27 C 2.825937 6.470879 8.604414 4.833608 5.517057 28 C 4.868771 8.756387 10.723463 3.509510 7.868779 29 C 4.210021 7.487013 9.654317 3.510850 6.809626 30 C 5.062120 8.574659 10.666625 2.592255 7.886282 31 C 6.456904 9.706507 11.815720 1.163311 9.201866 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981143 2.715321 4.210340 9.383379 2.164176 34 H 4.002628 3.298404 3.918116 11.014910 2.202748 35 H 2.761478 5.289200 7.048897 9.264331 2.816822 36 H 4.038820 5.458141 6.746718 11.018197 2.762002 37 H 3.255479 6.374545 7.828774 10.143791 3.496915 38 H 3.746626 1.949966 4.038504 9.594243 1.929476 39 H 5.195727 3.510854 4.766110 11.352465 2.706507 40 H 7.573877 5.859366 5.256443 14.995515 4.724819 41 H 7.517619 5.180967 5.470729 13.819470 4.711035 42 H 6.387443 3.226964 2.153227 12.939517 3.905157 43 H 3.358048 7.254076 8.673427 7.739876 5.764679 44 H 7.138437 2.102535 2.148978 11.992701 4.873243 45 H 4.092709 8.327758 10.063966 5.636373 7.079769 46 H 2.448813 5.697967 7.885757 5.655602 4.721121 47 H 5.836095 9.720645 11.629329 3.489109 8.855963 48 H 4.844105 7.609642 9.826997 3.491538 7.132147 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862386 5.826286 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394751 22 C 3.912906 4.494811 6.150532 4.781161 2.437364 23 C 5.072287 5.065909 2.795582 5.187935 6.518951 24 C 4.922753 5.507434 6.977037 5.317693 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152835 6.663849 8.283710 6.581555 4.721970 27 C 5.196146 5.733992 6.961824 5.365215 4.112860 28 C 7.342173 7.786709 9.376390 7.653914 5.969575 29 C 6.557542 7.004448 8.226412 6.631629 5.498446 30 C 7.519141 7.938136 9.354422 7.678782 6.297105 31 C 8.892410 9.259584 10.647778 8.982217 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902580 40 H 5.164535 5.049693 3.426873 5.650910 6.477137 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558672 43 H 4.949956 5.355753 7.149098 5.830949 3.498468 44 H 6.419739 4.447285 4.796912 7.182474 6.979193 45 H 6.339395 6.856988 8.567341 6.880939 4.849525 46 H 4.539978 5.114447 6.099356 4.615120 3.703744 47 H 8.284563 8.701658 10.369803 8.625892 6.868580 48 H 7.022310 7.428776 8.464736 6.967747 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825562 4.137983 4.716577 22 C 6.641978 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082675 25 C 4.591988 4.089789 7.271855 5.188736 4.737241 26 C 9.100435 9.074032 2.508461 10.467579 10.446778 27 C 8.042917 7.454777 2.477650 9.341632 8.830634 28 C 10.285212 10.053372 3.777618 11.642493 11.436587 29 C 9.358335 8.612870 3.757656 10.636997 9.974711 30 C 10.404397 9.850943 4.267309 11.723168 11.226545 31 C 11.743559 11.059591 5.696225 13.045578 12.422515 32 H 2.754754 3.846875 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596012 5.447349 5.720116 34 H 2.911698 4.166774 4.690805 4.193666 5.162765 35 H 4.562699 3.810183 4.071621 5.585354 4.972106 36 H 3.379826 2.976935 5.339480 4.165383 3.831246 37 H 4.564296 4.609381 4.327022 5.531771 5.566470 38 H 3.982920 2.873767 4.853447 5.031554 4.185708 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333534 4.594437 7.091792 3.969003 5.093687 43 H 7.559925 8.276313 2.219058 8.913459 9.544028 44 H 5.473023 4.615209 7.990421 5.948515 5.149003 45 H 9.241404 9.482844 2.740998 10.613376 10.831669 46 H 7.261840 6.480059 2.663699 8.514836 7.844595 47 H 11.227893 11.091455 4.656133 12.594752 12.473855 48 H 9.684547 8.681306 4.627465 10.905056 10.006234 21 22 23 24 25 21 C 0.000000 22 C 6.842843 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839967 2.537070 9.741534 0.000000 25 C 2.088525 7.646140 5.229487 7.986502 0.000000 26 C 8.939416 3.032444 11.055538 1.403270 9.159124 27 C 7.953760 3.767312 9.664049 1.403350 7.744006 28 C 9.981806 4.413836 12.143821 2.424843 9.988944 29 C 9.106378 4.950754 10.886205 2.425339 8.704182 30 C 10.060118 5.213947 12.070569 2.799762 9.784944 31 C 11.293095 6.619200 13.329900 4.228706 10.867669 32 H 4.795489 4.234894 4.849374 5.688826 5.923087 33 H 3.249923 3.770156 6.103265 4.606526 3.888858 34 H 2.647204 4.478354 5.146706 5.954894 4.132124 35 H 6.301330 4.867796 5.729048 4.859768 6.449888 36 H 5.962635 5.803597 4.329451 6.373689 6.413097 37 H 6.875155 4.699957 5.951095 5.374575 7.496041 38 H 3.674277 5.579258 5.081117 5.525999 3.134631 39 H 4.565075 7.204164 3.375933 7.306899 4.120058 40 H 4.623816 8.522392 2.163736 9.958529 5.918733 41 H 5.530771 9.387015 2.146142 9.745127 5.218666 42 H 1.080783 6.907165 4.801261 8.224950 3.148450 43 H 7.572784 1.081137 9.801651 2.946186 8.439573 44 H 3.133656 8.477953 5.777597 8.568396 1.081138 45 H 9.124927 2.741997 11.319685 2.164045 9.569475 46 H 7.291696 4.025865 8.741347 2.147403 6.972202 47 H 10.867627 5.080314 13.144911 3.409922 10.934172 48 H 9.404259 5.892104 11.020768 3.410621 8.771492 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811450 6.131359 8.076826 7.509697 8.385240 33 H 5.713156 4.873968 6.801796 6.111486 6.975767 34 H 7.000952 6.394922 8.217648 7.706316 8.531615 35 H 6.181456 4.657380 7.119062 5.837646 6.974682 36 H 7.658871 6.337310 8.712385 7.570772 8.677059 37 H 6.512613 5.579570 7.609800 6.824020 7.748784 38 H 6.866784 5.143678 7.709741 6.217130 7.430224 39 H 8.701443 6.875650 9.571654 7.939872 9.236347 40 H 11.143487 10.181245 12.367786 11.504580 12.536634 41 H 11.132119 9.361616 12.046498 10.424088 11.727618 42 H 9.259572 8.500273 10.384439 9.711284 10.592579 43 H 2.930690 4.310043 4.262441 5.311566 5.294256 44 H 9.743566 8.175369 10.464912 9.016519 10.134579 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289173 3.308206 0.000000 34 H 9.893593 2.581754 1.778910 0.000000 35 H 8.214422 3.061767 4.276262 4.721824 0.000000 36 H 9.952025 2.503468 4.739550 4.525265 1.775950 37 H 9.055416 2.485877 4.903289 4.856035 1.774447 38 H 8.593743 4.033015 2.558944 3.472682 3.479183 39 H 10.375974 4.297630 4.507113 4.625215 3.482585 40 H 13.885981 4.520492 6.126591 4.666468 6.468029 41 H 12.858019 5.795957 6.572172 6.167060 5.527149 42 H 11.873701 4.722312 3.645272 2.546040 6.707203 43 H 6.628717 5.174051 4.587252 5.244098 5.930401 44 H 11.122527 6.856452 4.778223 5.183674 7.046408 45 H 4.583722 6.844843 5.933939 7.029201 6.640061 46 H 4.599548 5.557038 4.369389 5.879637 3.815441 47 H 2.672352 8.959026 7.700938 9.066313 8.134712 48 H 2.673253 8.037766 6.593758 8.230479 6.064185 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656194 2.404076 0.000000 40 H 4.982639 6.195485 6.007736 4.953965 0.000000 41 H 4.493343 6.263690 4.740446 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231606 4.217644 43 H 6.850056 5.677418 6.556471 8.259282 9.366137 44 H 7.088531 8.242253 3.653993 4.478605 6.709403 45 H 7.967750 6.712089 7.406439 9.221619 11.201797 46 H 5.509761 4.980468 4.217203 5.846288 9.405218 47 H 9.697565 8.517945 8.747414 10.634819 13.283763 48 H 7.818323 7.245049 6.297494 7.902986 11.829233 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429836 7.571175 0.000000 44 H 5.425305 4.165325 9.273960 0.000000 45 H 11.588882 9.324118 2.286498 10.236241 0.000000 46 H 8.331308 7.901282 4.774283 7.375236 4.297798 47 H 13.104168 11.225627 4.721104 11.419189 2.461025 48 H 10.349516 10.099003 6.331073 8.962785 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644133060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101086507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2282 1748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000806 -0.000001333 -0.000001029 2 9 0.000000540 -0.000000759 0.000000659 3 9 -0.000000466 0.000000914 0.000001789 4 8 -0.000000317 0.000000557 0.000000468 5 7 0.000000256 -0.000000350 0.000001793 6 7 0.000000002 -0.000000188 -0.000001014 7 7 0.000000063 0.000000211 0.000001797 8 7 0.000000396 -0.000000396 0.000002939 9 7 -0.000000553 0.000000543 -0.000002201 10 6 -0.000000060 0.000000049 0.000000326 11 6 0.000000012 -0.000000077 -0.000000491 12 6 0.000000401 -0.000000554 0.000000840 13 6 -0.000000182 0.000000328 0.000000759 14 6 -0.000000343 0.000000436 -0.000000975 15 6 0.000000322 -0.000000452 -0.000000794 16 6 0.000000127 -0.000000114 0.000000843 17 6 -0.000000509 0.000000941 0.000001056 18 6 0.000000226 -0.000000654 -0.000001338 19 6 0.000000107 0.000000063 0.000001284 20 6 -0.000000657 0.000001178 0.000001319 21 6 0.000000406 -0.000000395 0.000002189 22 6 0.000000723 -0.000001254 -0.000001269 23 6 -0.000000438 0.000000712 0.000001434 24 6 0.000000171 -0.000000379 -0.000001474 25 6 -0.000000112 0.000000383 0.000002715 26 6 0.000000459 -0.000000752 -0.000001873 27 6 -0.000000230 0.000000285 -0.000001394 28 6 0.000000201 -0.000000501 -0.000002147 29 6 -0.000000362 0.000000490 -0.000001454 30 6 -0.000000190 0.000000115 -0.000001883 31 6 -0.000000372 0.000000354 -0.000002085 32 1 0.000000290 -0.000000482 -0.000000467 33 1 0.000000446 -0.000000570 0.000000640 34 1 0.000000649 -0.000000906 0.000000755 35 1 -0.000000585 0.000000785 -0.000000965 36 1 -0.000000485 0.000000690 -0.000000704 37 1 -0.000000284 0.000000282 -0.000001546 38 1 -0.000000403 0.000000664 0.000000903 39 1 -0.000000794 0.000001302 0.000000889 40 1 0.000000252 -0.000000282 0.000001301 41 1 -0.000000994 0.000001675 0.000001510 42 1 0.000000831 -0.000000960 0.000002108 43 1 0.000000999 -0.000001688 -0.000001508 44 1 -0.000000206 0.000000626 0.000003037 45 1 0.000000680 -0.000001235 -0.000002079 46 1 -0.000000443 0.000000542 -0.000000960 47 1 0.000000369 -0.000000821 -0.000002412 48 1 -0.000000744 0.000000978 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003037 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000036 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 16 17 18 49 DE= -1.59D-11 DEPred=-5.33D-12 R= 2.98D+00 Trust test= 2.98D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00255 0.00356 0.00375 0.00575 Eigenvalues --- 0.00745 0.01019 0.01291 0.01424 0.01516 Eigenvalues --- 0.01811 0.01888 0.01913 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02164 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02212 0.02222 Eigenvalues --- 0.02243 0.02248 0.02257 0.02269 0.02318 Eigenvalues --- 0.02451 0.02493 0.02514 0.02805 0.04022 Eigenvalues --- 0.04867 0.05108 0.05263 0.05618 0.05668 Eigenvalues --- 0.05690 0.05803 0.06326 0.06639 0.06821 Eigenvalues --- 0.07902 0.08109 0.08438 0.09163 0.12654 Eigenvalues --- 0.14459 0.15281 0.15573 0.15950 0.15994 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16014 Eigenvalues --- 0.16060 0.16095 0.16276 0.16467 0.17081 Eigenvalues --- 0.17397 0.19632 0.20597 0.21860 0.22176 Eigenvalues --- 0.22652 0.22762 0.23231 0.23913 0.24023 Eigenvalues --- 0.24526 0.24641 0.24894 0.24986 0.25003 Eigenvalues --- 0.25256 0.25585 0.25870 0.26502 0.27388 Eigenvalues --- 0.28094 0.28871 0.29919 0.31407 0.32060 Eigenvalues --- 0.32747 0.33687 0.34223 0.34395 0.34453 Eigenvalues --- 0.34462 0.34614 0.34891 0.35193 0.35342 Eigenvalues --- 0.35363 0.35419 0.35479 0.35524 0.35566 Eigenvalues --- 0.35698 0.35898 0.35945 0.36067 0.36505 Eigenvalues --- 0.36915 0.41221 0.41757 0.42341 0.42816 Eigenvalues --- 0.43431 0.44772 0.45081 0.45372 0.46161 Eigenvalues --- 0.46528 0.46687 0.47381 0.47482 0.47737 Eigenvalues --- 0.48859 0.49249 0.49615 0.49849 0.52289 Eigenvalues --- 0.52716 0.53844 0.55203 0.56589 0.60680 Eigenvalues --- 0.64182 0.66178 1.26309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.61105695D-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= 1.42821111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A17 1.85762 -0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 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0.00001 0.00001 1.20950 D48 -3.05105 -0.00000 0.00000 0.00000 0.00000 -3.05104 D49 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D50 1.16226 -0.00000 0.00000 0.00000 0.00000 1.16227 D51 -1.98872 -0.00000 0.00000 0.00000 0.00000 -1.98872 D52 -0.94911 0.00000 0.00000 0.00000 0.00000 -0.94911 D53 2.18309 0.00000 0.00000 0.00000 0.00000 2.18310 D54 1.11616 -0.00000 0.00000 -0.00000 -0.00000 1.11616 D55 -0.98184 -0.00000 0.00000 -0.00000 -0.00000 -0.98184 D56 -3.07523 -0.00000 0.00000 -0.00000 -0.00000 -3.07523 D57 -1.05121 0.00000 0.00000 0.00000 0.00000 -1.05121 D58 3.13397 0.00000 0.00000 0.00000 0.00000 3.13397 D59 1.04058 0.00000 0.00000 0.00000 0.00000 1.04058 D60 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D61 1.06424 -0.00000 0.00000 -0.00000 -0.00000 1.06424 D62 -1.02915 -0.00000 0.00000 -0.00000 -0.00000 -1.02915 D63 1.88277 -0.00000 0.00000 -0.00003 -0.00003 1.88274 D64 -1.24488 -0.00000 0.00000 -0.00002 -0.00002 -1.24490 D65 -2.23599 -0.00000 0.00000 -0.00003 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3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12562 -0.00000 0.00000 -0.00001 -0.00001 -3.12562 D87 3.12968 0.00000 0.00000 0.00001 0.00001 3.12968 D88 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D89 -2.96252 -0.00000 0.00000 -0.00008 -0.00008 -2.96260 D90 0.18149 -0.00000 0.00000 -0.00008 -0.00008 0.18141 D91 0.19485 -0.00000 0.00000 -0.00008 -0.00008 0.19476 D92 -2.94433 -0.00000 0.00000 -0.00009 -0.00009 -2.94442 D93 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D102 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-0.00511 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.585866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648140 2.625174 2 9 0 -3.559702 -0.992434 1.760081 3 9 0 -6.957347 -0.900082 -1.465867 4 8 0 -0.770162 0.264022 -1.213818 5 7 0 -2.124573 1.985147 0.756992 6 7 0 1.552761 -1.074002 0.258681 7 7 0 -1.844997 2.693621 -0.358430 8 7 0 -3.712096 3.486038 0.628978 9 7 0 8.602612 0.953082 -1.736103 10 6 0 -1.495268 -0.220700 -0.108237 11 6 0 -0.875454 -1.589138 0.299730 12 6 0 -1.368594 0.791865 1.058059 13 6 0 -2.971493 -0.418784 -0.465683 14 6 0 -0.802942 -2.541025 -0.895500 15 6 0 0.485727 -1.415515 0.911818 16 6 0 -3.933510 -0.789588 0.474195 17 6 0 -3.419587 -0.220206 -1.772640 18 6 0 2.651076 -0.970520 1.080285 19 6 0 -5.275004 -0.957520 0.170296 20 6 0 -4.755514 -0.378290 -2.129786 21 6 0 -3.245054 2.459643 1.321399 22 6 0 2.405816 -1.244587 2.403389 23 6 0 -5.663415 -0.744453 -1.145961 24 6 0 3.937311 -0.573022 0.495444 25 6 0 -2.825523 3.582293 -0.389036 26 6 0 5.135058 -0.651114 1.222404 27 6 0 3.973720 -0.098995 -0.824922 28 6 0 6.336396 -0.258293 0.654187 29 6 0 5.169978 0.295015 -1.404376 30 6 0 6.359061 0.218693 -0.665155 31 6 0 7.595675 0.623335 -1.255859 32 1 0 -1.536787 -2.013754 1.062268 33 1 0 -0.316026 1.058776 1.178612 34 1 0 -1.745617 0.384598 1.994868 35 1 0 -0.130025 -2.139111 -1.654297 36 1 0 -1.793297 -2.675564 -1.338473 37 1 0 -0.428765 -3.517740 -0.577821 38 1 0 -0.977630 1.215347 -1.288361 39 1 0 -2.687358 0.059933 -2.521814 40 1 0 -5.989044 -1.241751 0.934522 41 1 0 -5.094180 -0.222213 -3.148250 42 1 0 -3.669203 2.037138 2.221220 43 1 0 3.088552 -1.220859 3.241342 44 1 0 -2.892494 4.325226 -1.171612 45 1 0 5.134679 -1.033577 2.238226 46 1 0 3.046464 -0.042858 -1.385157 47 1 0 7.259810 -0.322882 1.220698 48 1 0 5.191944 0.663763 -2.424932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552166 4.266648 6.300787 0.000000 5 N 4.998636 3.454239 6.051558 2.946318 0.000000 6 N 2.562297 5.328989 8.684828 3.058517 4.809312 7 N 5.875029 4.584244 6.346435 2.791041 1.350654 8 N 7.092604 4.621615 5.844491 4.736270 2.188445 9 N 9.346788 12.803524 15.672255 9.412571 11.061337 10 C 3.817801 2.889303 5.669129 1.408205 2.451613 11 C 2.841049 3.113497 6.370365 2.395019 3.813778 12 C 3.594683 2.911617 6.361371 2.407937 1.444322 13 C 4.995604 2.372570 4.137517 2.423177 2.826852 14 C 3.952403 4.129161 6.394897 2.823240 4.996365 15 C 1.750012 4.155002 7.830607 2.986039 4.289771 16 C 5.229888 1.354394 3.594389 3.737145 3.324362 17 C 6.229935 3.618852 3.615534 2.750675 3.597177 18 C 2.537444 6.247909 9.940304 4.300218 5.625594 19 C 6.547653 2.338995 2.347467 4.868423 4.350715 20 C 7.388824 4.115605 2.358203 4.139395 4.565214 21 C 5.880398 3.494035 5.730421 4.168113 1.341335 22 C 1.713244 6.005400 10.136994 5.044495 5.802261 23 C 7.499471 3.596134 1.341947 4.996553 4.857504 24 C 3.976785 7.614487 11.074623 5.077649 6.584760 25 C 7.019077 5.107430 6.190575 3.989448 2.087005 26 C 4.705458 8.718052 12.390118 6.453237 7.737487 27 C 4.965804 8.014544 10.979106 4.773619 6.635908 28 C 6.079603 9.984724 13.477022 7.366507 8.753947 29 C 6.284880 9.374360 12.186224 5.943277 7.793493 30 C 6.760912 10.282531 13.387289 7.150448 8.781509 31 C 8.185867 11.668291 14.634047 8.373655 10.019446 32 H 2.798474 2.371122 6.083929 3.310067 4.053380 33 H 3.250901 3.881624 7.411987 2.561561 2.075275 34 H 3.284125 2.289595 6.386643 3.355847 2.058567 35 H 4.397645 4.973482 6.941399 2.525637 5.177068 36 H 4.823179 3.943875 5.462232 3.115045 5.120834 37 H 3.893243 4.652496 7.089650 3.850034 5.910943 38 H 5.149704 4.564470 6.345358 0.976535 2.468104 39 H 6.423633 4.494784 4.502162 2.329838 3.843663 40 H 6.965191 2.577869 2.610788 5.841185 5.037710 41 H 8.341811 5.199959 2.600252 4.761889 5.379770 42 H 5.772649 3.066422 5.747500 4.831963 2.128978 43 H 2.450475 6.815101 11.098685 6.078075 6.605084 44 H 7.962751 6.108805 6.626723 4.582516 3.128129 45 H 4.438875 8.707616 12.647341 6.961862 8.000218 46 H 4.889547 7.378051 10.040796 3.832776 5.953254 47 H 6.784793 10.853621 14.480274 8.411408 9.675157 48 H 7.108409 9.841170 12.287013 6.096992 8.087158 6 7 8 9 10 6 N 0.000000 7 N 5.110828 0.000000 8 N 6.974940 2.255872 0.000000 9 N 7.601884 10.680824 12.793026 0.000000 10 C 3.186414 2.945873 4.381520 10.295383 0.000000 11 C 2.482595 4.440182 5.823432 10.022038 1.556673 12 C 3.557355 2.418693 3.596481 10.356558 1.549703 13 C 4.628486 3.311730 4.122427 11.724159 1.531746 14 C 3.005599 5.364311 6.863869 10.068756 2.546175 15 C 1.296835 4.891912 6.459639 8.860337 2.528327 16 C 5.497864 4.145829 4.284152 12.848217 2.570581 17 C 5.438702 3.601348 4.426011 12.079372 2.544257 18 C 1.375514 5.975827 7.781680 6.859524 4.378012 19 C 6.829331 5.037393 4.732682 14.137645 3.860944 20 C 6.781086 4.587531 4.861330 13.430081 3.839362 21 C 6.052689 2.199257 1.323276 12.328230 3.505688 22 C 2.314428 6.419232 7.934494 7.769519 4.751323 23 C 7.358995 5.198160 4.985489 14.378784 4.327197 24 C 2.448084 6.695905 8.660671 5.392016 5.477360 25 C 6.424172 1.323671 1.353377 11.803797 4.038710 26 C 3.733691 7.899839 9.784698 4.832199 6.776214 27 C 2.825929 6.470996 8.604537 4.833608 5.517090 28 C 4.868775 8.756391 10.723472 3.509509 7.868778 29 C 4.210015 7.487136 9.654450 3.510850 6.809659 30 C 5.062119 8.574725 10.666701 2.592254 7.886298 31 C 6.456903 9.706583 11.815809 1.163311 9.201884 32 H 3.327791 4.926738 5.930212 10.928880 2.141693 33 H 2.981171 2.715321 4.210343 9.383434 2.164175 34 H 4.002643 3.298405 3.918115 11.014952 2.202750 35 H 2.761469 5.289205 7.048892 9.264303 2.816823 36 H 4.038812 5.458141 6.746702 11.018172 2.762003 37 H 3.255463 6.374547 7.828763 10.143749 3.496915 38 H 3.746643 1.949971 4.038505 9.594285 1.929474 39 H 5.195725 3.510856 4.766106 11.352466 2.706508 40 H 7.573884 5.859351 5.256409 14.995531 4.724819 41 H 7.517615 5.180962 5.470716 13.819464 4.711035 42 H 6.387461 3.226963 2.153227 12.939592 3.905150 43 H 3.358049 7.254062 8.673416 7.739886 5.764669 44 H 7.138465 2.102534 2.148978 11.992809 4.873238 45 H 4.092722 8.327695 10.063897 5.636370 7.079750 46 H 2.448797 5.698147 7.885936 5.655603 4.721174 47 H 5.836101 9.720620 11.629305 3.489108 8.855953 48 H 4.844096 7.609816 9.827184 3.491539 7.132192 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064517 0.000000 15 C 1.502534 2.886593 3.852707 2.488742 0.000000 16 C 3.165664 3.069314 1.395114 3.839798 4.484747 17 C 3.555462 3.639192 1.395836 3.605885 4.887388 18 C 3.664474 4.389105 5.857279 4.277903 2.217012 19 C 4.446542 4.371329 2.449667 4.862381 5.826289 20 C 4.735354 4.796129 2.440002 4.671586 6.147992 21 C 4.801192 2.524269 3.399094 5.990428 5.394751 22 C 3.912906 4.494800 6.150527 4.781166 2.437364 23 C 5.072286 5.065912 2.795582 5.187928 6.518951 24 C 4.922753 5.507457 6.977043 5.317683 3.577233 25 C 5.569638 3.464565 4.004472 6.468567 6.134712 26 C 6.152842 6.663834 8.283706 6.581574 4.721975 27 C 5.196139 5.734071 6.961846 5.365164 4.112856 28 C 7.342177 7.786708 9.376389 7.653923 5.969578 29 C 6.557535 7.004525 8.226434 6.631580 5.498443 30 C 7.519139 7.938176 9.354432 7.678762 6.297105 31 C 8.892408 9.259629 10.647790 8.982193 7.707599 32 H 1.095045 2.810659 2.633808 2.156247 2.114495 33 H 2.845496 1.092554 3.455199 4.183013 2.614595 34 H 2.743412 1.088863 2.864001 4.219257 3.064686 35 H 2.162488 4.181094 3.527927 1.090928 2.736364 36 H 2.169439 4.236367 2.691276 1.093219 3.441727 37 H 2.165440 4.704474 4.010183 1.093115 2.733984 38 H 3.224533 2.416169 2.706044 3.780897 3.728758 39 H 3.736783 3.884630 2.130159 3.600125 4.902575 40 H 5.164537 5.049694 3.426873 5.650906 6.477142 41 H 5.617358 5.709762 3.426457 5.372755 7.003106 42 H 4.964578 2.862944 3.706453 6.236102 5.558668 43 H 4.949955 5.355739 7.149092 5.830954 3.498467 44 H 6.419736 4.447285 4.796896 7.182469 6.979196 45 H 6.339410 6.856938 8.567329 6.880987 4.849536 46 H 4.539964 5.114568 6.099390 4.615033 3.703735 47 H 8.284571 8.701636 10.369795 8.625916 6.868585 48 H 7.022298 7.428883 8.464767 6.967675 6.132356 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614897 6.749453 0.000000 19 C 1.385699 2.785894 7.978158 0.000000 20 C 2.761444 1.391849 8.094003 2.428118 0.000000 21 C 3.427715 4.096967 6.825578 4.137964 4.716570 22 C 6.641978 7.240436 1.373270 8.004007 8.519672 23 C 2.370551 2.387954 8.610345 1.388810 1.387902 24 C 7.873829 7.706662 1.467802 9.226067 9.082674 25 C 4.591966 4.089777 7.271874 5.188710 4.737224 26 C 9.100435 9.074025 2.508462 10.467579 10.446771 27 C 8.042942 7.454787 2.477651 9.341650 8.830640 28 C 10.285215 10.053365 3.777619 11.642495 11.436581 29 C 9.358360 8.612881 3.757657 10.637016 9.974716 30 C 10.404411 9.850945 4.267310 11.723179 11.226545 31 C 11.743574 11.059594 5.696226 13.045589 12.422514 32 H 2.754758 3.846876 4.315885 3.985663 4.819145 33 H 4.122966 4.469652 3.596026 5.447350 5.720115 34 H 2.911707 4.166783 4.690812 4.193676 5.162775 35 H 4.562695 3.810173 4.071618 5.585347 4.972095 36 H 3.379820 2.976929 5.339477 4.165375 3.831237 37 H 4.564295 4.609375 4.327016 5.531766 5.566462 38 H 3.982913 2.873760 4.853453 5.031546 4.185700 39 H 3.354199 1.084389 6.521950 3.870217 2.150115 40 H 2.154430 3.869676 8.645605 1.083827 3.414256 41 H 3.845930 2.167156 8.856041 3.403839 1.084584 42 H 3.333517 4.594434 7.091803 3.968987 5.093684 43 H 7.559925 8.276304 2.219059 8.913459 9.544020 44 H 5.472999 4.615194 7.990440 5.948486 5.148981 45 H 9.241396 9.482832 2.741001 10.613371 10.831660 46 H 7.261876 6.480079 2.663698 8.514862 7.844607 47 H 11.227890 11.091445 4.656134 12.594749 12.473846 48 H 9.684580 8.681323 4.627466 10.905081 10.006244 21 22 23 24 25 21 C 0.000000 22 C 6.842833 0.000000 23 C 4.711960 8.829525 0.000000 24 C 7.840002 2.537071 9.741536 0.000000 25 C 2.088525 7.646131 5.229464 7.986543 0.000000 26 C 8.939401 3.032440 11.055536 1.403270 9.159111 27 C 7.953868 3.767319 9.664059 1.403350 7.744132 28 C 9.981811 4.413835 12.143819 2.424843 9.988953 29 C 9.106494 4.950761 10.886215 2.425339 8.704318 30 C 10.060183 5.213952 12.070573 2.799763 9.785020 31 C 11.293170 6.619204 13.329905 4.228706 10.867758 32 H 4.795478 4.234896 4.849377 5.688827 5.923079 33 H 3.249927 3.770144 6.103265 4.606556 3.888860 34 H 2.647203 4.478341 5.146717 5.954912 4.132124 35 H 6.301326 4.867800 5.729038 4.859758 6.449888 36 H 5.962623 5.803600 4.329442 6.373680 6.413088 37 H 6.875146 4.699967 5.951089 5.374559 7.496036 38 H 3.674279 5.579248 5.081109 5.526017 3.134633 39 H 4.565076 7.204153 3.375933 7.306895 4.120054 40 H 4.623795 8.522397 2.163735 9.958539 5.918705 41 H 5.530767 9.387007 2.146142 9.745122 5.218652 42 H 1.080783 6.907154 4.801253 8.224980 3.148450 43 H 7.572770 1.081137 9.801649 2.946191 8.439561 44 H 3.133656 8.477945 5.777569 8.568439 1.081138 45 H 9.124861 2.741988 11.319680 2.164046 9.569409 46 H 7.291856 4.025874 8.741364 2.147403 6.972389 47 H 10.867602 5.080311 13.144906 3.409922 10.934147 48 H 9.404421 5.892113 11.020783 3.410622 8.771686 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717612 3.718336 2.451800 2.452316 1.428944 32 H 6.811457 6.131352 8.076830 7.509690 8.385238 33 H 5.713139 4.874064 6.801795 6.111579 6.975815 34 H 7.000934 6.394989 8.217644 7.706383 8.531649 35 H 6.181476 4.657323 7.119072 5.837591 6.974660 36 H 7.658889 6.337265 8.712393 7.570725 8.677039 37 H 6.512640 5.579494 7.609812 6.823945 7.748751 38 H 6.866773 5.143748 7.709740 6.217199 7.430258 39 H 8.701433 6.875657 9.571645 7.939878 9.236345 40 H 11.143490 10.181267 12.367791 11.504602 12.536648 41 H 11.132110 9.361616 12.046489 10.424086 11.727612 42 H 9.259554 8.500372 10.384441 9.711389 10.592638 43 H 2.930683 4.310058 4.262440 5.311582 5.294266 44 H 9.743555 8.175501 10.464923 9.016665 10.134662 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289225 3.308207 0.000000 34 H 9.893631 2.581752 1.778910 0.000000 35 H 8.214396 3.061768 4.276267 4.721826 0.000000 36 H 9.952002 2.503468 4.739551 4.525265 1.775950 37 H 9.055378 2.485876 4.903292 4.856034 1.774447 38 H 8.593782 4.033015 2.558943 3.472684 3.479186 39 H 10.375973 4.297631 4.507112 4.625223 3.482575 40 H 13.885996 4.520497 6.126593 4.666478 6.468024 41 H 12.858013 5.795958 6.572171 6.167070 5.527135 42 H 11.873769 4.722297 3.645274 2.546038 6.707195 43 H 6.628727 5.174052 4.587237 5.244081 5.930406 44 H 11.122625 6.856444 4.778226 5.183674 7.046409 45 H 4.583720 6.844859 5.933878 7.029148 6.640110 46 H 4.599548 5.557024 4.369536 5.879739 3.815337 47 H 2.672352 8.959033 7.700912 9.066289 8.134738 48 H 2.673254 8.037754 6.593884 8.230572 6.064103 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111685 4.656189 2.404071 0.000000 40 H 4.982632 6.195483 6.007729 4.953965 0.000000 41 H 4.493334 6.263681 4.740438 2.502963 4.302240 42 H 6.196773 7.013682 4.498562 5.231608 4.217625 43 H 6.850060 5.677428 6.556458 8.259269 9.366141 44 H 7.088522 8.242249 3.653995 4.478599 6.709371 45 H 7.967795 6.712161 7.406403 9.221606 11.201794 46 H 5.509683 4.980343 4.217320 5.846304 9.405246 47 H 9.697588 8.517980 8.747397 10.634806 13.283763 48 H 7.818254 7.244941 6.297594 7.903000 11.829261 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429827 7.571159 0.000000 44 H 5.425286 4.165325 9.273950 0.000000 45 H 11.588874 9.324051 2.286471 10.236175 0.000000 46 H 8.331312 7.901426 4.774301 7.375432 4.297798 47 H 13.104157 11.225599 4.721097 11.419165 2.461023 48 H 10.349517 10.099150 6.331092 8.962995 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865476 0.0629592 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643638149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100590966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3347 1626. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 4 cycles NFock= 4 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 0.000000691 -0.000001294 -0.000001047 2 9 0.000000478 -0.000000758 0.000000578 3 9 -0.000000762 0.000000881 0.000001702 4 8 -0.000000379 0.000000591 0.000000041 5 7 -0.000000022 -0.000000311 0.000001518 6 7 0.000000034 -0.000000238 -0.000000727 7 7 0.000000116 0.000000136 0.000001815 8 7 0.000000382 0.000000037 0.000002545 9 7 -0.000000566 0.000000543 -0.000002212 10 6 -0.000000048 -0.000000012 0.000000784 11 6 0.000000213 -0.000000097 -0.000000551 12 6 0.000000568 -0.000000388 0.000000730 13 6 -0.000000119 0.000000352 0.000000576 14 6 -0.000000417 0.000000374 -0.000000851 15 6 0.000000258 -0.000000436 -0.000000895 16 6 0.000000273 -0.000000177 0.000001227 17 6 -0.000000596 0.000000997 0.000000906 18 6 0.000000414 -0.000000493 -0.000001228 19 6 -0.000000300 0.000000088 0.000000975 20 6 -0.000000890 0.000001087 0.000001389 21 6 0.000000902 -0.000000697 0.000002348 22 6 0.000000787 -0.000001328 -0.000001398 23 6 0.000000200 0.000000806 0.000001575 24 6 0.000000089 -0.000000438 -0.000001599 25 6 -0.000000181 0.000000198 0.000003010 26 6 0.000000417 -0.000000718 -0.000002007 27 6 -0.000000343 0.000000247 -0.000001174 28 6 0.000000071 -0.000000603 -0.000002092 29 6 -0.000000396 0.000000504 -0.000001334 30 6 -0.000000168 0.000000104 -0.000001892 31 6 -0.000000233 0.000000436 -0.000002159 32 1 0.000000260 -0.000000496 -0.000000418 33 1 0.000000354 -0.000000515 0.000000670 34 1 0.000000531 -0.000001017 0.000000718 35 1 -0.000000552 0.000000835 -0.000000983 36 1 -0.000000520 0.000000677 -0.000000730 37 1 -0.000000277 0.000000282 -0.000001593 38 1 -0.000000267 0.000000723 0.000000963 39 1 -0.000000729 0.000001276 0.000000957 40 1 0.000000355 -0.000000285 0.000001377 41 1 -0.000000979 0.000001670 0.000001562 42 1 0.000000602 -0.000000957 0.000002252 43 1 0.000001066 -0.000001658 -0.000001603 44 1 -0.000000237 0.000000608 0.000003061 45 1 0.000000666 -0.000001316 -0.000002066 46 1 -0.000000395 0.000000598 -0.000000971 47 1 0.000000408 -0.000000850 -0.000002414 48 1 -0.000000757 0.000001033 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000001032 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 0.000000074 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 16 17 18 50 DE= 4.91D-11 DEPred=-2.59D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00275 0.00349 0.00388 0.00575 Eigenvalues --- 0.00749 0.01015 0.01247 0.01423 0.01516 Eigenvalues --- 0.01813 0.01893 0.01909 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02148 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02213 0.02222 Eigenvalues --- 0.02244 0.02249 0.02258 0.02269 0.02321 Eigenvalues --- 0.02451 0.02496 0.02513 0.02802 0.04018 Eigenvalues --- 0.04866 0.05095 0.05255 0.05614 0.05667 Eigenvalues --- 0.05690 0.05799 0.06274 0.06621 0.06818 Eigenvalues --- 0.07893 0.08076 0.08418 0.09161 0.12676 Eigenvalues --- 0.14406 0.15203 0.15600 0.15948 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16014 Eigenvalues --- 0.16066 0.16097 0.16276 0.16462 0.17078 Eigenvalues --- 0.17366 0.19652 0.20668 0.21773 0.22173 Eigenvalues --- 0.22627 0.22747 0.23235 0.23880 0.24035 Eigenvalues --- 0.24516 0.24651 0.24895 0.24983 0.24998 Eigenvalues --- 0.25259 0.25601 0.25868 0.26478 0.27375 Eigenvalues --- 0.28099 0.28853 0.29924 0.31408 0.32039 Eigenvalues --- 0.32738 0.33643 0.34224 0.34405 0.34452 Eigenvalues --- 0.34465 0.34615 0.34892 0.35220 0.35343 Eigenvalues --- 0.35367 0.35415 0.35477 0.35525 0.35565 Eigenvalues --- 0.35728 0.35899 0.35953 0.36069 0.36493 Eigenvalues --- 0.36949 0.41228 0.41803 0.42344 0.42805 Eigenvalues --- 0.43544 0.44728 0.45099 0.45374 0.46131 Eigenvalues --- 0.46528 0.46582 0.47308 0.47479 0.47723 Eigenvalues --- 0.48802 0.49237 0.49572 0.49836 0.52287 Eigenvalues --- 0.52756 0.53824 0.55218 0.56631 0.60625 Eigenvalues --- 0.64086 0.66143 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.86462509D-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: 0.42474 0.57526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 0.00000 2.64979 R50 2.05102 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1.92734 A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A56 2.21475 -0.00000 -0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 -0.00000 -0.00000 -0.00000 1.92171 A58 2.10958 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 -0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 -0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 -0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 -0.00000 0.00000 -0.00000 2.15648 A69 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A70 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 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0.00001 -0.76456 D7 1.34679 0.00000 0.00001 0.00000 0.00001 1.34680 D8 3.00470 0.00000 0.00001 0.00000 0.00001 3.00471 D9 0.01408 -0.00000 -0.00000 -0.00000 -0.00000 0.01408 D10 -1.01428 -0.00000 -0.00000 0.00000 0.00000 -1.01428 D11 1.06398 0.00000 0.00000 0.00000 0.00000 1.06399 D12 3.13294 0.00000 0.00000 0.00000 0.00000 3.13295 D13 1.94145 0.00000 0.00001 0.00001 0.00001 1.94146 D14 -2.26347 0.00000 0.00001 0.00001 0.00002 -2.26346 D15 -0.19451 0.00000 0.00001 0.00001 0.00002 -0.19450 D16 -0.02144 0.00000 0.00000 0.00000 0.00000 -0.02143 D17 3.12756 -0.00000 0.00000 0.00000 0.00000 3.12756 D18 -2.99204 -0.00000 -0.00001 -0.00000 -0.00001 -2.99205 D19 0.15696 -0.00000 -0.00001 -0.00000 -0.00001 0.15694 D20 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D21 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D22 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D23 -3.12701 -0.00000 0.00000 0.00000 0.00000 -3.12701 D24 -0.00260 -0.00000 0.00000 -0.00000 0.00000 -0.00260 D25 3.13170 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0.00000 0.00000 0.00000 0.00000 1.06424 D62 -1.02915 -0.00000 0.00000 0.00000 0.00000 -1.02915 D63 1.88274 0.00000 0.00002 0.00000 0.00002 1.88276 D64 -1.24490 0.00000 0.00001 0.00000 0.00002 -1.24488 D65 -2.23602 0.00000 0.00002 0.00000 0.00002 -2.23599 D66 0.91953 0.00000 0.00001 0.00000 0.00002 0.91955 D67 -0.15139 0.00000 0.00001 0.00000 0.00002 -0.15137 D68 3.00415 0.00000 0.00001 0.00000 0.00002 3.00417 D69 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D70 3.12792 -0.00000 -0.00000 -0.00000 -0.00000 3.12792 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D73 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D74 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D75 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D76 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D77 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D78 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D80 -3.13599 0.00000 -0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D82 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D83 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00001 -0.00000 0.00000 -3.12562 D87 3.12968 -0.00000 -0.00000 -0.00000 -0.00000 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D89 -2.96260 0.00000 0.00005 -0.00000 0.00004 -2.96256 D90 0.18141 0.00000 0.00005 -0.00000 0.00004 0.18145 D91 0.19476 0.00000 0.00005 -0.00000 0.00005 0.19481 D92 -2.94442 0.00000 0.00005 -0.00000 0.00005 -2.94437 D93 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D101 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02423 0.00000 0.00001 0.00000 0.00001 0.02423 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00001 -0.00000 0.00000 -3.11977 D105 3.13242 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 -0.00000 0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D111 3.12405 0.00000 -0.00000 0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 -0.00000 0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D119 3.13366 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.746758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625175 2 9 0 -3.559696 -0.992426 1.760089 3 9 0 -6.957357 -0.900079 -1.465842 4 8 0 -0.770165 0.263994 -1.213834 5 7 0 -2.124555 1.985148 0.756963 6 7 0 1.552755 -1.074005 0.258685 7 7 0 -1.844975 2.693608 -0.358467 8 7 0 -3.712055 3.486064 0.628945 9 7 0 8.602594 0.953140 -1.736084 10 6 0 -1.495268 -0.220712 -0.108244 11 6 0 -0.875458 -1.589149 0.299736 12 6 0 -1.368586 0.791864 1.058041 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802950 -2.541046 -0.895486 15 6 0 0.485723 -1.415526 0.911822 16 6 0 -3.933510 -0.789587 0.474204 17 6 0 -3.419596 -0.220222 -1.772638 18 6 0 2.651072 -0.970530 1.080287 19 6 0 -5.275007 -0.957514 0.170313 20 6 0 -4.755525 -0.378301 -2.129776 21 6 0 -3.245025 2.459668 1.321373 22 6 0 2.405817 -1.244611 2.403389 23 6 0 -5.663422 -0.744453 -1.145943 24 6 0 3.937304 -0.573022 0.495448 25 6 0 -2.825487 3.582296 -0.389074 26 6 0 5.135060 -0.651167 1.222388 27 6 0 3.973701 -0.098929 -0.824894 28 6 0 6.336396 -0.258333 0.654175 29 6 0 5.169957 0.295096 -1.404344 30 6 0 6.359048 0.218722 -0.665142 31 6 0 7.595659 0.623379 -1.255843 32 1 0 -1.536792 -2.013756 1.062278 33 1 0 -0.316016 1.058768 1.178594 34 1 0 -1.745614 0.384607 1.994853 35 1 0 -0.130033 -2.139141 -1.654287 36 1 0 -1.793306 -2.675586 -1.338458 37 1 0 -0.428777 -3.517760 -0.577800 38 1 0 -0.977623 1.215322 -1.288381 39 1 0 -2.687368 0.059909 -2.521816 40 1 0 -5.989043 -1.241737 0.934545 41 1 0 -5.094195 -0.222230 -3.148239 42 1 0 -3.669176 2.037178 2.221200 43 1 0 3.088556 -1.220885 3.241340 44 1 0 -2.892451 4.325223 -1.171657 45 1 0 5.134689 -1.033686 2.238190 46 1 0 3.046439 -0.042752 -1.385115 47 1 0 7.259817 -0.322963 1.220670 48 1 0 5.191914 0.663897 -2.424882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266649 6.300787 0.000000 5 N 4.998658 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809294 7 N 5.875049 4.584256 6.346442 2.791038 1.350654 8 N 7.092626 4.621642 5.844516 4.736273 2.188445 9 N 9.346787 12.803506 15.672254 9.412560 11.061287 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594703 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129159 6.394904 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247901 9.940304 4.300222 5.625583 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880420 3.494059 5.730435 4.168116 1.341335 22 C 1.713245 6.005396 10.136996 5.044507 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614476 11.074623 5.077648 6.584737 25 C 7.019098 5.107450 6.190595 3.989449 2.087005 26 C 4.705459 8.718048 12.390120 6.453245 7.737492 27 C 4.965801 8.014522 10.979102 4.773600 6.635841 28 C 6.079603 9.984717 13.477024 7.366511 8.753940 29 C 6.284878 9.374338 12.186221 5.943258 7.793423 30 C 6.760910 10.282516 13.387288 7.150440 8.781468 31 C 8.185866 11.668275 14.634046 8.373645 10.019400 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250921 3.881623 7.411986 2.561568 2.075275 34 H 3.284148 2.289591 6.386634 3.355848 2.058567 35 H 4.397638 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943876 5.462241 3.115041 5.120836 37 H 3.893227 4.652493 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345363 0.976535 2.468101 39 H 6.423642 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379767 42 H 5.772673 3.066449 5.747512 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078089 6.605097 44 H 7.962770 6.108825 6.626748 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961878 8.000251 46 H 4.889545 7.378023 10.040790 3.832740 5.953155 47 H 6.784793 10.853618 14.480278 8.411417 9.675166 48 H 7.108407 9.841142 12.287008 6.096962 8.087062 6 7 8 9 10 6 N 0.000000 7 N 5.110807 0.000000 8 N 6.974922 2.255872 0.000000 9 N 7.601885 10.680766 12.792953 0.000000 10 C 3.186407 2.945874 4.381527 10.295369 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557340 2.418693 3.596482 10.356523 1.549703 13 C 4.628483 3.311735 4.122444 11.724149 1.531746 14 C 3.005606 5.364309 6.863879 10.068774 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497858 4.145837 4.284177 12.848205 2.570581 17 C 5.438703 3.601349 4.426024 12.079369 2.544257 18 C 1.375514 5.975815 7.781666 6.859523 4.378010 19 C 6.829327 5.037402 4.732710 14.137636 3.860945 20 C 6.781087 4.587534 4.861347 13.430081 3.839362 21 C 6.052672 2.199257 1.323277 12.328169 3.505694 22 C 2.314428 6.419241 7.934500 7.769517 4.751330 23 C 7.358994 5.198166 4.985513 14.378780 4.327197 24 C 2.448084 6.695879 8.660640 5.392016 5.477354 25 C 6.424152 1.323671 1.353376 11.803725 4.038715 26 C 3.733687 7.899842 9.784697 4.832199 6.776217 27 C 2.825933 6.470920 8.604456 4.833608 5.517068 28 C 4.868773 8.756382 10.723456 3.509510 7.868777 29 C 4.210018 7.487055 9.654361 3.510850 6.809637 30 C 5.062120 8.574678 10.666644 2.592254 7.886287 31 C 6.456903 9.706529 11.815743 1.163311 9.201871 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981150 2.715322 4.210340 9.383395 2.164176 34 H 4.002632 3.298404 3.918115 11.014923 2.202748 35 H 2.761476 5.289201 7.048898 9.264322 2.816822 36 H 4.038818 5.458141 6.746718 11.018189 2.762002 37 H 3.255475 6.374545 7.828774 10.143778 3.496915 38 H 3.746631 1.949967 4.038506 9.594255 1.929475 39 H 5.195728 3.510852 4.766111 11.352466 2.706507 40 H 7.573878 5.859362 5.256440 14.995520 4.724819 41 H 7.517619 5.180963 5.470729 13.819469 4.711035 42 H 6.387448 3.226964 2.153227 12.939536 3.905158 43 H 3.358048 7.254074 8.673424 7.739880 5.764677 44 H 7.138445 2.102534 2.148978 11.992731 4.873243 45 H 4.092715 8.327728 10.063930 5.636372 7.079760 46 H 2.448806 5.698035 7.885824 5.655602 4.721141 47 H 5.836098 9.720628 11.629307 3.489109 8.855957 48 H 4.844101 7.609705 9.827062 3.491539 7.132163 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389098 5.857278 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507440 6.977039 5.317690 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663839 8.283708 6.581565 4.721972 27 C 5.196143 5.734020 6.961832 5.365195 4.112858 28 C 7.342175 7.786704 9.376389 7.653920 5.969577 29 C 6.557539 7.004475 8.226420 6.631611 5.498445 30 C 7.519140 7.938147 9.354425 7.678776 6.297105 31 C 8.892409 9.259597 10.647781 8.982210 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064686 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169440 4.236367 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416168 2.706048 3.780896 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706465 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339402 6.856965 8.567336 6.880961 4.849530 46 H 4.539972 5.114493 6.099369 4.615085 3.703740 47 H 8.284567 8.701645 10.369799 8.625904 6.868582 48 H 7.022305 7.428815 8.464747 6.967719 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096973 6.825565 4.137983 4.716579 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591985 4.089787 7.271860 5.188732 4.737238 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042926 7.454782 2.477650 9.341638 8.830638 28 C 10.285212 10.053369 3.777619 11.642493 11.436585 29 C 9.358343 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743563 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810181 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165381 3.831246 37 H 4.564296 4.609381 4.327021 5.531770 5.566469 38 H 3.982918 2.873764 4.853449 5.031552 4.185705 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333536 4.594441 7.091793 3.969006 5.093691 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473019 4.615206 7.990426 5.948509 5.148998 45 H 9.241399 9.482840 2.741000 10.613373 10.831666 46 H 7.261854 6.480067 2.663699 8.514846 7.844601 47 H 11.227890 11.091451 4.656133 12.594749 12.473852 48 H 9.684559 8.681313 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839975 2.537071 9.741535 0.000000 25 C 2.088525 7.646137 5.229482 7.986513 0.000000 26 C 8.939402 3.032442 11.055537 1.403270 9.159111 27 C 7.953797 3.767315 9.664053 1.403350 7.744050 28 C 9.981798 4.413836 12.143820 2.424843 9.988938 29 C 9.106417 4.950757 10.886209 2.425339 8.704228 30 C 10.060134 5.213949 12.070570 2.799763 9.784964 31 C 11.293114 6.619202 13.329902 4.228706 10.867693 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606534 3.888858 34 H 2.647203 4.478352 5.146707 5.954900 4.132123 35 H 6.301331 4.867798 5.729046 4.859765 6.449890 36 H 5.962636 5.803598 4.329450 6.373686 6.413097 37 H 6.875155 4.699960 5.951095 5.374571 7.496041 38 H 3.674279 5.579256 5.081114 5.526004 3.134633 39 H 4.565077 7.204162 3.375933 7.306898 4.120058 40 H 4.623816 8.522393 2.163736 9.958532 5.918729 41 H 5.530773 9.387014 2.146142 9.745127 5.218664 42 H 1.080783 6.907161 4.801265 8.224957 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439571 44 H 3.133656 8.477951 5.777591 8.568407 1.081138 45 H 9.124893 2.741993 11.319683 2.164045 9.569441 46 H 7.291756 4.025869 8.741354 2.147403 6.972272 47 H 10.867607 5.080313 13.144908 3.409922 10.934151 48 H 9.404316 5.892108 11.020774 3.410621 8.771561 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509694 8.385239 33 H 5.713145 4.874003 6.801790 6.111519 6.975781 34 H 7.000943 6.394947 8.217644 7.706340 8.531626 35 H 6.181466 4.657359 7.119068 5.837626 6.974675 36 H 7.658880 6.337293 8.712390 7.570755 8.677053 37 H 6.512627 5.579541 7.609809 6.823992 7.748774 38 H 6.866777 5.143703 7.709737 6.217154 7.430234 39 H 8.701440 6.875654 9.571651 7.939875 9.236347 40 H 11.143486 10.181253 12.367786 11.504588 12.536638 41 H 11.132117 9.361618 12.046496 10.424089 11.727617 42 H 9.259557 8.500307 10.384431 9.711318 10.592594 43 H 2.930687 4.310050 4.262440 5.311573 5.294260 44 H 9.743554 8.175415 10.464906 9.016568 10.134602 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289189 3.308206 0.000000 34 H 9.893605 2.581753 1.778910 0.000000 35 H 8.214414 3.061767 4.276263 4.721825 0.000000 36 H 9.952018 2.503468 4.739550 4.525264 1.775950 37 H 9.055405 2.485877 4.903289 4.856035 1.774447 38 H 8.593754 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666469 6.468028 41 H 12.858018 5.795958 6.572172 6.167061 5.527147 42 H 11.873718 4.722311 3.645271 2.546039 6.707204 43 H 6.628721 5.174051 4.587248 5.244095 5.930402 44 H 11.122553 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844850 5.933910 7.029178 6.640083 46 H 4.599548 5.557031 4.369445 5.879676 3.815400 47 H 2.672352 8.959029 7.700921 9.066300 8.134725 48 H 2.673253 8.037761 6.593804 8.230514 6.064153 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404073 0.000000 40 H 4.982637 6.195484 6.007734 4.953965 0.000000 41 H 4.493343 6.263690 4.740443 2.502964 4.302240 42 H 6.196789 7.013696 4.498563 5.231610 4.217647 43 H 6.850057 5.677420 6.556469 8.259279 9.366138 44 H 7.088531 8.242254 3.653995 4.478604 6.709397 45 H 7.967770 6.712122 7.406422 9.221615 11.201794 46 H 5.509730 4.980418 4.217248 5.846296 9.405228 47 H 9.697577 8.517963 8.747403 10.634814 13.283760 48 H 7.818296 7.245008 6.297530 7.902992 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997206 0.000000 43 H 10.429835 7.571169 0.000000 44 H 5.425301 4.165325 9.273958 0.000000 45 H 11.588881 9.324084 2.286486 10.236207 0.000000 46 H 8.331311 7.901336 4.774291 7.375309 4.297798 47 H 13.104165 11.225606 4.721101 11.419168 2.461024 48 H 10.349518 10.099055 6.331081 8.962859 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641885590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098839148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3577. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2265 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2844 1662. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000808 -0.000001319 -0.000000995 2 9 0.000000543 -0.000000760 0.000000695 3 9 -0.000000489 0.000000913 0.000001780 4 8 -0.000000355 0.000000596 0.000000408 5 7 0.000000149 -0.000000281 0.000001770 6 7 0.000000016 -0.000000201 -0.000001022 7 7 0.000000094 0.000000248 0.000001842 8 7 0.000000324 -0.000000333 0.000003030 9 7 -0.000000539 0.000000538 -0.000002220 10 6 -0.000000064 0.000000087 0.000000360 11 6 0.000000037 -0.000000151 -0.000000490 12 6 0.000000401 -0.000000528 0.000000840 13 6 -0.000000179 0.000000302 0.000000760 14 6 -0.000000352 0.000000465 -0.000000961 15 6 0.000000308 -0.000000441 -0.000000833 16 6 0.000000151 -0.000000098 0.000000791 17 6 -0.000000523 0.000000948 0.000001047 18 6 0.000000288 -0.000000637 -0.000001312 19 6 0.000000043 0.000000062 0.000001246 20 6 -0.000000639 0.000001178 0.000001325 21 6 0.000000479 -0.000000518 0.000002225 22 6 0.000000699 -0.000001253 -0.000001268 23 6 -0.000000402 0.000000704 0.000001480 24 6 0.000000204 -0.000000368 -0.000001479 25 6 0.000000004 0.000000272 0.000002583 26 6 0.000000383 -0.000000760 -0.000001889 27 6 -0.000000263 0.000000256 -0.000001306 28 6 0.000000192 -0.000000511 -0.000002116 29 6 -0.000000378 0.000000499 -0.000001472 30 6 -0.000000204 0.000000111 -0.000001895 31 6 -0.000000337 0.000000376 -0.000002082 32 1 0.000000284 -0.000000482 -0.000000460 33 1 0.000000422 -0.000000570 0.000000636 34 1 0.000000659 -0.000000917 0.000000756 35 1 -0.000000587 0.000000786 -0.000000963 36 1 -0.000000485 0.000000693 -0.000000703 37 1 -0.000000280 0.000000278 -0.000001547 38 1 -0.000000355 0.000000644 0.000000922 39 1 -0.000000798 0.000001292 0.000000903 40 1 0.000000267 -0.000000282 0.000001309 41 1 -0.000000998 0.000001673 0.000001516 42 1 0.000000808 -0.000000958 0.000002110 43 1 0.000000996 -0.000001680 -0.000001548 44 1 -0.000000223 0.000000666 0.000003009 45 1 0.000000681 -0.000001244 -0.000002107 46 1 -0.000000442 0.000000549 -0.000000965 47 1 0.000000391 -0.000000823 -0.000002416 48 1 -0.000000738 0.000000983 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003030 RMS 0.000001023 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 0.000000027 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 16 17 18 51 DE= -2.23D-11 DEPred=-3.75D-11 R= 5.95D-01 Trust test= 5.95D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00115 0.00253 0.00358 0.00388 0.00580 Eigenvalues --- 0.00746 0.01018 0.01304 0.01423 0.01516 Eigenvalues --- 0.01811 0.01890 0.01915 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02213 0.02222 Eigenvalues --- 0.02244 0.02249 0.02257 0.02269 0.02331 Eigenvalues --- 0.02451 0.02495 0.02514 0.02805 0.04025 Eigenvalues --- 0.04867 0.05142 0.05263 0.05620 0.05668 Eigenvalues --- 0.05690 0.05806 0.06331 0.06646 0.06823 Eigenvalues --- 0.07912 0.08121 0.08440 0.09166 0.12692 Eigenvalues --- 0.14505 0.15285 0.15652 0.15953 0.15994 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16013 Eigenvalues --- 0.16066 0.16096 0.16283 0.16467 0.17092 Eigenvalues --- 0.17425 0.19675 0.20626 0.21875 0.22180 Eigenvalues --- 0.22663 0.22759 0.23269 0.23920 0.24025 Eigenvalues --- 0.24560 0.24653 0.24901 0.24985 0.25005 Eigenvalues --- 0.25255 0.25605 0.25874 0.26533 0.27383 Eigenvalues --- 0.28114 0.28883 0.29934 0.31420 0.32069 Eigenvalues --- 0.32755 0.33685 0.34222 0.34437 0.34455 Eigenvalues --- 0.34463 0.34616 0.34889 0.35263 0.35342 Eigenvalues --- 0.35366 0.35426 0.35479 0.35523 0.35568 Eigenvalues --- 0.35718 0.35901 0.35945 0.36067 0.36546 Eigenvalues --- 0.36921 0.41270 0.41796 0.42357 0.42815 Eigenvalues --- 0.43598 0.44792 0.45084 0.45369 0.46155 Eigenvalues --- 0.46525 0.46731 0.47379 0.47491 0.47748 Eigenvalues --- 0.48906 0.49249 0.49641 0.49880 0.52321 Eigenvalues --- 0.52787 0.53860 0.55260 0.56639 0.60735 Eigenvalues --- 0.64188 0.66210 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.47243767D-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: 0.69489 0.30511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 0.00000 2.55943 R4 2.53591 0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R30 2.63021 0.00000 -0.00000 0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 0.00000 -0.00000 2.05118 R45 2.61988 0.00000 -0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R47 2.65148 0.00000 -0.00000 0.00000 -0.00000 2.65148 R48 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 -0.00000 0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 -0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 -0.00000 0.00000 -0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 -0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 -0.00000 0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90838 0.00000 -0.00000 0.00000 0.00000 1.90838 A14 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 -0.00000 1.85762 A18 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 0.00000 1.88415 A21 1.91789 0.00000 -0.00000 0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 -0.00000 0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 -0.00000 0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A31 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 -0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.486779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648157 2.625175 2 9 0 -3.559699 -0.992432 1.760086 3 9 0 -6.957353 -0.900082 -1.465852 4 8 0 -0.770164 0.264004 -1.213828 5 7 0 -2.124563 1.985148 0.756973 6 7 0 1.552757 -1.074003 0.258684 7 7 0 -1.844982 2.693613 -0.358455 8 7 0 -3.712067 3.486058 0.628957 9 7 0 8.602600 0.953119 -1.736092 10 6 0 -1.495268 -0.220708 -0.108241 11 6 0 -0.875457 -1.589145 0.299735 12 6 0 -1.368590 0.791864 1.058048 13 6 0 -2.971495 -0.418791 -0.465682 14 6 0 -0.802947 -2.541039 -0.895490 15 6 0 0.485725 -1.415521 0.911821 16 6 0 -3.933510 -0.789589 0.474200 17 6 0 -3.419593 -0.220216 -1.772639 18 6 0 2.651074 -0.970526 1.080287 19 6 0 -5.275006 -0.957518 0.170306 20 6 0 -4.755521 -0.378297 -2.129780 21 6 0 -3.245035 2.459662 1.321382 22 6 0 2.405817 -1.244602 2.403390 23 6 0 -5.663419 -0.744454 -1.145950 24 6 0 3.937307 -0.573022 0.495446 25 6 0 -2.825498 3.582297 -0.389061 26 6 0 5.135060 -0.651150 1.222392 27 6 0 3.973707 -0.098950 -0.824903 28 6 0 6.336396 -0.258321 0.654178 29 6 0 5.169964 0.295069 -1.404355 30 6 0 6.359053 0.218712 -0.665147 31 6 0 7.595665 0.623363 -1.255849 32 1 0 -1.536790 -2.013754 1.062276 33 1 0 -0.316021 1.058771 1.178603 34 1 0 -1.745619 0.384604 1.994857 35 1 0 -0.130031 -2.139131 -1.654289 36 1 0 -1.793303 -2.675579 -1.338461 37 1 0 -0.428772 -3.517753 -0.577806 38 1 0 -0.977625 1.215331 -1.288373 39 1 0 -2.687364 0.059918 -2.521815 40 1 0 -5.989043 -1.241745 0.934536 41 1 0 -5.094190 -0.222223 -3.148243 42 1 0 -3.669187 2.037167 2.221207 43 1 0 3.088556 -1.220876 3.241341 44 1 0 -2.892463 4.325226 -1.171641 45 1 0 5.134687 -1.033650 2.238201 46 1 0 3.046447 -0.042786 -1.385128 47 1 0 7.259815 -0.322937 1.220678 48 1 0 5.191924 0.663853 -2.424899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552177 4.266649 6.300787 0.000000 5 N 4.998651 3.454248 6.051559 2.946318 0.000000 6 N 2.562297 5.328983 8.684829 3.058515 4.809300 7 N 5.875043 4.584254 6.346440 2.791039 1.350654 8 N 7.092620 4.621638 5.844512 4.736273 2.188445 9 N 9.346788 12.803513 15.672254 9.412564 11.061306 10 C 3.817808 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594697 2.911619 6.361369 2.407939 1.444322 13 C 4.995609 2.372570 4.137517 2.423177 2.826853 14 C 3.952397 4.129158 6.394902 2.823239 4.996365 15 C 1.750012 4.154998 7.830608 2.986042 4.289770 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229940 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247904 9.940305 4.300220 5.625588 19 C 6.547654 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880414 3.494056 5.730432 4.168116 1.341335 22 C 1.713245 6.005399 10.136996 5.044503 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614480 11.074623 5.077648 6.584747 25 C 7.019091 5.107448 6.190592 3.989449 2.087005 26 C 4.705459 8.718051 12.390120 6.453243 7.737493 27 C 4.965802 8.014530 10.979104 4.773606 6.635864 28 C 6.079603 9.984721 13.477023 7.366510 8.753944 29 C 6.284879 9.374346 12.186222 5.943265 7.793448 30 C 6.760911 10.282522 13.387289 7.150443 8.781483 31 C 8.185867 11.668281 14.634047 8.373649 10.019418 32 H 2.798472 2.371117 6.083930 3.310067 4.053382 33 H 3.250914 3.881623 7.411986 2.561567 2.075275 34 H 3.284143 2.289592 6.386635 3.355848 2.058567 35 H 4.397641 4.973480 6.941404 2.525635 5.177066 36 H 4.823174 3.943873 5.462238 3.115043 5.120835 37 H 3.893232 4.652493 7.089655 3.850033 5.910944 38 H 5.149714 4.564474 6.345363 0.976535 2.468102 39 H 6.423640 4.494784 4.502162 2.329836 3.843657 40 H 6.965190 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772667 3.066445 5.747510 4.831967 2.128979 43 H 2.450476 6.815100 11.098687 6.078085 6.605095 44 H 7.962764 6.108823 6.626744 4.582517 3.128129 45 H 4.438876 8.707619 12.647343 6.961873 8.000242 46 H 4.889545 7.378033 10.040792 3.832752 5.953189 47 H 6.784793 10.853620 14.480277 8.411414 9.675166 48 H 7.108407 9.841152 12.287009 6.096972 8.087095 6 7 8 9 10 6 N 0.000000 7 N 5.110814 0.000000 8 N 6.974929 2.255872 0.000000 9 N 7.601885 10.680786 12.792978 0.000000 10 C 3.186409 2.945874 4.381526 10.295374 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557346 2.418693 3.596482 10.356537 1.549703 13 C 4.628484 3.311734 4.122442 11.724153 1.531746 14 C 3.005604 5.364310 6.863877 10.068768 2.546174 15 C 1.296835 4.891910 6.459640 8.860337 2.528328 16 C 5.497860 4.145836 4.284174 12.848210 2.570581 17 C 5.438703 3.601349 4.426022 12.079370 2.544257 18 C 1.375514 5.975819 7.781671 6.859524 4.378011 19 C 6.829328 5.037401 4.732706 14.137639 3.860945 20 C 6.781087 4.587533 4.861344 13.430081 3.839362 21 C 6.052679 2.199257 1.323277 12.328191 3.505694 22 C 2.314428 6.419238 7.934499 7.769518 4.751328 23 C 7.358995 5.198165 4.985509 14.378781 4.327197 24 C 2.448084 6.695888 8.660651 5.392016 5.477357 25 C 6.424158 1.323671 1.353376 11.803749 4.038714 26 C 3.733689 7.899842 9.784698 4.832199 6.776217 27 C 2.825932 6.470945 8.604483 4.833608 5.517076 28 C 4.868774 8.756386 10.723462 3.509509 7.868778 29 C 4.210017 7.487082 9.654390 3.510850 6.809645 30 C 5.062120 8.574695 10.666664 2.592254 7.886292 31 C 6.456903 9.706548 11.815766 1.163311 9.201876 32 H 3.327791 4.926740 5.930222 10.928881 2.141693 33 H 2.981158 2.715322 4.210340 9.383412 2.164176 34 H 4.002638 3.298404 3.918115 11.014937 2.202748 35 H 2.761474 5.289202 7.048897 9.264316 2.816822 36 H 4.038816 5.458141 6.746715 11.018183 2.762003 37 H 3.255470 6.374546 7.828772 10.143767 3.496915 38 H 3.746634 1.949968 4.038506 9.594265 1.929475 39 H 5.195727 3.510852 4.766110 11.352466 2.706507 40 H 7.573880 5.859360 5.256436 14.995524 4.724819 41 H 7.517618 5.180962 5.470727 13.819467 4.711035 42 H 6.387454 3.226964 2.153227 12.939557 3.905156 43 H 3.358048 7.254071 8.673422 7.739882 5.764675 44 H 7.138451 2.102534 2.148978 11.992756 4.873242 45 H 4.092717 8.327718 10.063920 5.636372 7.079758 46 H 2.448804 5.698072 7.885861 5.655602 4.721152 47 H 5.836099 9.720626 11.629307 3.489109 8.855957 48 H 4.844099 7.609742 9.827102 3.491539 7.132173 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839798 4.484745 17 C 3.555464 3.639190 1.395836 3.605890 4.887390 18 C 3.664474 4.389102 5.857279 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862383 5.826288 20 C 4.735356 4.796126 2.440002 4.671591 6.147994 21 C 4.801198 2.524270 3.399104 5.990436 5.394752 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187932 6.518952 24 C 4.922753 5.507448 6.977041 5.317688 3.577233 25 C 5.569642 3.464566 4.004483 6.468572 6.134711 26 C 6.152840 6.663840 8.283708 6.581567 4.721973 27 C 5.196141 5.734039 6.961837 5.365185 4.112857 28 C 7.342176 7.786708 9.376389 7.653920 5.969577 29 C 6.557537 7.004493 8.226425 6.631600 5.498444 30 C 7.519140 7.938159 9.354428 7.678771 6.297105 31 C 8.892409 9.259610 10.647784 8.982204 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614592 34 H 2.743412 1.088863 2.863995 4.219256 3.064688 35 H 2.162488 4.181092 3.527928 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728757 39 H 3.736785 3.884627 2.130158 3.600131 4.902578 40 H 5.164535 5.049693 3.426873 5.650907 6.477139 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706463 6.236112 5.558672 43 H 4.949956 5.355749 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796907 7.182474 6.979194 45 H 6.339404 6.856958 8.567334 6.880969 4.849531 46 H 4.539969 5.114519 6.099376 4.615068 3.703739 47 H 8.284568 8.701644 10.369798 8.625907 6.868583 48 H 7.022303 7.428839 8.464754 6.967704 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749455 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096972 6.825571 4.137980 4.716577 22 C 6.641979 7.240441 1.373270 8.004007 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873825 7.706663 1.467802 9.226064 9.082675 25 C 4.591982 4.089785 7.271864 5.188729 4.737236 26 C 9.100435 9.074028 2.508461 10.467579 10.446775 27 C 8.042931 7.454783 2.477650 9.341642 8.830638 28 C 10.285214 10.053368 3.777619 11.642494 11.436584 29 C 9.358349 8.612877 3.757656 10.637008 9.974715 30 C 10.404405 9.850944 4.267310 11.723175 11.226546 31 C 11.743568 11.059593 5.696226 13.045584 12.422515 32 H 2.754756 3.846877 4.315884 3.985662 4.819146 33 H 4.122966 4.469652 3.596021 5.447349 5.720116 34 H 2.911700 4.166776 4.690812 4.193668 5.162767 35 H 4.562695 3.810178 4.071620 5.585349 4.972101 36 H 3.379821 2.976934 5.339479 4.165378 3.831244 37 H 4.564295 4.609380 4.327018 5.531768 5.566468 38 H 3.982917 2.873764 4.853449 5.031551 4.185704 39 H 3.354199 1.084388 6.521953 3.870217 2.150116 40 H 2.154430 3.869676 8.645601 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333534 4.594440 7.091799 3.969003 5.093690 43 H 7.559926 8.276310 2.219058 8.913460 9.544025 44 H 5.473017 4.615204 7.990430 5.948506 5.148995 45 H 9.241399 9.482838 2.741000 10.613373 10.831665 46 H 7.261861 6.480071 2.663699 8.514852 7.844603 47 H 11.227891 11.091450 4.656133 12.594750 12.473851 48 H 9.684566 8.681316 4.627465 10.905070 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839985 2.537071 9.741536 0.000000 25 C 2.088525 7.646136 5.229480 7.986523 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159111 27 C 7.953822 3.767317 9.664055 1.403350 7.744077 28 C 9.981804 4.413836 12.143820 2.424843 9.988943 29 C 9.106444 4.950759 10.886211 2.425339 8.704258 30 C 10.060152 5.213950 12.070571 2.799763 9.784983 31 C 11.293134 6.619202 13.329903 4.228706 10.867715 32 H 4.795486 4.234895 4.849377 5.688826 5.923085 33 H 3.249923 3.770151 6.103264 4.606544 3.888859 34 H 2.647203 4.478352 5.146708 5.954907 4.132123 35 H 6.301330 4.867799 5.729042 4.859763 6.449890 36 H 5.962633 5.803598 4.329447 6.373684 6.413096 37 H 6.875154 4.699961 5.951093 5.374566 7.496041 38 H 3.674280 5.579253 5.081114 5.526008 3.134633 39 H 4.565077 7.204159 3.375933 7.306897 4.120057 40 H 4.623813 8.522395 2.163736 9.958535 5.918725 41 H 5.530771 9.387012 2.146142 9.745125 5.218661 42 H 1.080783 6.907161 4.801263 8.224967 3.148450 43 H 7.572778 1.081137 9.801651 2.946189 8.439568 44 H 3.133656 8.477949 5.777588 8.568417 1.081138 45 H 9.124885 2.741991 11.319682 2.164045 9.569431 46 H 7.291789 4.025871 8.741357 2.147403 6.972310 47 H 10.867607 5.080312 13.144908 3.409922 10.934151 48 H 9.404351 5.892110 11.020777 3.410621 8.771602 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076828 7.509693 8.385239 33 H 5.713145 4.874026 6.801795 6.111542 6.975796 34 H 7.000944 6.394964 8.217648 7.706357 8.531638 35 H 6.181469 4.657347 7.119069 5.837614 6.974670 36 H 7.658883 6.337284 8.712391 7.570745 8.677048 37 H 6.512630 5.579524 7.609808 6.823975 7.748765 38 H 6.866775 5.143717 7.709738 6.217168 7.430242 39 H 8.701438 6.875655 9.571649 7.939876 9.236346 40 H 11.143488 10.181257 12.367788 11.504593 12.536642 41 H 11.132115 9.361617 12.046494 10.424088 11.727615 42 H 9.259559 8.500330 10.384437 9.711344 10.592611 43 H 2.930686 4.310053 4.262440 5.311576 5.294262 44 H 9.743554 8.175443 10.464911 9.016599 10.134621 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289204 3.308205 0.000000 34 H 9.893618 2.581751 1.778910 0.000000 35 H 8.214408 3.061767 4.276265 4.721825 0.000000 36 H 9.952013 2.503468 4.739551 4.525263 1.775950 37 H 9.055394 2.485877 4.903290 4.856034 1.774447 38 H 8.593763 4.033015 2.558945 3.472683 3.479184 39 H 10.375973 4.297633 4.507113 4.625217 3.482582 40 H 13.885989 4.520494 6.126591 4.666470 6.468025 41 H 12.858016 5.795960 6.572172 6.167062 5.527143 42 H 11.873737 4.722309 3.645271 2.546039 6.707202 43 H 6.628723 5.174051 4.587246 5.244095 5.930403 44 H 11.122576 6.856450 4.778224 5.183673 7.046410 45 H 4.583721 6.844853 5.933902 7.029172 6.640092 46 H 4.599548 5.557029 4.369478 5.879699 3.815379 47 H 2.672352 8.959030 7.700921 9.066301 8.134729 48 H 2.673254 8.037758 6.593834 8.230536 6.064137 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111691 4.656194 2.404073 0.000000 40 H 4.982633 6.195483 6.007734 4.953965 0.000000 41 H 4.493342 6.263688 4.740442 2.502963 4.302240 42 H 6.196786 7.013693 4.498563 5.231609 4.217643 43 H 6.850058 5.677422 6.556465 8.259277 9.366140 44 H 7.088530 8.242253 3.653995 4.478603 6.709393 45 H 7.967778 6.712133 7.406415 9.221612 11.201795 46 H 5.509715 4.980393 4.217271 5.846298 9.405234 47 H 9.697580 8.517967 8.747401 10.634811 13.283762 48 H 7.818283 7.244984 6.297551 7.902994 11.829249 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429833 7.571169 0.000000 44 H 5.425298 4.165325 9.273955 0.000000 45 H 11.588879 9.324076 2.286481 10.236196 0.000000 46 H 8.331311 7.901367 4.774294 7.375349 4.297798 47 H 13.104162 11.225606 4.721099 11.419167 2.461024 48 H 10.349517 10.099088 6.331085 8.962903 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865467 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2640367784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2097321276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000779 -0.000001315 -0.000001008 2 9 0.000000537 -0.000000755 0.000000677 3 9 -0.000000492 0.000000915 0.000001784 4 8 -0.000000379 0.000000601 0.000000353 5 7 0.000000265 -0.000000309 0.000001669 6 7 0.000000072 -0.000000182 -0.000000972 7 7 0.000000009 0.000000215 0.000001870 8 7 0.000000304 -0.000000196 0.000002900 9 7 -0.000000535 0.000000554 -0.000002220 10 6 -0.000000018 0.000000072 0.000000431 11 6 0.000000051 -0.000000117 -0.000000480 12 6 0.000000377 -0.000000482 0.000000834 13 6 -0.000000136 0.000000310 0.000000743 14 6 -0.000000347 0.000000445 -0.000000962 15 6 0.000000269 -0.000000482 -0.000000825 16 6 0.000000128 -0.000000127 0.000000897 17 6 -0.000000578 0.000000957 0.000000979 18 6 0.000000316 -0.000000620 -0.000001306 19 6 0.000000011 0.000000072 0.000001212 20 6 -0.000000681 0.000001160 0.000001357 21 6 0.000000528 -0.000000568 0.000002254 22 6 0.000000741 -0.000001256 -0.000001334 23 6 -0.000000344 0.000000724 0.000001443 24 6 0.000000167 -0.000000377 -0.000001492 25 6 0.000000006 0.000000246 0.000002666 26 6 0.000000318 -0.000000783 -0.000001918 27 6 -0.000000299 0.000000246 -0.000001237 28 6 0.000000193 -0.000000589 -0.000001957 29 6 -0.000000537 0.000000517 -0.000001523 30 6 -0.000000253 0.000000099 -0.000001861 31 6 -0.000000148 0.000000428 -0.000002180 32 1 0.000000281 -0.000000484 -0.000000465 33 1 0.000000408 -0.000000572 0.000000637 34 1 0.000000649 -0.000000938 0.000000756 35 1 -0.000000580 0.000000791 -0.000000968 36 1 -0.000000495 0.000000693 -0.000000702 37 1 -0.000000281 0.000000282 -0.000001544 38 1 -0.000000340 0.000000646 0.000000929 39 1 -0.000000774 0.000001286 0.000000910 40 1 0.000000274 -0.000000279 0.000001319 41 1 -0.000000992 0.000001669 0.000001526 42 1 0.000000770 -0.000000963 0.000002168 43 1 0.000000999 -0.000001677 -0.000001556 44 1 -0.000000224 0.000000646 0.000003026 45 1 0.000000693 -0.000001267 -0.000002124 46 1 -0.000000414 0.000000577 -0.000000955 47 1 0.000000424 -0.000000838 -0.000002433 48 1 -0.000000721 0.000001027 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003026 RMS 0.000001024 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 0.000000026 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 16 17 18 52 DE= 2.55D-11 DEPred=-6.49D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00273 0.00348 0.00383 0.00571 Eigenvalues --- 0.00751 0.01014 0.01243 0.01421 0.01516 Eigenvalues --- 0.01812 0.01892 0.01906 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02214 0.02222 Eigenvalues --- 0.02244 0.02249 0.02258 0.02269 0.02321 Eigenvalues --- 0.02449 0.02497 0.02513 0.02802 0.04023 Eigenvalues --- 0.04867 0.05122 0.05260 0.05608 0.05666 Eigenvalues --- 0.05690 0.05795 0.06286 0.06623 0.06818 Eigenvalues --- 0.07886 0.08089 0.08411 0.09162 0.12674 Eigenvalues --- 0.14363 0.15185 0.15627 0.15948 0.15996 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16013 Eigenvalues --- 0.16067 0.16098 0.16285 0.16461 0.17095 Eigenvalues --- 0.17366 0.19686 0.20680 0.21794 0.22174 Eigenvalues --- 0.22642 0.22742 0.23238 0.23892 0.24018 Eigenvalues --- 0.24519 0.24666 0.24898 0.24981 0.24997 Eigenvalues --- 0.25264 0.25612 0.25870 0.26498 0.27369 Eigenvalues --- 0.28116 0.28861 0.29932 0.31420 0.32061 Eigenvalues --- 0.32744 0.33654 0.34228 0.34415 0.34452 Eigenvalues --- 0.34458 0.34618 0.34891 0.35236 0.35343 Eigenvalues --- 0.35365 0.35410 0.35473 0.35525 0.35563 Eigenvalues --- 0.35740 0.35900 0.35943 0.36070 0.36545 Eigenvalues --- 0.36985 0.41254 0.41903 0.42352 0.42808 Eigenvalues --- 0.43559 0.44753 0.45071 0.45360 0.46143 Eigenvalues --- 0.46525 0.46595 0.47267 0.47483 0.47721 Eigenvalues --- 0.48810 0.49261 0.49591 0.49866 0.52280 Eigenvalues --- 0.52778 0.53834 0.55199 0.56694 0.60640 Eigenvalues --- 0.64031 0.66208 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.12369991D-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= 1.42254552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 0.00000 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0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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 0.000034 0.000004 NO Predicted change in Energy=-8.787716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625177 2 9 0 -3.559695 -0.992417 1.760095 3 9 0 -6.957360 -0.900078 -1.465832 4 8 0 -0.770166 0.263983 -1.213840 5 7 0 -2.124548 1.985149 0.756951 6 7 0 1.552753 -1.074007 0.258687 7 7 0 -1.844964 2.693604 -0.358482 8 7 0 -3.712042 3.486069 0.628927 9 7 0 8.602588 0.953162 -1.736076 10 6 0 -1.495267 -0.220717 -0.108246 11 6 0 -0.875460 -1.589153 0.299739 12 6 0 -1.368581 0.791864 1.058034 13 6 0 -2.971496 -0.418797 -0.465680 14 6 0 -0.802954 -2.541056 -0.895478 15 6 0 0.485722 -1.415530 0.911824 16 6 0 -3.933510 -0.789583 0.474209 17 6 0 -3.419598 -0.220231 -1.772637 18 6 0 2.651071 -0.970533 1.080288 19 6 0 -5.275007 -0.957509 0.170321 20 6 0 -4.755528 -0.378309 -2.129772 21 6 0 -3.245016 2.459675 1.321359 22 6 0 2.405817 -1.244614 2.403391 23 6 0 -5.663424 -0.744454 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825474 3.582294 -0.389093 26 6 0 5.135062 -0.651201 1.222377 27 6 0 3.973692 -0.098890 -0.824879 28 6 0 6.336398 -0.258361 0.654166 29 6 0 5.169947 0.295141 -1.404326 30 6 0 6.359044 0.218733 -0.665137 31 6 0 7.595654 0.623397 -1.255836 32 1 0 -1.536795 -2.013755 1.062284 33 1 0 -0.316010 1.058767 1.178584 34 1 0 -1.745610 0.384613 1.994848 35 1 0 -0.130036 -2.139155 -1.654281 36 1 0 -1.793310 -2.675595 -1.338449 37 1 0 -0.428782 -3.517769 -0.577788 38 1 0 -0.977618 1.215311 -1.288389 39 1 0 -2.687371 0.059895 -2.521817 40 1 0 -5.989043 -1.241726 0.934556 41 1 0 -5.094200 -0.222242 -3.148235 42 1 0 -3.669170 2.037189 2.221187 43 1 0 3.088557 -1.220886 3.241340 44 1 0 -2.892436 4.325219 -1.171678 45 1 0 5.134696 -1.033753 2.238166 46 1 0 3.046426 -0.042687 -1.385090 47 1 0 7.259823 -0.323018 1.220651 48 1 0 5.191899 0.663972 -2.424854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998663 3.454250 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809287 7 N 5.875053 4.584258 6.346446 2.791038 1.350654 8 N 7.092631 4.621644 5.844518 4.736272 2.188445 9 N 9.346786 12.803499 15.672253 9.412556 11.061266 10 C 3.817814 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113495 6.370367 2.395020 3.813778 12 C 3.594708 2.911619 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129161 6.394906 2.823237 4.996365 15 C 1.750012 4.154995 7.830608 2.986045 4.289768 16 C 5.229889 1.354393 3.594390 3.737145 3.324369 17 C 6.229944 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300222 5.625579 19 C 6.547653 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880425 3.494059 5.730434 4.168115 1.341335 22 C 1.713245 6.005394 10.136995 5.044511 5.802270 23 C 7.499473 3.596134 1.341947 4.996552 4.857506 24 C 3.976784 7.614472 11.074622 5.077647 6.584728 25 C 7.019102 5.107453 6.190599 3.989448 2.087004 26 C 4.705459 8.718048 12.390121 6.453250 7.737500 27 C 4.965800 8.014512 10.979100 4.773589 6.635807 28 C 6.079603 9.984716 13.477024 7.366514 8.753942 29 C 6.284877 9.374327 12.186218 5.943248 7.793389 30 C 6.760909 10.282510 13.387288 7.150437 8.781451 31 C 8.185865 11.668269 14.634046 8.373642 10.019381 32 H 2.798471 2.371117 6.083928 3.310068 4.053384 33 H 3.250927 3.881623 7.411986 2.561569 2.075275 34 H 3.284152 2.289591 6.386633 3.355849 2.058567 35 H 4.397637 4.973482 6.941411 2.525633 5.177065 36 H 4.823170 3.943879 5.462243 3.115039 5.120836 37 H 3.893223 4.652495 7.089659 3.850032 5.910944 38 H 5.149722 4.564476 6.345366 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843657 40 H 6.965187 2.577867 2.610790 5.841185 5.037717 41 H 8.341818 5.199959 2.600252 4.761887 5.379767 42 H 5.772678 3.066448 5.747508 4.831966 2.128979 43 H 2.450477 6.815096 11.098686 6.078092 6.605097 44 H 7.962775 6.108828 6.626754 4.582515 3.128129 45 H 4.438876 8.707623 12.647344 6.961886 8.000274 46 H 4.889543 7.378008 10.040786 3.832720 5.953103 47 H 6.784794 10.853620 14.480279 8.411423 9.675178 48 H 7.108405 9.841129 12.287005 6.096947 8.087013 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974915 2.255872 0.000000 9 N 7.601886 10.680742 12.792927 0.000000 10 C 3.186404 2.945874 4.381527 10.295363 0.000000 11 C 2.482595 4.440181 5.823440 10.022041 1.556673 12 C 3.557334 2.418692 3.596482 10.356509 1.549703 13 C 4.628481 3.311737 4.122445 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068783 2.546174 15 C 1.296835 4.891907 6.459639 8.860338 2.528328 16 C 5.497856 4.145840 4.284179 12.848201 2.570581 17 C 5.438702 3.601353 4.426024 12.079368 2.544257 18 C 1.375514 5.975809 7.781660 6.859523 4.378009 19 C 6.829326 5.037406 4.732712 14.137633 3.860945 20 C 6.781087 4.587538 4.861348 13.430081 3.839362 21 C 6.052666 2.199257 1.323277 12.328146 3.505694 22 C 2.314428 6.419240 7.934500 7.769516 4.751331 23 C 7.358994 5.198170 4.985514 14.378778 4.327197 24 C 2.448084 6.695867 8.660629 5.392016 5.477351 25 C 6.424145 1.323671 1.353376 11.803698 4.038715 26 C 3.733685 7.899849 9.784705 4.832200 6.776219 27 C 2.825936 6.470882 8.604417 4.833608 5.517058 28 C 4.868772 8.756383 10.723458 3.509510 7.868778 29 C 4.210021 7.487016 9.654319 3.510850 6.809627 30 C 5.062120 8.574659 10.666624 2.592255 7.886282 31 C 6.456904 9.706507 11.815719 1.163310 9.201866 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981143 2.715321 4.210339 9.383378 2.164176 34 H 4.002627 3.298404 3.918115 11.014909 2.202748 35 H 2.761479 5.289200 7.048897 9.264331 2.816821 36 H 4.038820 5.458142 6.746719 11.018198 2.762002 37 H 3.255479 6.374545 7.828774 10.143791 3.496915 38 H 3.746625 1.949966 4.038505 9.594243 1.929476 39 H 5.195728 3.510854 4.766111 11.352466 2.706507 40 H 7.573877 5.859365 5.256443 14.995515 4.724819 41 H 7.517620 5.180967 5.470730 13.819471 4.711035 42 H 6.387443 3.226964 2.153227 12.939516 3.905157 43 H 3.358048 7.254073 8.673424 7.739877 5.764678 44 H 7.138437 2.102535 2.148978 11.992701 4.873243 45 H 4.092710 8.327751 10.063957 5.636373 7.079767 46 H 2.448812 5.697975 7.885765 5.655603 4.721123 47 H 5.836095 9.720639 11.629321 3.489109 8.855961 48 H 4.844105 7.609648 9.827003 3.491539 7.132149 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839802 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389093 5.857277 4.277907 2.217011 19 C 4.446543 4.371328 2.449668 4.862387 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394751 22 C 3.912906 4.494809 6.150532 4.781162 2.437365 23 C 5.072287 5.065909 2.795582 5.187936 6.518951 24 C 4.922753 5.507432 6.977037 5.317694 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152836 6.663845 8.283709 6.581558 4.721970 27 C 5.196145 5.733994 6.961825 5.365213 4.112859 28 C 7.342173 7.786705 9.376390 7.653916 5.969575 29 C 6.557542 7.004449 8.226413 6.631628 5.498446 30 C 7.519141 7.938135 9.354422 7.678783 6.297105 31 C 8.892410 9.259583 10.647778 8.982218 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614589 34 H 2.743411 1.088863 2.863994 4.219256 3.064685 35 H 2.162488 4.181090 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902580 40 H 5.164535 5.049693 3.426873 5.650911 6.477137 41 H 5.617361 5.709759 3.426457 5.372765 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558671 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419740 4.447285 4.796912 7.182475 6.979193 45 H 6.339396 6.856982 8.567340 6.880943 4.849525 46 H 4.539977 5.114452 6.099357 4.615115 3.703743 47 H 8.284564 8.701653 10.369801 8.625895 6.868580 48 H 7.022309 7.428780 8.464737 6.967744 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614890 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825560 4.137983 4.716577 22 C 6.641977 7.240443 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082676 25 C 4.591987 4.089789 7.271854 5.188735 4.737241 26 C 9.100434 9.074032 2.508461 10.467578 10.446777 27 C 8.042918 7.454777 2.477650 9.341632 8.830635 28 C 10.285211 10.053371 3.777618 11.642493 11.436587 29 C 9.358336 8.612871 3.757656 10.636998 9.974712 30 C 10.404397 9.850943 4.267309 11.723169 11.226546 31 C 11.743559 11.059591 5.696226 13.045578 12.422515 32 H 2.754754 3.846875 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596010 5.447349 5.720116 34 H 2.911698 4.166775 4.690803 4.193667 5.162765 35 H 4.562699 3.810183 4.071622 5.585355 4.972107 36 H 3.379826 2.976936 5.339481 4.165384 3.831247 37 H 4.564297 4.609382 4.327023 5.531772 5.566471 38 H 3.982920 2.873768 4.853445 5.031554 4.185708 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333534 4.594438 7.091789 3.969003 5.093687 43 H 7.559924 8.276313 2.219058 8.913458 9.544027 44 H 5.473023 4.615210 7.990419 5.948514 5.149003 45 H 9.241403 9.482843 2.740998 10.613375 10.831668 46 H 7.261842 6.480060 2.663699 8.514837 7.844596 47 H 11.227892 11.091455 4.656133 12.594751 12.473855 48 H 9.684548 8.681307 4.627465 10.905057 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711972 8.829526 0.000000 24 C 7.839965 2.537070 9.741534 0.000000 25 C 2.088525 7.646137 5.229486 7.986501 0.000000 26 C 8.939410 3.032444 11.055538 1.403270 9.159119 27 C 7.953762 3.767312 9.664049 1.403350 7.744010 28 C 9.981801 4.413836 12.143821 2.424843 9.988939 29 C 9.106381 4.950755 10.886205 2.425339 8.704185 30 C 10.060116 5.213948 12.070569 2.799762 9.784943 31 C 11.293094 6.619200 13.329901 4.228706 10.867669 32 H 4.795489 4.234894 4.849375 5.688827 5.923087 33 H 3.249923 3.770153 6.103264 4.606525 3.888857 34 H 2.647204 4.478351 5.146706 5.954892 4.132124 35 H 6.301330 4.867797 5.729048 4.859769 6.449889 36 H 5.962636 5.803597 4.329452 6.373689 6.413098 37 H 6.875156 4.699959 5.951097 5.374576 7.496041 38 H 3.674278 5.579257 5.081117 5.525998 3.134632 39 H 4.565075 7.204164 3.375933 7.306899 4.120059 40 H 4.623816 8.522391 2.163736 9.958529 5.918732 41 H 5.530771 9.387015 2.146142 9.745127 5.218667 42 H 1.080783 6.907162 4.801261 8.224948 3.148450 43 H 7.572780 1.081137 9.801651 2.946187 8.439570 44 H 3.133656 8.477950 5.777596 8.568395 1.081138 45 H 9.124919 2.741996 11.319684 2.164045 9.569467 46 H 7.291702 4.025866 8.741348 2.147403 6.972210 47 H 10.867620 5.080314 13.144910 3.409922 10.934165 48 H 9.404265 5.892105 11.020769 3.410621 8.771499 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811451 6.131358 8.076826 7.509697 8.385240 33 H 5.713152 4.873970 6.801792 6.111488 6.975766 34 H 7.000948 6.394923 8.217645 7.706317 8.531614 35 H 6.181458 4.657379 7.119064 5.837645 6.974683 36 H 7.658874 6.337309 8.712387 7.570771 8.677060 37 H 6.512616 5.579567 7.609803 6.824018 7.748784 38 H 6.866781 5.143680 7.709738 6.217131 7.430223 39 H 8.701443 6.875651 9.571653 7.939872 9.236347 40 H 11.143486 10.181246 12.367785 11.504581 12.536634 41 H 11.132119 9.361617 12.046498 10.424089 11.727618 42 H 9.259566 8.500276 10.384434 9.711285 10.592578 43 H 2.930689 4.310044 4.262440 5.311567 5.294257 44 H 9.743561 8.175373 10.464907 9.016522 10.134578 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289172 3.308206 0.000000 34 H 9.893592 2.581753 1.778910 0.000000 35 H 8.214423 3.061767 4.276262 4.721824 0.000000 36 H 9.952026 2.503468 4.739550 4.525264 1.775950 37 H 9.055417 2.485877 4.903289 4.856035 1.774447 38 H 8.593743 4.033015 2.558943 3.472681 3.479183 39 H 10.375974 4.297631 4.507113 4.625215 3.482585 40 H 13.885981 4.520493 6.126591 4.666468 6.468030 41 H 12.858020 5.795957 6.572172 6.167060 5.527149 42 H 11.873700 4.722312 3.645272 2.546040 6.707202 43 H 6.628718 5.174051 4.587249 5.244095 5.930402 44 H 11.122526 6.856452 4.778223 5.183674 7.046409 45 H 4.583722 6.844844 5.933932 7.029194 6.640065 46 H 4.599549 5.557037 4.369394 5.879640 3.815436 47 H 2.672353 8.959026 7.700932 9.066308 8.134716 48 H 2.673254 8.037765 6.593762 8.230482 6.064182 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656195 2.404077 0.000000 40 H 4.982640 6.195486 6.007736 4.953965 0.000000 41 H 4.493344 6.263691 4.740446 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231607 4.217644 43 H 6.850057 5.677419 6.556469 8.259281 9.366136 44 H 7.088532 8.242254 3.653994 4.478606 6.709402 45 H 7.967754 6.712095 7.406434 9.221618 11.201795 46 H 5.509757 4.980462 4.217208 5.846289 9.405219 47 H 9.697568 8.517949 8.747410 10.634818 13.283761 48 H 7.818321 7.245044 6.297497 7.902987 11.829234 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429836 7.571171 0.000000 44 H 5.425306 4.165325 9.273957 0.000000 45 H 11.588882 9.324110 2.286496 10.236233 0.000000 46 H 8.331309 7.901288 4.774284 7.375244 4.297798 47 H 13.104168 11.225619 4.721103 11.419182 2.461025 48 H 10.349517 10.099008 6.331074 8.962792 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644465272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101418725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2396 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 833. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000798 -0.000001328 -0.000001056 2 9 0.000000541 -0.000000763 0.000000639 3 9 -0.000000416 0.000000917 0.000001807 4 8 -0.000000300 0.000000565 0.000000471 5 7 0.000000467 -0.000000393 0.000001630 6 7 0.000000108 -0.000000170 -0.000001021 7 7 -0.000000088 0.000000227 0.000001930 8 7 0.000000293 -0.000000229 0.000002823 9 7 -0.000000460 0.000000573 -0.000002237 10 6 -0.000000015 0.000000092 0.000000340 11 6 0.000000011 -0.000000096 -0.000000484 12 6 0.000000353 -0.000000475 0.000000873 13 6 -0.000000142 0.000000315 0.000000766 14 6 -0.000000337 0.000000427 -0.000000987 15 6 0.000000201 -0.000000470 -0.000000715 16 6 0.000000069 -0.000000133 0.000000915 17 6 -0.000000553 0.000000943 0.000000993 18 6 0.000000289 -0.000000646 -0.000001298 19 6 0.000000147 0.000000063 0.000001305 20 6 -0.000000670 0.000001177 0.000001340 21 6 0.000000447 -0.000000468 0.000002215 22 6 0.000000752 -0.000001230 -0.000001360 23 6 -0.000000479 0.000000717 0.000001371 24 6 0.000000130 -0.000000377 -0.000001482 25 6 -0.000000016 0.000000310 0.000002715 26 6 0.000000418 -0.000000743 -0.000001897 27 6 -0.000000197 0.000000259 -0.000001363 28 6 0.000000234 -0.000000507 -0.000002124 29 6 -0.000000397 0.000000490 -0.000001455 30 6 -0.000000170 0.000000125 -0.000001888 31 6 -0.000000538 0.000000296 -0.000002022 32 1 0.000000289 -0.000000485 -0.000000478 33 1 0.000000423 -0.000000593 0.000000639 34 1 0.000000658 -0.000000912 0.000000761 35 1 -0.000000577 0.000000788 -0.000000979 36 1 -0.000000490 0.000000695 -0.000000701 37 1 -0.000000288 0.000000286 -0.000001536 38 1 -0.000000419 0.000000646 0.000000899 39 1 -0.000000789 0.000001302 0.000000887 40 1 0.000000241 -0.000000283 0.000001299 41 1 -0.000000989 0.000001673 0.000001517 42 1 0.000000793 -0.000000991 0.000002190 43 1 0.000000977 -0.000001701 -0.000001523 44 1 -0.000000212 0.000000625 0.000003046 45 1 0.000000695 -0.000001230 -0.000002093 46 1 -0.000000422 0.000000551 -0.000000954 47 1 0.000000364 -0.000000822 -0.000002426 48 1 -0.000000736 0.000000982 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001023 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 0.000000030 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 16 17 18 53 DE= -4.59D-11 DEPred=-8.79D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00255 0.00357 0.00378 0.00578 Eigenvalues --- 0.00745 0.01019 0.01295 0.01423 0.01516 Eigenvalues --- 0.01811 0.01891 0.01914 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02164 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02213 0.02222 Eigenvalues --- 0.02244 0.02249 0.02257 0.02269 0.02332 Eigenvalues --- 0.02451 0.02495 0.02514 0.02805 0.04025 Eigenvalues --- 0.04868 0.05117 0.05263 0.05617 0.05667 Eigenvalues --- 0.05690 0.05804 0.06329 0.06642 0.06834 Eigenvalues --- 0.07904 0.08118 0.08437 0.09164 0.12668 Eigenvalues --- 0.14448 0.15259 0.15582 0.15953 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16014 Eigenvalues --- 0.16065 0.16096 0.16288 0.16465 0.17091 Eigenvalues --- 0.17409 0.19687 0.20624 0.21869 0.22178 Eigenvalues --- 0.22656 0.22761 0.23228 0.23903 0.24031 Eigenvalues --- 0.24536 0.24661 0.24898 0.24983 0.25003 Eigenvalues --- 0.25257 0.25617 0.25872 0.26502 0.27371 Eigenvalues --- 0.28123 0.28873 0.29938 0.31418 0.32077 Eigenvalues --- 0.32753 0.33686 0.34224 0.34411 0.34453 Eigenvalues --- 0.34464 0.34617 0.34888 0.35231 0.35342 Eigenvalues --- 0.35365 0.35422 0.35479 0.35525 0.35566 Eigenvalues --- 0.35740 0.35900 0.35951 0.36076 0.36531 Eigenvalues --- 0.36973 0.41253 0.41833 0.42346 0.42819 Eigenvalues --- 0.43528 0.44784 0.45079 0.45386 0.46192 Eigenvalues --- 0.46530 0.46681 0.47351 0.47483 0.47775 Eigenvalues --- 0.48849 0.49287 0.49613 0.49866 0.52267 Eigenvalues --- 0.52760 0.53860 0.55232 0.56682 0.60679 Eigenvalues --- 0.64044 0.66258 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.21759792D-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: 0.39462 0.60538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 0.00000 -0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 -0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 -0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 0.00000 -0.00000 2.64979 R50 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0.00000 1.85762 A18 1.92545 -0.00000 -0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 -0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 0.00000 1.88415 A21 1.91789 0.00000 -0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 -0.00000 -0.00000 0.00000 -0.00000 1.88297 A24 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 -0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 0.00000 -0.00000 0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 -0.00000 -0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 -0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 -0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12138 0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 -0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 -0.00000 0.00000 -0.00000 2.08186 A40 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A41 2.15559 -0.00000 -0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 0.00000 -0.00000 0.00000 0.00000 2.13202 A43 2.05654 0.00000 0.00000 -0.00000 0.00000 2.05654 A44 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A45 2.00190 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A46 2.07383 -0.00000 -0.00000 0.00000 -0.00000 2.07383 A47 2.20737 0.00000 0.00000 -0.00000 0.00000 2.20737 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11173 0.00000 0.00000 0.00000 0.00000 2.11173 A50 2.12265 -0.00000 -0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 -0.00000 -0.00000 0.00000 -0.00000 2.12271 A53 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A54 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A55 2.14108 -0.00000 -0.00000 0.00000 -0.00000 2.14107 A56 2.21474 0.00000 0.00000 -0.00000 0.00000 2.21474 A57 1.92171 0.00000 0.00000 -0.00000 0.00000 1.92171 A58 2.10959 -0.00000 -0.00000 -0.00000 -0.00000 2.10959 A59 2.25182 0.00000 0.00000 0.00000 0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A62 2.12864 -0.00000 -0.00000 -0.00000 -0.00000 2.12864 A63 2.12524 0.00000 0.00000 -0.00000 0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 0.00000 2.08185 A65 2.07609 -0.00000 -0.00000 0.00000 -0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 0.00000 0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A71 2.07593 -0.00000 -0.00000 -0.00000 -0.00000 2.07593 A72 2.10788 -0.00000 0.00000 0.00000 0.00000 2.10788 A73 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0.00000 -2.98597 D43 1.21636 -0.00000 0.00000 -0.00000 0.00000 1.21636 D44 -0.89328 0.00000 0.00000 0.00000 0.00000 -0.89328 D45 -0.88319 0.00000 0.00000 0.00000 0.00000 -0.88319 D46 -2.96405 -0.00000 0.00000 -0.00000 0.00000 -2.96405 D47 1.20950 -0.00000 0.00000 -0.00000 0.00000 1.20950 D48 -3.05105 -0.00000 -0.00000 0.00000 -0.00000 -3.05105 D49 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D50 1.16226 -0.00000 0.00000 0.00000 0.00000 1.16226 D51 -1.98872 -0.00000 0.00000 0.00000 0.00000 -1.98872 D52 -0.94911 0.00000 -0.00000 0.00000 -0.00000 -0.94911 D53 2.18309 0.00000 0.00000 0.00000 0.00000 2.18309 D54 1.11616 -0.00000 -0.00000 0.00000 0.00000 1.11616 D55 -0.98184 -0.00000 -0.00000 0.00000 0.00000 -0.98184 D56 -3.07523 -0.00000 -0.00000 0.00000 0.00000 -3.07523 D57 -1.05121 0.00000 -0.00000 0.00000 0.00000 -1.05121 D58 3.13397 0.00000 -0.00000 0.00000 -0.00000 3.13397 D59 1.04058 0.00000 -0.00000 0.00000 0.00000 1.04058 D60 -3.12094 -0.00000 -0.00000 0.00000 0.00000 -3.12094 D61 1.06424 -0.00000 -0.00000 0.00000 0.00000 1.06424 D62 -1.02915 -0.00000 -0.00000 0.00000 0.00000 -1.02915 D63 1.88277 -0.00000 -0.00001 0.00000 -0.00001 1.88276 D64 -1.24488 -0.00000 -0.00001 0.00000 -0.00001 -1.24488 D65 -2.23599 -0.00000 -0.00001 0.00000 -0.00001 -2.23599 D66 0.91955 -0.00000 -0.00001 0.00000 -0.00001 0.91954 D67 -0.15137 -0.00000 -0.00001 0.00000 -0.00001 -0.15137 D68 3.00417 -0.00000 -0.00001 0.00000 -0.00001 3.00417 D69 -0.00542 -0.00000 0.00000 -0.00000 0.00000 -0.00542 D70 3.12792 0.00000 0.00000 -0.00000 0.00000 3.12792 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D73 -3.13024 0.00000 -0.00000 0.00000 -0.00000 -3.13024 D74 0.01816 -0.00000 -0.00000 0.00000 -0.00000 0.01816 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13226 -0.00000 0.00000 0.00000 0.00000 -3.13226 D77 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D78 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D80 -3.13599 -0.00000 -0.00000 0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D84 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D85 0.00329 0.00000 0.00000 -0.00000 0.00000 0.00329 D86 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D87 3.12968 0.00000 0.00000 -0.00000 0.00000 3.12968 D88 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00077 D89 -2.96253 -0.00000 -0.00003 -0.00000 -0.00003 -2.96255 D90 0.18148 -0.00000 -0.00003 -0.00000 -0.00003 0.18145 D91 0.19484 -0.00000 -0.00003 -0.00000 -0.00003 0.19481 D92 -2.94434 -0.00000 -0.00003 -0.00000 -0.00003 -2.94437 D93 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 -0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 -0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D102 0.02424 -0.00000 -0.00000 -0.00000 -0.00000 0.02424 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 -0.00000 -0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D106 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 -0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 -0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 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=-1.325485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625175 2 9 0 -3.559696 -0.992425 1.760090 3 9 0 -6.957357 -0.900079 -1.465841 4 8 0 -0.770165 0.263994 -1.213834 5 7 0 -2.124555 1.985148 0.756963 6 7 0 1.552755 -1.074005 0.258685 7 7 0 -1.844975 2.693608 -0.358468 8 7 0 -3.712055 3.486063 0.628944 9 7 0 8.602595 0.953140 -1.736083 10 6 0 -1.495268 -0.220712 -0.108244 11 6 0 -0.875458 -1.589149 0.299736 12 6 0 -1.368585 0.791864 1.058041 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802950 -2.541046 -0.895486 15 6 0 0.485723 -1.415526 0.911822 16 6 0 -3.933510 -0.789586 0.474205 17 6 0 -3.419596 -0.220222 -1.772638 18 6 0 2.651072 -0.970530 1.080287 19 6 0 -5.275007 -0.957513 0.170314 20 6 0 -4.755525 -0.378302 -2.129776 21 6 0 -3.245025 2.459668 1.321372 22 6 0 2.405817 -1.244610 2.403390 23 6 0 -5.663422 -0.744453 -1.145943 24 6 0 3.937304 -0.573022 0.495448 25 6 0 -2.825487 3.582295 -0.389075 26 6 0 5.135060 -0.651170 1.222387 27 6 0 3.973701 -0.098926 -0.824893 28 6 0 6.336396 -0.258335 0.654174 29 6 0 5.169957 0.295099 -1.404342 30 6 0 6.359049 0.218722 -0.665142 31 6 0 7.595660 0.623380 -1.255842 32 1 0 -1.536792 -2.013755 1.062278 33 1 0 -0.316015 1.058769 1.178593 34 1 0 -1.745613 0.384608 1.994852 35 1 0 -0.130033 -2.139142 -1.654287 36 1 0 -1.793306 -2.675586 -1.338458 37 1 0 -0.428777 -3.517760 -0.577799 38 1 0 -0.977622 1.215322 -1.288382 39 1 0 -2.687368 0.059908 -2.521816 40 1 0 -5.989043 -1.241736 0.934546 41 1 0 -5.094196 -0.222231 -3.148239 42 1 0 -3.669177 2.037178 2.221199 43 1 0 3.088556 -1.220884 3.241340 44 1 0 -2.892452 4.325222 -1.171658 45 1 0 5.134690 -1.033691 2.238188 46 1 0 3.046439 -0.042747 -1.385113 47 1 0 7.259818 -0.322968 1.220668 48 1 0 5.191914 0.663902 -2.424880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266649 6.300787 0.000000 5 N 4.998657 3.454249 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058515 4.809294 7 N 5.875049 4.584255 6.346441 2.791038 1.350654 8 N 7.092625 4.621640 5.844514 4.736273 2.188445 9 N 9.346787 12.803506 15.672254 9.412560 11.061287 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594703 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129160 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247900 9.940304 4.300222 5.625583 19 C 6.547653 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880419 3.494057 5.730433 4.168116 1.341335 22 C 1.713245 6.005396 10.136995 5.044508 5.802269 23 C 7.499472 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614475 11.074623 5.077648 6.584737 25 C 7.019098 5.107450 6.190594 3.989449 2.087005 26 C 4.705459 8.718048 12.390120 6.453246 7.737494 27 C 4.965801 8.014521 10.979103 4.773599 6.635839 28 C 6.079603 9.984717 13.477024 7.366512 8.753941 29 C 6.284878 9.374337 12.186221 5.943258 7.793421 30 C 6.760910 10.282515 13.387289 7.150441 8.781468 31 C 8.185866 11.668275 14.634047 8.373646 10.019400 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250921 3.881623 7.411986 2.561568 2.075275 34 H 3.284148 2.289591 6.386634 3.355848 2.058567 35 H 4.397639 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943877 5.462241 3.115041 5.120836 37 H 3.893227 4.652494 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345364 0.976535 2.468101 39 H 6.423642 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379767 42 H 5.772672 3.066447 5.747510 4.831967 2.128979 43 H 2.450476 6.815097 11.098686 6.078089 6.605096 44 H 7.962770 6.108824 6.626747 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961879 8.000253 46 H 4.889544 7.378022 10.040790 3.832739 5.953152 47 H 6.784793 10.853618 14.480278 8.411418 9.675168 48 H 7.108406 9.841141 12.287008 6.096962 8.087059 6 7 8 9 10 6 N 0.000000 7 N 5.110807 0.000000 8 N 6.974922 2.255872 0.000000 9 N 7.601885 10.680766 12.792953 0.000000 10 C 3.186407 2.945874 4.381527 10.295369 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557340 2.418693 3.596482 10.356523 1.549703 13 C 4.628483 3.311735 4.122443 11.724150 1.531746 14 C 3.005606 5.364309 6.863879 10.068775 2.546174 15 C 1.296835 4.891909 6.459639 8.860337 2.528328 16 C 5.497858 4.145837 4.284176 12.848205 2.570581 17 C 5.438703 3.601350 4.426023 12.079370 2.544257 18 C 1.375514 5.975815 7.781666 6.859524 4.378010 19 C 6.829327 5.037402 4.732709 14.137636 3.860945 20 C 6.781087 4.587534 4.861346 13.430082 3.839362 21 C 6.052672 2.199257 1.323277 12.328169 3.505694 22 C 2.314428 6.419240 7.934500 7.769517 4.751330 23 C 7.358994 5.198166 4.985511 14.378780 4.327197 24 C 2.448084 6.695879 8.660640 5.392016 5.477354 25 C 6.424152 1.323671 1.353376 11.803726 4.038715 26 C 3.733687 7.899843 9.784698 4.832200 6.776217 27 C 2.825934 6.470918 8.604455 4.833608 5.517068 28 C 4.868773 8.756383 10.723457 3.509510 7.868777 29 C 4.210019 7.487053 9.654359 3.510851 6.809637 30 C 5.062120 8.574678 10.666645 2.592255 7.886287 31 C 6.456904 9.706529 11.815743 1.163311 9.201871 32 H 3.327791 4.926740 5.930223 10.928882 2.141693 33 H 2.981150 2.715322 4.210340 9.383395 2.164176 34 H 4.002632 3.298404 3.918115 11.014923 2.202748 35 H 2.761476 5.289201 7.048898 9.264323 2.816822 36 H 4.038818 5.458141 6.746717 11.018190 2.762002 37 H 3.255475 6.374545 7.828773 10.143779 3.496915 38 H 3.746630 1.949967 4.038506 9.594255 1.929475 39 H 5.195728 3.510852 4.766111 11.352467 2.706507 40 H 7.573878 5.859361 5.256439 14.995520 4.724819 41 H 7.517620 5.180963 5.470728 13.819470 4.711035 42 H 6.387448 3.226964 2.153227 12.939536 3.905157 43 H 3.358048 7.254074 8.673423 7.739880 5.764677 44 H 7.138445 2.102534 2.148978 11.992731 4.873242 45 H 4.092715 8.327730 10.063933 5.636372 7.079761 46 H 2.448807 5.698031 7.885820 5.655603 4.721140 47 H 5.836097 9.720630 11.629310 3.489109 8.855958 48 H 4.844101 7.609702 9.827059 3.491539 7.132162 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389097 5.857278 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394751 22 C 3.912906 4.494808 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507439 6.977039 5.317691 3.577232 25 C 5.569642 3.464566 4.004484 6.468572 6.134710 26 C 6.152838 6.663840 8.283708 6.581564 4.721972 27 C 5.196143 5.734019 6.961832 5.365197 4.112858 28 C 7.342175 7.786705 9.376389 7.653920 5.969576 29 C 6.557539 7.004473 8.226420 6.631612 5.498445 30 C 7.519141 7.938147 9.354425 7.678777 6.297105 31 C 8.892409 9.259597 10.647782 8.982210 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416168 2.706048 3.780896 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558671 43 H 4.949956 5.355750 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339401 6.856966 8.567336 6.880959 4.849529 46 H 4.539972 5.114490 6.099369 4.615087 3.703740 47 H 8.284567 8.701646 10.369799 8.625903 6.868582 48 H 7.022305 7.428813 8.464747 6.967721 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096973 6.825565 4.137981 4.716578 22 C 6.641977 7.240442 1.373270 8.004005 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591984 4.089786 7.271860 5.188731 4.737237 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042925 7.454782 2.477650 9.341638 8.830638 28 C 10.285212 10.053370 3.777619 11.642493 11.436586 29 C 9.358343 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743563 11.059593 5.696226 13.045581 12.422516 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690807 4.193668 5.162766 35 H 4.562698 3.810182 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165382 3.831245 37 H 4.564296 4.609381 4.327021 5.531770 5.566469 38 H 3.982918 2.873765 4.853449 5.031552 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594440 7.091793 3.969004 5.093690 43 H 7.559925 8.276312 2.219058 8.913459 9.544026 44 H 5.473018 4.615206 7.990426 5.948508 5.148997 45 H 9.241400 9.482840 2.741000 10.613373 10.831666 46 H 7.261853 6.480067 2.663699 8.514846 7.844601 47 H 11.227890 11.091452 4.656133 12.594749 12.473853 48 H 9.684558 8.681313 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711972 8.829526 0.000000 24 C 7.839975 2.537070 9.741535 0.000000 25 C 2.088525 7.646137 5.229481 7.986513 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159113 27 C 7.953795 3.767315 9.664053 1.403350 7.744048 28 C 9.981800 4.413836 12.143820 2.424843 9.988940 29 C 9.106415 4.950757 10.886209 2.425339 8.704226 30 C 10.060134 5.213949 12.070571 2.799763 9.784965 31 C 11.293114 6.619202 13.329902 4.228706 10.867694 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606534 3.888858 34 H 2.647203 4.478351 5.146708 5.954899 4.132124 35 H 6.301331 4.867798 5.729046 4.859765 6.449890 36 H 5.962635 5.803598 4.329450 6.373687 6.413096 37 H 6.875155 4.699960 5.951095 5.374571 7.496041 38 H 3.674279 5.579256 5.081115 5.526004 3.134633 39 H 4.565077 7.204162 3.375933 7.306899 4.120057 40 H 4.623814 8.522393 2.163736 9.958531 5.918727 41 H 5.530772 9.387014 2.146142 9.745127 5.218663 42 H 1.080783 6.907161 4.801263 8.224957 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439571 44 H 3.133656 8.477951 5.777590 8.568407 1.081138 45 H 9.124896 2.741993 11.319683 2.164045 9.569444 46 H 7.291752 4.025869 8.741354 2.147403 6.972269 47 H 10.867609 5.080313 13.144909 3.409922 10.934154 48 H 9.404313 5.892108 11.020774 3.410621 8.771558 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509695 8.385239 33 H 5.713146 4.874001 6.801791 6.111517 6.975781 34 H 7.000943 6.394945 8.217644 7.706338 8.531625 35 H 6.181465 4.657360 7.119068 5.837627 6.974676 36 H 7.658880 6.337294 8.712390 7.570756 8.677053 37 H 6.512626 5.579543 7.609808 6.823994 7.748774 38 H 6.866778 5.143702 7.709738 6.217153 7.430234 39 H 8.701441 6.875654 9.571652 7.939875 9.236348 40 H 11.143486 10.181252 12.367786 11.504587 12.536638 41 H 11.132117 9.361618 12.046497 10.424089 11.727618 42 H 9.259558 8.500306 10.384432 9.711317 10.592594 43 H 2.930687 4.310049 4.262440 5.311572 5.294260 44 H 9.743556 8.175413 10.464908 9.016566 10.134602 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289188 3.308206 0.000000 34 H 9.893604 2.581753 1.778910 0.000000 35 H 8.214414 3.061767 4.276263 4.721824 0.000000 36 H 9.952019 2.503468 4.739550 4.525264 1.775950 37 H 9.055405 2.485877 4.903290 4.856034 1.774447 38 H 8.593755 4.033015 2.558945 3.472682 3.479183 39 H 10.375975 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666469 6.468028 41 H 12.858019 5.795958 6.572172 6.167061 5.527147 42 H 11.873718 4.722311 3.645271 2.546039 6.707203 43 H 6.628721 5.174051 4.587248 5.244094 5.930402 44 H 11.122554 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844850 5.933912 7.029179 6.640081 46 H 4.599549 5.557032 4.369442 5.879673 3.815402 47 H 2.672353 8.959029 7.700923 9.066301 8.134724 48 H 2.673254 8.037761 6.593802 8.230511 6.064155 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656194 2.404074 0.000000 40 H 4.982638 6.195485 6.007734 4.953965 0.000000 41 H 4.493343 6.263690 4.740443 2.502964 4.302240 42 H 6.196789 7.013695 4.498563 5.231609 4.217645 43 H 6.850057 5.677420 6.556469 8.259279 9.366137 44 H 7.088530 8.242253 3.653995 4.478604 6.709396 45 H 7.967769 6.712119 7.406423 9.221615 11.201794 46 H 5.509732 4.980421 4.217245 5.846296 9.405228 47 H 9.697576 8.517962 8.747404 10.634815 13.283761 48 H 7.818298 7.245010 6.297528 7.902992 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429835 7.571169 0.000000 44 H 5.425300 4.165325 9.273958 0.000000 45 H 11.588881 9.324086 2.286486 10.236210 0.000000 46 H 8.331312 7.901333 4.774290 7.375306 4.297798 47 H 13.104165 11.225608 4.721101 11.419171 2.461025 48 H 10.349518 10.099052 6.331080 8.962856 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642227352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099180844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3346 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2812 2469. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000790 -0.000001309 -0.000001028 2 9 0.000000537 -0.000000755 0.000000655 3 9 -0.000000471 0.000000914 0.000001786 4 8 -0.000000375 0.000000632 0.000000406 5 7 0.000000439 -0.000000236 0.000001423 6 7 0.000000115 -0.000000174 -0.000000974 7 7 -0.000000185 0.000000190 0.000002103 8 7 0.000000174 -0.000000026 0.000002839 9 7 -0.000000442 0.000000585 -0.000002263 10 6 -0.000000023 0.000000119 0.000000393 11 6 0.000000073 -0.000000135 -0.000000464 12 6 0.000000331 -0.000000413 0.000000863 13 6 -0.000000139 0.000000289 0.000000756 14 6 -0.000000353 0.000000439 -0.000000950 15 6 0.000000185 -0.000000492 -0.000000790 16 6 0.000000138 -0.000000129 0.000000911 17 6 -0.000000561 0.000000953 0.000000981 18 6 0.000000389 -0.000000616 -0.000001241 19 6 0.000000022 0.000000069 0.000001206 20 6 -0.000000689 0.000001163 0.000001348 21 6 0.000000609 -0.000000722 0.000002317 22 6 0.000000742 -0.000001237 -0.000001423 23 6 -0.000000366 0.000000722 0.000001446 24 6 0.000000109 -0.000000380 -0.000001518 25 6 0.000000206 0.000000148 0.000002573 26 6 0.000000343 -0.000000766 -0.000001956 27 6 -0.000000220 0.000000256 -0.000001224 28 6 0.000000225 -0.000000522 -0.000002145 29 6 -0.000000424 0.000000510 -0.000001449 30 6 -0.000000138 0.000000124 -0.000001893 31 6 -0.000000536 0.000000300 -0.000001992 32 1 0.000000283 -0.000000482 -0.000000468 33 1 0.000000395 -0.000000596 0.000000636 34 1 0.000000656 -0.000000932 0.000000766 35 1 -0.000000575 0.000000796 -0.000000980 36 1 -0.000000502 0.000000689 -0.000000714 37 1 -0.000000281 0.000000275 -0.000001549 38 1 -0.000000355 0.000000612 0.000000916 39 1 -0.000000786 0.000001292 0.000000900 40 1 0.000000266 -0.000000280 0.000001315 41 1 -0.000000984 0.000001670 0.000001531 42 1 0.000000731 -0.000000993 0.000002231 43 1 0.000000983 -0.000001685 -0.000001549 44 1 -0.000000253 0.000000666 0.000003041 45 1 0.000000695 -0.000001270 -0.000002097 46 1 -0.000000418 0.000000575 -0.000000961 47 1 0.000000372 -0.000000843 -0.000002435 48 1 -0.000000734 0.000001007 -0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000001025 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 0.000000030 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 17 18 54 DE= 4.96D-11 DEPred=-1.33D-11 R=-3.74D+00 Trust test=-3.74D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00272 0.00348 0.00383 0.00573 Eigenvalues --- 0.00749 0.01014 0.01239 0.01422 0.01516 Eigenvalues --- 0.01811 0.01893 0.01908 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02214 0.02222 Eigenvalues --- 0.02244 0.02247 0.02258 0.02269 0.02324 Eigenvalues --- 0.02451 0.02499 0.02513 0.02802 0.04022 Eigenvalues --- 0.04867 0.05103 0.05259 0.05605 0.05666 Eigenvalues --- 0.05690 0.05791 0.06283 0.06619 0.06833 Eigenvalues --- 0.07885 0.08086 0.08414 0.09161 0.12664 Eigenvalues --- 0.14348 0.15174 0.15609 0.15948 0.15995 Eigenvalues --- 0.16000 0.16004 0.16004 0.16008 0.16014 Eigenvalues --- 0.16063 0.16096 0.16285 0.16462 0.17095 Eigenvalues --- 0.17349 0.19682 0.20684 0.21781 0.22166 Eigenvalues --- 0.22630 0.22739 0.23215 0.23900 0.24007 Eigenvalues --- 0.24508 0.24660 0.24897 0.24984 0.25004 Eigenvalues --- 0.25258 0.25624 0.25870 0.26478 0.27364 Eigenvalues --- 0.28135 0.28866 0.29937 0.31420 0.32054 Eigenvalues --- 0.32744 0.33660 0.34224 0.34398 0.34451 Eigenvalues --- 0.34459 0.34617 0.34889 0.35215 0.35342 Eigenvalues --- 0.35366 0.35414 0.35474 0.35524 0.35563 Eigenvalues --- 0.35769 0.35899 0.35952 0.36071 0.36512 Eigenvalues --- 0.36986 0.41177 0.41821 0.42338 0.42805 Eigenvalues --- 0.43653 0.44739 0.45083 0.45367 0.46135 Eigenvalues --- 0.46528 0.46577 0.47281 0.47481 0.47739 Eigenvalues --- 0.48822 0.49253 0.49587 0.49882 0.52286 Eigenvalues --- 0.52726 0.53834 0.55188 0.56702 0.60638 Eigenvalues --- 0.63940 0.66231 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.02721318D-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= 1.58791858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 -0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 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0.00000 2.10959 A59 2.25182 -0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07593 -0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 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0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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 0.000022 0.000004 NO Predicted change in Energy=-4.657108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625178 2 9 0 -3.559695 -0.992417 1.760095 3 9 0 -6.957360 -0.900081 -1.465832 4 8 0 -0.770165 0.263983 -1.213839 5 7 0 -2.124549 1.985150 0.756951 6 7 0 1.552753 -1.074006 0.258688 7 7 0 -1.844965 2.693605 -0.358482 8 7 0 -3.712044 3.486069 0.628924 9 7 0 8.602588 0.953161 -1.736076 10 6 0 -1.495268 -0.220716 -0.108245 11 6 0 -0.875460 -1.589152 0.299741 12 6 0 -1.368582 0.791865 1.058035 13 6 0 -2.971496 -0.418796 -0.465680 14 6 0 -0.802954 -2.541055 -0.895477 15 6 0 0.485722 -1.415528 0.911825 16 6 0 -3.933510 -0.789584 0.474209 17 6 0 -3.419597 -0.220231 -1.772637 18 6 0 2.651071 -0.970532 1.080289 19 6 0 -5.275007 -0.957510 0.170320 20 6 0 -4.755528 -0.378311 -2.129772 21 6 0 -3.245017 2.459676 1.321357 22 6 0 2.405818 -1.244614 2.403391 23 6 0 -5.663424 -0.744456 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825475 3.582294 -0.389095 26 6 0 5.135064 -0.651207 1.222375 27 6 0 3.973692 -0.098885 -0.824877 28 6 0 6.336399 -0.258367 0.654164 29 6 0 5.169947 0.295145 -1.404325 30 6 0 6.359044 0.218733 -0.665137 31 6 0 7.595654 0.623396 -1.255836 32 1 0 -1.536794 -2.013754 1.062285 33 1 0 -0.316011 1.058768 1.178586 34 1 0 -1.745611 0.384615 1.994848 35 1 0 -0.130036 -2.139154 -1.654280 36 1 0 -1.793310 -2.675595 -1.338448 37 1 0 -0.428782 -3.517768 -0.577786 38 1 0 -0.977619 1.215312 -1.288390 39 1 0 -2.687370 0.059894 -2.521817 40 1 0 -5.989042 -1.241728 0.934555 41 1 0 -5.094199 -0.222244 -3.148236 42 1 0 -3.669171 2.037190 2.221186 43 1 0 3.088558 -1.220886 3.241341 44 1 0 -2.892437 4.325218 -1.171681 45 1 0 5.134698 -1.033762 2.238163 46 1 0 3.046425 -0.042679 -1.385087 47 1 0 7.259825 -0.323028 1.220647 48 1 0 5.191898 0.663981 -2.424851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998664 3.454251 6.051561 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809288 7 N 5.875054 4.584258 6.346446 2.791037 1.350654 8 N 7.092633 4.621644 5.844518 4.736271 2.188445 9 N 9.346786 12.803500 15.672253 9.412556 11.061268 10 C 3.817815 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594709 2.911619 6.361369 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129160 6.394905 2.823237 4.996365 15 C 1.750012 4.154995 7.830607 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229944 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300223 5.625580 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139395 4.565213 21 C 5.880427 3.494060 5.730434 4.168114 1.341335 22 C 1.713245 6.005395 10.136996 5.044511 5.802272 23 C 7.499473 3.596134 1.341947 4.996553 4.857506 24 C 3.976783 7.614472 11.074622 5.077647 6.584729 25 C 7.019104 5.107453 6.190599 3.989447 2.087004 26 C 4.705459 8.718050 12.390121 6.453251 7.737504 27 C 4.965800 8.014511 10.979099 4.773588 6.635806 28 C 6.079603 9.984717 13.477025 7.366515 8.753946 29 C 6.284876 9.374327 12.186218 5.943247 7.793388 30 C 6.760909 10.282510 13.387287 7.150437 8.781453 31 C 8.185865 11.668269 14.634045 8.373642 10.019382 32 H 2.798471 2.371117 6.083927 3.310068 4.053384 33 H 3.250928 3.881623 7.411986 2.561569 2.075275 34 H 3.284155 2.289591 6.386633 3.355849 2.058567 35 H 4.397636 4.973482 6.941410 2.525633 5.177065 36 H 4.823169 3.943878 5.462242 3.115039 5.120836 37 H 3.893222 4.652494 7.089657 3.850032 5.910944 38 H 5.149723 4.564476 6.345366 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037718 41 H 8.341818 5.199959 2.600252 4.761888 5.379767 42 H 5.772681 3.066449 5.747508 4.831966 2.128979 43 H 2.450477 6.815097 11.098687 6.078093 6.605100 44 H 7.962776 6.108828 6.626754 4.582515 3.128129 45 H 4.438877 8.707625 12.647344 6.961887 8.000280 46 H 4.889542 7.378007 10.040785 3.832718 5.953099 47 H 6.784794 10.853621 14.480280 8.411424 9.675183 48 H 7.108404 9.841128 12.287004 6.096946 8.087011 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601885 10.680743 12.792928 0.000000 10 C 3.186404 2.945874 4.381527 10.295363 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557335 2.418692 3.596482 10.356510 1.549703 13 C 4.628481 3.311737 4.122444 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068782 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497856 4.145840 4.284179 12.848201 2.570581 17 C 5.438702 3.601352 4.426024 12.079368 2.544257 18 C 1.375514 5.975810 7.781662 6.859523 4.378009 19 C 6.829326 5.037406 4.732713 14.137633 3.860945 20 C 6.781087 4.587538 4.861347 13.430081 3.839362 21 C 6.052667 2.199257 1.323277 12.328148 3.505694 22 C 2.314428 6.419242 7.934503 7.769515 4.751331 23 C 7.358993 5.198170 4.985515 14.378778 4.327197 24 C 2.448084 6.695869 8.660631 5.392015 5.477352 25 C 6.424145 1.323671 1.353376 11.803699 4.038715 26 C 3.733685 7.899853 9.784710 4.832199 6.776220 27 C 2.825937 6.470880 8.604416 4.833608 5.517057 28 C 4.868771 8.756386 10.723463 3.509510 7.868779 29 C 4.210021 7.487014 9.654318 3.510850 6.809627 30 C 5.062120 8.574660 10.666626 2.592255 7.886283 31 C 6.456904 9.706508 11.815721 1.163311 9.201866 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981144 2.715321 4.210339 9.383380 2.164176 34 H 4.002628 3.298404 3.918115 11.014911 2.202748 35 H 2.761478 5.289200 7.048897 9.264330 2.816822 36 H 4.038820 5.458141 6.746718 11.018197 2.762002 37 H 3.255479 6.374545 7.828774 10.143790 3.496915 38 H 3.746626 1.949966 4.038504 9.594244 1.929476 39 H 5.195727 3.510854 4.766110 11.352465 2.706507 40 H 7.573877 5.859366 5.256443 14.995515 4.724819 41 H 7.517619 5.180967 5.470729 13.819470 4.711035 42 H 6.387444 3.226964 2.153227 12.939518 3.905157 43 H 3.358048 7.254076 8.673427 7.739876 5.764679 44 H 7.138437 2.102535 2.148978 11.992702 4.873243 45 H 4.092710 8.327757 10.063964 5.636373 7.079768 46 H 2.448813 5.697970 7.885760 5.655602 4.721122 47 H 5.836095 9.720644 11.629328 3.489109 8.855962 48 H 4.844105 7.609645 9.826999 3.491538 7.132148 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862386 5.826286 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394751 22 C 3.912906 4.494811 6.150532 4.781161 2.437364 23 C 5.072287 5.065909 2.795582 5.187935 6.518951 24 C 4.922753 5.507434 6.977037 5.317693 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152836 6.663848 8.283710 6.581556 4.721970 27 C 5.196146 5.733994 6.961824 5.365214 4.112860 28 C 7.342173 7.786709 9.376390 7.653914 5.969575 29 C 6.557542 7.004449 8.226412 6.631628 5.498446 30 C 7.519141 7.938136 9.354422 7.678782 6.297105 31 C 8.892410 9.259585 10.647778 8.982217 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902580 40 H 5.164535 5.049693 3.426873 5.650910 6.477137 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558672 43 H 4.949956 5.355753 7.149098 5.830949 3.498468 44 H 6.419739 4.447285 4.796912 7.182474 6.979193 45 H 6.339395 6.856987 8.567341 6.880940 4.849525 46 H 4.539978 5.114449 6.099356 4.615118 3.703744 47 H 8.284564 8.701657 10.369802 8.625893 6.868580 48 H 7.022310 7.428778 8.464736 6.967746 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825562 4.137983 4.716577 22 C 6.641978 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082675 25 C 4.591988 4.089789 7.271855 5.188736 4.737241 26 C 9.100435 9.074032 2.508461 10.467579 10.446777 27 C 8.042917 7.454777 2.477650 9.341632 8.830634 28 C 10.285212 10.053371 3.777618 11.642493 11.436587 29 C 9.358335 8.612870 3.757656 10.636997 9.974711 30 C 10.404397 9.850943 4.267309 11.723169 11.226545 31 C 11.743559 11.059591 5.696225 13.045578 12.422515 32 H 2.754754 3.846875 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596012 5.447349 5.720116 34 H 2.911698 4.166775 4.690806 4.193666 5.162765 35 H 4.562699 3.810183 4.071621 5.585354 4.972106 36 H 3.379825 2.976935 5.339480 4.165383 3.831246 37 H 4.564296 4.609381 4.327022 5.531770 5.566470 38 H 3.982919 2.873767 4.853447 5.031554 4.185708 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594438 7.091792 3.969004 5.093687 43 H 7.559925 8.276313 2.219058 8.913459 9.544028 44 H 5.473023 4.615209 7.990421 5.948515 5.149003 45 H 9.241404 9.482843 2.740998 10.613376 10.831668 46 H 7.261841 6.480059 2.663699 8.514836 7.844595 47 H 11.227893 11.091455 4.656133 12.594752 12.473855 48 H 9.684547 8.681306 4.627465 10.905056 10.006234 21 22 23 24 25 21 C 0.000000 22 C 6.842843 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839967 2.537070 9.741534 0.000000 25 C 2.088525 7.646140 5.229486 7.986503 0.000000 26 C 8.939415 3.032444 11.055538 1.403270 9.159123 27 C 7.953761 3.767312 9.664049 1.403350 7.744008 28 C 9.981805 4.413836 12.143821 2.424843 9.988944 29 C 9.106380 4.950754 10.886205 2.425339 8.704183 30 C 10.060118 5.213947 12.070569 2.799762 9.784944 31 C 11.293095 6.619200 13.329900 4.228706 10.867670 32 H 4.795489 4.234894 4.849374 5.688826 5.923087 33 H 3.249923 3.770156 6.103265 4.606527 3.888858 34 H 2.647204 4.478354 5.146706 5.954894 4.132124 35 H 6.301330 4.867796 5.729047 4.859768 6.449888 36 H 5.962635 5.803597 4.329451 6.373689 6.413097 37 H 6.875155 4.699957 5.951095 5.374575 7.496041 38 H 3.674278 5.579258 5.081117 5.525999 3.134631 39 H 4.565075 7.204164 3.375933 7.306898 4.120058 40 H 4.623816 8.522392 2.163736 9.958529 5.918733 41 H 5.530771 9.387015 2.146142 9.745127 5.218666 42 H 1.080783 6.907165 4.801261 8.224950 3.148450 43 H 7.572783 1.081137 9.801651 2.946186 8.439573 44 H 3.133656 8.477952 5.777597 8.568396 1.081138 45 H 9.124926 2.741997 11.319685 2.164045 9.569473 46 H 7.291698 4.025865 8.741347 2.147403 6.972205 47 H 10.867626 5.080314 13.144911 3.409922 10.934171 48 H 9.404262 5.892104 11.020768 3.410621 8.771495 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811450 6.131359 8.076826 7.509697 8.385240 33 H 5.713156 4.873969 6.801796 6.111488 6.975768 34 H 7.000952 6.394923 8.217648 7.706317 8.531616 35 H 6.181456 4.657379 7.119062 5.837645 6.974682 36 H 7.658872 6.337309 8.712385 7.570771 8.677059 37 H 6.512613 5.579569 7.609801 6.824019 7.748783 38 H 6.866784 5.143679 7.709740 6.217130 7.430225 39 H 8.701443 6.875650 9.571653 7.939872 9.236347 40 H 11.143487 10.181246 12.367786 11.504581 12.536634 41 H 11.132119 9.361616 12.046498 10.424088 11.727618 42 H 9.259571 8.500275 10.384439 9.711285 10.592580 43 H 2.930690 4.310043 4.262441 5.311566 5.294257 44 H 9.743566 8.175371 10.464911 9.016520 10.134580 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289174 3.308206 0.000000 34 H 9.893594 2.581753 1.778910 0.000000 35 H 8.214421 3.061767 4.276262 4.721824 0.000000 36 H 9.952025 2.503468 4.739550 4.525265 1.775950 37 H 9.055416 2.485877 4.903289 4.856035 1.774447 38 H 8.593744 4.033015 2.558944 3.472682 3.479183 39 H 10.375974 4.297631 4.507113 4.625215 3.482585 40 H 13.885981 4.520492 6.126591 4.666468 6.468029 41 H 12.858019 5.795957 6.572172 6.167060 5.527148 42 H 11.873701 4.722312 3.645272 2.546040 6.707203 43 H 6.628717 5.174051 4.587251 5.244098 5.930401 44 H 11.122528 6.856452 4.778223 5.183674 7.046408 45 H 4.583722 6.844844 5.933938 7.029200 6.640062 46 H 4.599548 5.557037 4.369391 5.879638 3.815439 47 H 2.672352 8.959026 7.700937 9.066313 8.134713 48 H 2.673253 8.037766 6.593760 8.230481 6.064183 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656194 2.404076 0.000000 40 H 4.982639 6.195485 6.007736 4.953965 0.000000 41 H 4.493343 6.263690 4.740446 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231607 4.217645 43 H 6.850056 5.677418 6.556471 8.259281 9.366137 44 H 7.088531 8.242253 3.653993 4.478605 6.709403 45 H 7.967751 6.712091 7.406438 9.221618 11.201797 46 H 5.509760 4.980466 4.217205 5.846288 9.405218 47 H 9.697566 8.517946 8.747413 10.634818 13.283763 48 H 7.818322 7.245047 6.297496 7.902986 11.829233 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429836 7.571174 0.000000 44 H 5.425305 4.165325 9.273960 0.000000 45 H 11.588882 9.324117 2.286498 10.236240 0.000000 46 H 8.331308 7.901284 4.774283 7.375239 4.297798 47 H 13.104167 11.225626 4.721104 11.419188 2.461025 48 H 10.349516 10.099005 6.331073 8.962788 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644060220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101013674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3616 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000811 -0.000001328 -0.000001030 2 9 0.000000538 -0.000000759 0.000000661 3 9 -0.000000465 0.000000914 0.000001790 4 8 -0.000000327 0.000000551 0.000000468 5 7 0.000000253 -0.000000340 0.000001789 6 7 -0.000000009 -0.000000191 -0.000001026 7 7 0.000000061 0.000000206 0.000001809 8 7 0.000000390 -0.000000393 0.000002950 9 7 -0.000000559 0.000000540 -0.000002198 10 6 -0.000000058 0.000000051 0.000000330 11 6 0.000000014 -0.000000082 -0.000000494 12 6 0.000000394 -0.000000547 0.000000841 13 6 -0.000000178 0.000000328 0.000000751 14 6 -0.000000344 0.000000437 -0.000000978 15 6 0.000000319 -0.000000453 -0.000000792 16 6 0.000000132 -0.000000113 0.000000847 17 6 -0.000000511 0.000000941 0.000001054 18 6 0.000000227 -0.000000653 -0.000001326 19 6 0.000000105 0.000000061 0.000001289 20 6 -0.000000649 0.000001180 0.000001320 21 6 0.000000412 -0.000000409 0.000002189 22 6 0.000000719 -0.000001261 -0.000001258 23 6 -0.000000445 0.000000712 0.000001427 24 6 0.000000181 -0.000000379 -0.000001470 25 6 -0.000000104 0.000000381 0.000002702 26 6 0.000000463 -0.000000753 -0.000001867 27 6 -0.000000230 0.000000287 -0.000001406 28 6 0.000000198 -0.000000501 -0.000002149 29 6 -0.000000352 0.000000492 -0.000001452 30 6 -0.000000189 0.000000118 -0.000001889 31 6 -0.000000373 0.000000354 -0.000002084 32 1 0.000000291 -0.000000483 -0.000000468 33 1 0.000000445 -0.000000570 0.000000640 34 1 0.000000651 -0.000000906 0.000000753 35 1 -0.000000585 0.000000785 -0.000000965 36 1 -0.000000483 0.000000691 -0.000000702 37 1 -0.000000284 0.000000284 -0.000001545 38 1 -0.000000400 0.000000666 0.000000904 39 1 -0.000000795 0.000001301 0.000000891 40 1 0.000000251 -0.000000282 0.000001302 41 1 -0.000000995 0.000001675 0.000001511 42 1 0.000000832 -0.000000956 0.000002104 43 1 0.000000998 -0.000001689 -0.000001511 44 1 -0.000000208 0.000000629 0.000003035 45 1 0.000000680 -0.000001235 -0.000002083 46 1 -0.000000447 0.000000543 -0.000000961 47 1 0.000000371 -0.000000823 -0.000002411 48 1 -0.000000746 0.000000979 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 RMS 0.000001024 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 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 16 17 18 55 DE= -4.18D-11 DEPred=-4.66D-12 R= 8.98D+00 Trust test= 8.98D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00255 0.00355 0.00376 0.00576 Eigenvalues --- 0.00744 0.01018 0.01290 0.01427 0.01516 Eigenvalues --- 0.01811 0.01891 0.01914 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02213 0.02222 Eigenvalues --- 0.02244 0.02248 0.02257 0.02269 0.02336 Eigenvalues --- 0.02455 0.02495 0.02514 0.02805 0.04023 Eigenvalues --- 0.04868 0.05109 0.05261 0.05616 0.05666 Eigenvalues --- 0.05690 0.05802 0.06327 0.06639 0.06840 Eigenvalues --- 0.07904 0.08110 0.08438 0.09164 0.12652 Eigenvalues --- 0.14424 0.15239 0.15568 0.15953 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16062 0.16095 0.16286 0.16465 0.17095 Eigenvalues --- 0.17416 0.19683 0.20627 0.21861 0.22170 Eigenvalues --- 0.22655 0.22758 0.23217 0.23911 0.24028 Eigenvalues --- 0.24523 0.24655 0.24901 0.24985 0.25013 Eigenvalues --- 0.25250 0.25621 0.25871 0.26513 0.27364 Eigenvalues --- 0.28153 0.28869 0.29945 0.31419 0.32070 Eigenvalues --- 0.32752 0.33684 0.34223 0.34387 0.34452 Eigenvalues --- 0.34461 0.34615 0.34888 0.35207 0.35342 Eigenvalues --- 0.35364 0.35424 0.35480 0.35523 0.35567 Eigenvalues --- 0.35748 0.35900 0.35951 0.36071 0.36517 Eigenvalues --- 0.36952 0.41230 0.41776 0.42344 0.42815 Eigenvalues --- 0.43576 0.44779 0.45063 0.45381 0.46144 Eigenvalues --- 0.46527 0.46704 0.47364 0.47487 0.47744 Eigenvalues --- 0.48860 0.49274 0.49644 0.49875 0.52357 Eigenvalues --- 0.52739 0.53844 0.55225 0.56702 0.60692 Eigenvalues --- 0.64016 0.66269 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.39636338D-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= 1.42651260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 0.00000 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-0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.373379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648142 2.625174 2 9 0 -3.559702 -0.992433 1.760081 3 9 0 -6.957347 -0.900083 -1.465866 4 8 0 -0.770162 0.264021 -1.213818 5 7 0 -2.124572 1.985147 0.756991 6 7 0 1.552760 -1.074001 0.258681 7 7 0 -1.844996 2.693620 -0.358432 8 7 0 -3.712094 3.486039 0.628977 9 7 0 8.602611 0.953085 -1.736102 10 6 0 -1.495268 -0.220700 -0.108237 11 6 0 -0.875454 -1.589139 0.299731 12 6 0 -1.368594 0.791865 1.058058 13 6 0 -2.971493 -0.418784 -0.465683 14 6 0 -0.802942 -2.541025 -0.895499 15 6 0 0.485727 -1.415516 0.911818 16 6 0 -3.933510 -0.789588 0.474195 17 6 0 -3.419588 -0.220207 -1.772640 18 6 0 2.651076 -0.970520 1.080285 19 6 0 -5.275005 -0.957520 0.170297 20 6 0 -4.755515 -0.378290 -2.129786 21 6 0 -3.245053 2.459645 1.321398 22 6 0 2.405817 -1.244589 2.403389 23 6 0 -5.663415 -0.744453 -1.145960 24 6 0 3.937311 -0.573022 0.495444 25 6 0 -2.825521 3.582293 -0.389038 26 6 0 5.135058 -0.651116 1.222403 27 6 0 3.973719 -0.098992 -0.824921 28 6 0 6.336396 -0.258295 0.654186 29 6 0 5.169978 0.295018 -1.404374 30 6 0 6.359060 0.218694 -0.665154 31 6 0 7.595674 0.623337 -1.255858 32 1 0 -1.536787 -2.013754 1.062269 33 1 0 -0.316025 1.058776 1.178612 34 1 0 -1.745617 0.384599 1.994867 35 1 0 -0.130026 -2.139112 -1.654296 36 1 0 -1.793297 -2.675565 -1.338472 37 1 0 -0.428765 -3.517741 -0.577820 38 1 0 -0.977630 1.215346 -1.288362 39 1 0 -2.687358 0.059932 -2.521814 40 1 0 -5.989044 -1.241751 0.934523 41 1 0 -5.094181 -0.222214 -3.148250 42 1 0 -3.669202 2.037140 2.221219 43 1 0 3.088553 -1.220861 3.241342 44 1 0 -2.892492 4.325226 -1.171614 45 1 0 5.134680 -1.033581 2.238225 46 1 0 3.046463 -0.042854 -1.385155 47 1 0 7.259811 -0.322885 1.220697 48 1 0 5.191943 0.663769 -2.424930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552167 4.266648 6.300787 0.000000 5 N 4.998637 3.454239 6.051558 2.946318 0.000000 6 N 2.562297 5.328989 8.684828 3.058517 4.809311 7 N 5.875031 4.584245 6.346435 2.791041 1.350654 8 N 7.092606 4.621617 5.844493 4.736271 2.188445 9 N 9.346788 12.803523 15.672255 9.412570 11.061335 10 C 3.817801 2.889303 5.669129 1.408205 2.451613 11 C 2.841049 3.113497 6.370365 2.395019 3.813778 12 C 3.594684 2.911617 6.361371 2.407938 1.444322 13 C 4.995604 2.372570 4.137517 2.423177 2.826852 14 C 3.952402 4.129161 6.394897 2.823240 4.996365 15 C 1.750012 4.155002 7.830607 2.986039 4.289771 16 C 5.229888 1.354394 3.594390 3.737145 3.324362 17 C 6.229935 3.618852 3.615534 2.750675 3.597177 18 C 2.537444 6.247909 9.940304 4.300218 5.625594 19 C 6.547653 2.338995 2.347467 4.868423 4.350715 20 C 7.388824 4.115605 2.358203 4.139395 4.565214 21 C 5.880399 3.494037 5.730422 4.168114 1.341335 22 C 1.713244 6.005400 10.136994 5.044495 5.802262 23 C 7.499471 3.596134 1.341947 4.996553 4.857504 24 C 3.976784 7.614487 11.074623 5.077649 6.584759 25 C 7.019079 5.107431 6.190577 3.989448 2.087005 26 C 4.705458 8.718052 12.390118 6.453238 7.737488 27 C 4.965804 8.014543 10.979106 4.773618 6.635905 28 C 6.079603 9.984724 13.477022 7.366507 8.753947 29 C 6.284880 9.374359 12.186224 5.943276 7.793490 30 C 6.760912 10.282530 13.387289 7.150447 8.781507 31 C 8.185867 11.668291 14.634047 8.373655 10.019445 32 H 2.798474 2.371122 6.083929 3.310067 4.053380 33 H 3.250902 3.881624 7.411987 2.561562 2.075275 34 H 3.284126 2.289595 6.386643 3.355847 2.058567 35 H 4.397645 4.973482 6.941399 2.525637 5.177068 36 H 4.823178 3.943875 5.462232 3.115045 5.120834 37 H 3.893242 4.652496 7.089650 3.850034 5.910943 38 H 5.149705 4.564470 6.345358 0.976535 2.468104 39 H 6.423634 4.494784 4.502162 2.329838 3.843662 40 H 6.965191 2.577869 2.610788 5.841185 5.037711 41 H 8.341811 5.199959 2.600252 4.761889 5.379770 42 H 5.772651 3.066423 5.747501 4.831963 2.128978 43 H 2.450475 6.815101 11.098685 6.078076 6.605085 44 H 7.962752 6.108806 6.626725 4.582517 3.128129 45 H 4.438875 8.707616 12.647341 6.961863 8.000219 46 H 4.889547 7.378050 10.040796 3.832774 5.953250 47 H 6.784793 10.853620 14.480275 8.411408 9.675157 48 H 7.108409 9.841169 12.287013 6.096990 8.087154 6 7 8 9 10 6 N 0.000000 7 N 5.110827 0.000000 8 N 6.974940 2.255872 0.000000 9 N 7.601884 10.680822 12.793023 0.000000 10 C 3.186413 2.945873 4.381520 10.295382 0.000000 11 C 2.482595 4.440182 5.823432 10.022038 1.556673 12 C 3.557355 2.418693 3.596481 10.356556 1.549703 13 C 4.628486 3.311730 4.122429 11.724159 1.531746 14 C 3.005599 5.364311 6.863869 10.068757 2.546175 15 C 1.296835 4.891912 6.459639 8.860337 2.528327 16 C 5.497863 4.145829 4.284154 12.848217 2.570581 17 C 5.438702 3.601348 4.426012 12.079372 2.544257 18 C 1.375514 5.975826 7.781680 6.859524 4.378012 19 C 6.829330 5.037394 4.732684 14.137645 3.860944 20 C 6.781086 4.587532 4.861331 13.430081 3.839362 21 C 6.052688 2.199257 1.323276 12.328227 3.505689 22 C 2.314428 6.419233 7.934495 7.769519 4.751324 23 C 7.358995 5.198160 4.985491 14.378784 4.327197 24 C 2.448084 6.695904 8.660670 5.392016 5.477360 25 C 6.424171 1.323671 1.353377 11.803793 4.038710 26 C 3.733691 7.899839 9.784698 4.832199 6.776215 27 C 2.825929 6.470993 8.604533 4.833608 5.517089 28 C 4.868775 8.756391 10.723471 3.509509 7.868778 29 C 4.210015 7.487132 9.654446 3.510850 6.809658 30 C 5.062119 8.574723 10.666699 2.592254 7.886298 31 C 6.456903 9.706580 11.815806 1.163311 9.201884 32 H 3.327791 4.926738 5.930213 10.928880 2.141693 33 H 2.981170 2.715321 4.210343 9.383433 2.164175 34 H 4.002643 3.298404 3.918115 11.014951 2.202750 35 H 2.761469 5.289205 7.048892 9.264304 2.816823 36 H 4.038812 5.458141 6.746703 11.018173 2.762003 37 H 3.255463 6.374547 7.828764 10.143750 3.496915 38 H 3.746642 1.949971 4.038506 9.594284 1.929475 39 H 5.195726 3.510856 4.766107 11.352466 2.706508 40 H 7.573883 5.859352 5.256411 14.995531 4.724819 41 H 7.517616 5.180962 5.470717 13.819465 4.711035 42 H 6.387460 3.226963 2.153227 12.939589 3.905150 43 H 3.358049 7.254064 8.673417 7.739886 5.764670 44 H 7.138465 2.102534 2.148978 11.992806 4.873238 45 H 4.092722 8.327697 10.063899 5.636370 7.079751 46 H 2.448798 5.698142 7.885931 5.655603 4.721173 47 H 5.836101 9.720621 11.629305 3.489108 8.855954 48 H 4.844096 7.609811 9.827178 3.491539 7.132191 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064517 0.000000 15 C 1.502534 2.886593 3.852707 2.488742 0.000000 16 C 3.165664 3.069314 1.395114 3.839798 4.484747 17 C 3.555462 3.639192 1.395836 3.605885 4.887388 18 C 3.664474 4.389105 5.857279 4.277903 2.217012 19 C 4.446542 4.371329 2.449667 4.862381 5.826289 20 C 4.735354 4.796128 2.440002 4.671586 6.147992 21 C 4.801193 2.524269 3.399095 5.990429 5.394751 22 C 3.912906 4.494801 6.150528 4.781166 2.437364 23 C 5.072286 5.065912 2.795582 5.187928 6.518951 24 C 4.922753 5.507456 6.977043 5.317684 3.577233 25 C 5.569639 3.464565 4.004473 6.468567 6.134712 26 C 6.152842 6.663834 8.283706 6.581574 4.721975 27 C 5.196139 5.734069 6.961846 5.365166 4.112856 28 C 7.342177 7.786708 9.376389 7.653923 5.969578 29 C 6.557535 7.004523 8.226433 6.631581 5.498443 30 C 7.519140 7.938175 9.354432 7.678762 6.297105 31 C 8.892408 9.259628 10.647789 8.982194 7.707599 32 H 1.095045 2.810659 2.633808 2.156247 2.114495 33 H 2.845496 1.092554 3.455199 4.183013 2.614595 34 H 2.743412 1.088863 2.864001 4.219257 3.064686 35 H 2.162488 4.181094 3.527927 1.090928 2.736364 36 H 2.169439 4.236367 2.691276 1.093219 3.441727 37 H 2.165440 4.704474 4.010183 1.093115 2.733984 38 H 3.224533 2.416169 2.706044 3.780897 3.728758 39 H 3.736783 3.884630 2.130159 3.600125 4.902575 40 H 5.164536 5.049694 3.426873 5.650906 6.477141 41 H 5.617358 5.709762 3.426457 5.372755 7.003106 42 H 4.964579 2.862945 3.706454 6.236103 5.558669 43 H 4.949955 5.355740 7.149092 5.830954 3.498467 44 H 6.419736 4.447285 4.796897 7.182470 6.979196 45 H 6.339410 6.856939 8.567330 6.880986 4.849535 46 H 4.539964 5.114565 6.099390 4.615035 3.703736 47 H 8.284571 8.701637 10.369795 8.625915 6.868585 48 H 7.022299 7.428880 8.464766 6.967677 6.132356 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614897 6.749453 0.000000 19 C 1.385699 2.785894 7.978158 0.000000 20 C 2.761444 1.391849 8.094003 2.428118 0.000000 21 C 3.427717 4.096967 6.825577 4.137965 4.716571 22 C 6.641979 7.240436 1.373270 8.004007 8.519672 23 C 2.370551 2.387954 8.610345 1.388810 1.387902 24 C 7.873828 7.706662 1.467802 9.226067 9.082674 25 C 4.591967 4.089777 7.271873 5.188712 4.737225 26 C 9.100435 9.074025 2.508462 10.467579 10.446771 27 C 8.042941 7.454787 2.477651 9.341650 8.830640 28 C 10.285215 10.053366 3.777619 11.642495 11.436581 29 C 9.358359 8.612880 3.757657 10.637015 9.974716 30 C 10.404410 9.850945 4.267310 11.723179 11.226545 31 C 11.743574 11.059594 5.696226 13.045589 12.422515 32 H 2.754758 3.846876 4.315885 3.985663 4.819145 33 H 4.122966 4.469652 3.596026 5.447350 5.720115 34 H 2.911706 4.166783 4.690812 4.193676 5.162775 35 H 4.562695 3.810173 4.071618 5.585347 4.972095 36 H 3.379820 2.976929 5.339477 4.165375 3.831237 37 H 4.564295 4.609375 4.327016 5.531767 5.566462 38 H 3.982913 2.873760 4.853453 5.031547 4.185700 39 H 3.354199 1.084389 6.521950 3.870217 2.150115 40 H 2.154430 3.869676 8.645605 1.083827 3.414256 41 H 3.845930 2.167156 8.856042 3.403839 1.084584 42 H 3.333518 4.594435 7.091803 3.968989 5.093685 43 H 7.559925 8.276305 2.219059 8.913459 9.544021 44 H 5.473001 4.615195 7.990440 5.948487 5.148982 45 H 9.241396 9.482832 2.741001 10.613371 10.831661 46 H 7.261875 6.480078 2.663699 8.514862 7.844607 47 H 11.227890 11.091445 4.656134 12.594749 12.473847 48 H 9.684579 8.681322 4.627466 10.905080 10.006244 21 22 23 24 25 21 C 0.000000 22 C 6.842834 0.000000 23 C 4.711961 8.829525 0.000000 24 C 7.840001 2.537071 9.741536 0.000000 25 C 2.088525 7.646132 5.229465 7.986542 0.000000 26 C 8.939401 3.032440 11.055536 1.403270 9.159111 27 C 7.953865 3.767319 9.664059 1.403350 7.744129 28 C 9.981810 4.413835 12.143819 2.424843 9.988952 29 C 9.106491 4.950761 10.886215 2.425339 8.704314 30 C 10.060180 5.213951 12.070573 2.799763 9.785018 31 C 11.293167 6.619204 13.329905 4.228706 10.867756 32 H 4.795478 4.234896 4.849377 5.688827 5.923079 33 H 3.249927 3.770145 6.103265 4.606555 3.888860 34 H 2.647203 4.478342 5.146717 5.954912 4.132124 35 H 6.301326 4.867800 5.729038 4.859758 6.449888 36 H 5.962624 5.803600 4.329442 6.373680 6.413088 37 H 6.875147 4.699966 5.951089 5.374559 7.496036 38 H 3.674279 5.579249 5.081109 5.526017 3.134633 39 H 4.565076 7.204154 3.375933 7.306895 4.120055 40 H 4.623796 8.522397 2.163735 9.958539 5.918707 41 H 5.530768 9.387007 2.146142 9.745122 5.218653 42 H 1.080783 6.907154 4.801254 8.224979 3.148450 43 H 7.572771 1.081137 9.801649 2.946191 8.439563 44 H 3.133656 8.477946 5.777570 8.568438 1.081138 45 H 9.124863 2.741988 11.319680 2.164046 9.569410 46 H 7.291852 4.025874 8.741363 2.147403 6.972384 47 H 10.867602 5.080311 13.144906 3.409922 10.934148 48 H 9.404416 5.892113 11.020783 3.410622 8.771681 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717612 3.718336 2.451800 2.452316 1.428944 32 H 6.811457 6.131352 8.076830 7.509691 8.385238 33 H 5.713139 4.874062 6.801795 6.111577 6.975814 34 H 7.000935 6.394988 8.217644 7.706381 8.531649 35 H 6.181475 4.657325 7.119071 5.837593 6.974660 36 H 7.658889 6.337266 8.712393 7.570727 8.677040 37 H 6.512639 5.579495 7.609812 6.823946 7.748751 38 H 6.866773 5.143746 7.709740 6.217197 7.430257 39 H 8.701434 6.875657 9.571645 7.939878 9.236345 40 H 11.143489 10.181266 12.367790 11.504601 12.536648 41 H 11.132111 9.361616 12.046490 10.424086 11.727612 42 H 9.259554 8.500369 10.384441 9.711386 10.592636 43 H 2.930683 4.310058 4.262440 5.311581 5.294266 44 H 9.743555 8.175498 10.464922 9.016661 10.134660 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289224 3.308207 0.000000 34 H 9.893631 2.581752 1.778910 0.000000 35 H 8.214397 3.061768 4.276266 4.721826 0.000000 36 H 9.952003 2.503468 4.739551 4.525265 1.775950 37 H 9.055379 2.485877 4.903292 4.856034 1.774447 38 H 8.593781 4.033015 2.558943 3.472684 3.479185 39 H 10.375973 4.297631 4.507112 4.625223 3.482575 40 H 13.885996 4.520497 6.126593 4.666477 6.468024 41 H 12.858013 5.795958 6.572171 6.167070 5.527136 42 H 11.873767 4.722298 3.645274 2.546038 6.707195 43 H 6.628727 5.174052 4.587238 5.244082 5.930405 44 H 11.122622 6.856445 4.778225 5.183673 7.046409 45 H 4.583720 6.844858 5.933880 7.029149 6.640109 46 H 4.599548 5.557024 4.369533 5.879736 3.815340 47 H 2.672352 8.959033 7.700912 9.066289 8.134737 48 H 2.673254 8.037755 6.593880 8.230570 6.064105 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111685 4.656189 2.404071 0.000000 40 H 4.982632 6.195483 6.007729 4.953965 0.000000 41 H 4.493335 6.263681 4.740438 2.502963 4.302240 42 H 6.196774 7.013683 4.498562 5.231609 4.217627 43 H 6.850060 5.677428 6.556459 8.259270 9.366141 44 H 7.088522 8.242249 3.653995 4.478600 6.709373 45 H 7.967794 6.712159 7.406404 9.221606 11.201794 46 H 5.509685 4.980346 4.217317 5.846304 9.405246 47 H 9.697588 8.517979 8.747397 10.634806 13.283763 48 H 7.818256 7.244943 6.297591 7.902999 11.829260 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429828 7.571160 0.000000 44 H 5.425287 4.165325 9.273951 0.000000 45 H 11.588875 9.324052 2.286472 10.236177 0.000000 46 H 8.331312 7.901422 4.774301 7.375426 4.297799 47 H 13.104157 11.225599 4.721097 11.419166 2.461023 48 H 10.349517 10.099146 6.331091 8.962989 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865476 0.0629592 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643170802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100123684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3024 2446. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000693 -0.000001299 -0.000001051 2 9 0.000000482 -0.000000757 0.000000579 3 9 -0.000000741 0.000000884 0.000001709 4 8 -0.000000379 0.000000597 0.000000058 5 7 -0.000000005 -0.000000332 0.000001544 6 7 0.000000042 -0.000000231 -0.000000750 7 7 0.000000134 0.000000154 0.000001794 8 7 0.000000407 0.000000007 0.000002562 9 7 -0.000000550 0.000000548 -0.000002220 10 6 -0.000000036 -0.000000013 0.000000755 11 6 0.000000199 -0.000000086 -0.000000532 12 6 0.000000556 -0.000000405 0.000000734 13 6 -0.000000124 0.000000351 0.000000595 14 6 -0.000000408 0.000000376 -0.000000863 15 6 0.000000255 -0.000000444 -0.000000886 16 6 0.000000255 -0.000000174 0.000001207 17 6 -0.000000598 0.000000996 0.000000912 18 6 0.000000406 -0.000000506 -0.000001239 19 6 -0.000000270 0.000000088 0.000000993 20 6 -0.000000878 0.000001090 0.000001389 21 6 0.000000850 -0.000000663 0.000002340 22 6 0.000000784 -0.000001316 -0.000001389 23 6 0.000000159 0.000000799 0.000001565 24 6 0.000000091 -0.000000432 -0.000001597 25 6 -0.000000210 0.000000209 0.000003003 26 6 0.000000416 -0.000000725 -0.000002000 27 6 -0.000000343 0.000000251 -0.000001178 28 6 0.000000090 -0.000000592 -0.000002100 29 6 -0.000000391 0.000000503 -0.000001339 30 6 -0.000000164 0.000000105 -0.000001891 31 6 -0.000000264 0.000000424 -0.000002142 32 1 0.000000263 -0.000000493 -0.000000424 33 1 0.000000362 -0.000000519 0.000000668 34 1 0.000000538 -0.000001013 0.000000722 35 1 -0.000000555 0.000000830 -0.000000980 36 1 -0.000000520 0.000000678 -0.000000729 37 1 -0.000000278 0.000000282 -0.000001587 38 1 -0.000000271 0.000000717 0.000000964 39 1 -0.000000729 0.000001278 0.000000953 40 1 0.000000349 -0.000000284 0.000001370 41 1 -0.000000980 0.000001670 0.000001559 42 1 0.000000616 -0.000000959 0.000002244 43 1 0.000001064 -0.000001657 -0.000001599 44 1 -0.000000228 0.000000603 0.000003061 45 1 0.000000663 -0.000001314 -0.000002067 46 1 -0.000000399 0.000000593 -0.000000968 47 1 0.000000403 -0.000000848 -0.000002419 48 1 -0.000000756 0.000001030 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000001031 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 0.000000069 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 16 17 18 56 DE= 3.09D-11 DEPred=-2.37D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00273 0.00348 0.00388 0.00576 Eigenvalues --- 0.00747 0.01015 0.01250 0.01425 0.01516 Eigenvalues --- 0.01813 0.01895 0.01911 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02147 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02249 0.02258 0.02269 0.02337 Eigenvalues --- 0.02454 0.02499 0.02513 0.02802 0.04020 Eigenvalues --- 0.04867 0.05097 0.05254 0.05611 0.05665 Eigenvalues --- 0.05690 0.05798 0.06276 0.06622 0.06838 Eigenvalues --- 0.07893 0.08078 0.08418 0.09162 0.12672 Eigenvalues --- 0.14368 0.15177 0.15583 0.15951 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16070 0.16096 0.16287 0.16461 0.17092 Eigenvalues --- 0.17388 0.19695 0.20690 0.21777 0.22167 Eigenvalues --- 0.22632 0.22745 0.23223 0.23876 0.24038 Eigenvalues --- 0.24514 0.24665 0.24902 0.24983 0.25006 Eigenvalues --- 0.25252 0.25636 0.25869 0.26490 0.27353 Eigenvalues --- 0.28156 0.28852 0.29947 0.31418 0.32050 Eigenvalues --- 0.32742 0.33643 0.34224 0.34398 0.34451 Eigenvalues --- 0.34466 0.34616 0.34888 0.35233 0.35342 Eigenvalues --- 0.35367 0.35421 0.35477 0.35525 0.35565 Eigenvalues --- 0.35779 0.35901 0.35957 0.36075 0.36511 Eigenvalues --- 0.36983 0.41233 0.41817 0.42346 0.42807 Eigenvalues --- 0.43677 0.44738 0.45084 0.45391 0.46113 Eigenvalues --- 0.46527 0.46602 0.47290 0.47482 0.47729 Eigenvalues --- 0.48817 0.49268 0.49604 0.49858 0.52351 Eigenvalues --- 0.52784 0.53825 0.55236 0.56744 0.60643 Eigenvalues --- 0.63928 0.66233 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.76523112D-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: 0.42452 0.57548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 0.00000 2.64979 R50 2.05102 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1.92734 A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A56 2.21475 -0.00000 -0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 -0.00000 -0.00000 -0.00000 1.92171 A58 2.10958 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 -0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 -0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08185 A65 2.07609 0.00000 0.00000 -0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 -0.00000 0.00000 0.00000 2.15648 A69 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A70 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 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0.00001 -0.76456 D7 1.34679 0.00000 0.00001 0.00000 0.00001 1.34680 D8 3.00470 0.00000 0.00000 0.00000 0.00001 3.00471 D9 0.01408 -0.00000 -0.00000 -0.00000 -0.00000 0.01408 D10 -1.01428 -0.00000 -0.00000 0.00000 0.00000 -1.01428 D11 1.06398 0.00000 0.00000 0.00000 0.00000 1.06399 D12 3.13294 0.00000 0.00000 0.00000 0.00000 3.13295 D13 1.94145 0.00000 0.00001 0.00001 0.00001 1.94146 D14 -2.26347 0.00000 0.00001 0.00001 0.00001 -2.26346 D15 -0.19451 0.00000 0.00001 0.00001 0.00002 -0.19450 D16 -0.02144 0.00000 0.00000 0.00000 0.00000 -0.02143 D17 3.12756 -0.00000 0.00000 0.00000 0.00000 3.12756 D18 -2.99204 -0.00000 -0.00001 -0.00000 -0.00001 -2.99205 D19 0.15695 -0.00000 -0.00001 -0.00000 -0.00001 0.15694 D20 -0.00427 0.00000 0.00000 -0.00000 0.00000 -0.00427 D21 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D22 0.00063 0.00000 -0.00000 0.00000 0.00000 0.00063 D23 -3.12701 -0.00000 0.00000 0.00000 0.00000 -3.12701 D24 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D25 3.13170 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0.00000 0.00000 0.00000 0.00000 1.06424 D62 -1.02915 0.00000 0.00000 0.00000 0.00000 -1.02915 D63 1.88274 0.00000 0.00001 0.00000 0.00002 1.88276 D64 -1.24490 0.00000 0.00001 0.00000 0.00002 -1.24488 D65 -2.23601 0.00000 0.00001 0.00000 0.00002 -2.23599 D66 0.91953 0.00000 0.00001 0.00000 0.00002 0.91955 D67 -0.15139 0.00000 0.00001 0.00000 0.00002 -0.15137 D68 3.00415 0.00000 0.00001 0.00000 0.00002 3.00417 D69 -0.00542 -0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D70 3.12792 -0.00000 -0.00000 -0.00000 -0.00000 3.12792 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D73 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D74 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D75 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D76 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D77 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D78 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D80 -3.13599 0.00000 -0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D82 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D83 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00000 -0.00000 0.00000 -3.12562 D87 3.12968 -0.00000 -0.00000 -0.00000 -0.00000 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D89 -2.96260 0.00000 0.00004 -0.00000 0.00004 -2.96256 D90 0.18141 0.00000 0.00004 -0.00000 0.00004 0.18145 D91 0.19476 0.00000 0.00005 -0.00000 0.00004 0.19481 D92 -2.94441 0.00000 0.00005 -0.00000 0.00005 -2.94437 D93 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D101 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02423 0.00000 0.00001 0.00000 0.00001 0.02423 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00001 -0.00000 0.00000 -3.11977 D105 3.13242 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 -0.00000 0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D111 3.12405 0.00000 -0.00000 0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 -0.00000 0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D119 3.13366 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.396433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625175 2 9 0 -3.559696 -0.992426 1.760089 3 9 0 -6.957357 -0.900079 -1.465842 4 8 0 -0.770165 0.263994 -1.213834 5 7 0 -2.124555 1.985148 0.756963 6 7 0 1.552755 -1.074005 0.258685 7 7 0 -1.844975 2.693608 -0.358467 8 7 0 -3.712055 3.486064 0.628946 9 7 0 8.602594 0.953140 -1.736084 10 6 0 -1.495268 -0.220712 -0.108244 11 6 0 -0.875458 -1.589149 0.299736 12 6 0 -1.368586 0.791864 1.058041 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802950 -2.541046 -0.895486 15 6 0 0.485723 -1.415526 0.911822 16 6 0 -3.933510 -0.789587 0.474204 17 6 0 -3.419595 -0.220222 -1.772638 18 6 0 2.651072 -0.970530 1.080287 19 6 0 -5.275007 -0.957514 0.170313 20 6 0 -4.755525 -0.378302 -2.129776 21 6 0 -3.245025 2.459668 1.321373 22 6 0 2.405817 -1.244611 2.403389 23 6 0 -5.663422 -0.744453 -1.145944 24 6 0 3.937304 -0.573022 0.495448 25 6 0 -2.825487 3.582296 -0.389074 26 6 0 5.135060 -0.651167 1.222388 27 6 0 3.973701 -0.098929 -0.824894 28 6 0 6.336396 -0.258333 0.654175 29 6 0 5.169957 0.295096 -1.404344 30 6 0 6.359048 0.218722 -0.665142 31 6 0 7.595659 0.623379 -1.255843 32 1 0 -1.536792 -2.013755 1.062278 33 1 0 -0.316016 1.058768 1.178594 34 1 0 -1.745614 0.384607 1.994853 35 1 0 -0.130033 -2.139141 -1.654287 36 1 0 -1.793306 -2.675586 -1.338458 37 1 0 -0.428777 -3.517760 -0.577800 38 1 0 -0.977623 1.215322 -1.288381 39 1 0 -2.687368 0.059909 -2.521816 40 1 0 -5.989043 -1.241737 0.934545 41 1 0 -5.094195 -0.222230 -3.148239 42 1 0 -3.669176 2.037178 2.221200 43 1 0 3.088556 -1.220885 3.241340 44 1 0 -2.892451 4.325223 -1.171657 45 1 0 5.134689 -1.033685 2.238190 46 1 0 3.046439 -0.042752 -1.385115 47 1 0 7.259817 -0.322963 1.220670 48 1 0 5.191914 0.663897 -2.424882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266649 6.300787 0.000000 5 N 4.998658 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809294 7 N 5.875049 4.584256 6.346442 2.791038 1.350654 8 N 7.092626 4.621642 5.844516 4.736273 2.188445 9 N 9.346787 12.803506 15.672254 9.412560 11.061287 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594703 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129159 6.394904 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247901 9.940304 4.300222 5.625584 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880420 3.494059 5.730435 4.168116 1.341335 22 C 1.713245 6.005396 10.136996 5.044507 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614476 11.074623 5.077648 6.584737 25 C 7.019098 5.107450 6.190595 3.989449 2.087005 26 C 4.705459 8.718048 12.390120 6.453245 7.737492 27 C 4.965801 8.014522 10.979102 4.773600 6.635841 28 C 6.079603 9.984717 13.477024 7.366511 8.753940 29 C 6.284878 9.374338 12.186221 5.943258 7.793423 30 C 6.760910 10.282516 13.387288 7.150440 8.781468 31 C 8.185866 11.668275 14.634046 8.373645 10.019400 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250921 3.881623 7.411986 2.561568 2.075275 34 H 3.284148 2.289591 6.386634 3.355848 2.058567 35 H 4.397638 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943876 5.462241 3.115041 5.120836 37 H 3.893227 4.652493 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345363 0.976535 2.468101 39 H 6.423642 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379767 42 H 5.772673 3.066449 5.747512 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078089 6.605097 44 H 7.962770 6.108825 6.626748 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961878 8.000251 46 H 4.889545 7.378023 10.040790 3.832740 5.953156 47 H 6.784793 10.853618 14.480278 8.411417 9.675166 48 H 7.108407 9.841142 12.287008 6.096962 8.087062 6 7 8 9 10 6 N 0.000000 7 N 5.110807 0.000000 8 N 6.974922 2.255872 0.000000 9 N 7.601885 10.680766 12.792953 0.000000 10 C 3.186407 2.945874 4.381527 10.295369 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557340 2.418693 3.596482 10.356523 1.549703 13 C 4.628483 3.311735 4.122444 11.724149 1.531746 14 C 3.005606 5.364309 6.863879 10.068774 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497858 4.145837 4.284177 12.848205 2.570581 17 C 5.438703 3.601349 4.426024 12.079369 2.544257 18 C 1.375514 5.975815 7.781666 6.859523 4.378010 19 C 6.829327 5.037402 4.732710 14.137636 3.860945 20 C 6.781087 4.587534 4.861347 13.430081 3.839362 21 C 6.052672 2.199257 1.323277 12.328169 3.505694 22 C 2.314428 6.419241 7.934500 7.769517 4.751330 23 C 7.358994 5.198166 4.985513 14.378780 4.327197 24 C 2.448084 6.695879 8.660640 5.392016 5.477354 25 C 6.424152 1.323671 1.353376 11.803725 4.038715 26 C 3.733687 7.899842 9.784697 4.832199 6.776217 27 C 2.825933 6.470920 8.604456 4.833608 5.517068 28 C 4.868773 8.756382 10.723456 3.509510 7.868777 29 C 4.210018 7.487055 9.654361 3.510850 6.809637 30 C 5.062120 8.574678 10.666645 2.592254 7.886287 31 C 6.456903 9.706529 11.815743 1.163311 9.201871 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981150 2.715322 4.210340 9.383395 2.164176 34 H 4.002632 3.298404 3.918115 11.014923 2.202748 35 H 2.761476 5.289201 7.048898 9.264322 2.816822 36 H 4.038818 5.458141 6.746718 11.018189 2.762002 37 H 3.255475 6.374545 7.828774 10.143778 3.496915 38 H 3.746631 1.949967 4.038506 9.594255 1.929475 39 H 5.195728 3.510852 4.766112 11.352466 2.706507 40 H 7.573878 5.859362 5.256440 14.995520 4.724819 41 H 7.517619 5.180963 5.470730 13.819469 4.711035 42 H 6.387448 3.226964 2.153227 12.939536 3.905158 43 H 3.358048 7.254074 8.673424 7.739881 5.764677 44 H 7.138445 2.102534 2.148978 11.992731 4.873243 45 H 4.092715 8.327728 10.063930 5.636372 7.079760 46 H 2.448806 5.698035 7.885824 5.655602 4.721141 47 H 5.836098 9.720628 11.629307 3.489109 8.855957 48 H 4.844101 7.609705 9.827062 3.491539 7.132163 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389098 5.857278 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507440 6.977039 5.317690 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663839 8.283708 6.581565 4.721972 27 C 5.196143 5.734020 6.961832 5.365195 4.112858 28 C 7.342175 7.786704 9.376389 7.653920 5.969577 29 C 6.557539 7.004475 8.226420 6.631611 5.498445 30 C 7.519140 7.938147 9.354425 7.678776 6.297105 31 C 8.892409 9.259597 10.647781 8.982210 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064686 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169440 4.236367 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706465 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339402 6.856965 8.567336 6.880961 4.849530 46 H 4.539972 5.114493 6.099369 4.615085 3.703740 47 H 8.284567 8.701645 10.369799 8.625904 6.868582 48 H 7.022305 7.428815 8.464747 6.967719 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096973 6.825565 4.137983 4.716579 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591985 4.089787 7.271860 5.188732 4.737238 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042926 7.454782 2.477650 9.341638 8.830637 28 C 10.285212 10.053369 3.777619 11.642493 11.436585 29 C 9.358343 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743563 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810181 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165381 3.831245 37 H 4.564296 4.609381 4.327021 5.531770 5.566469 38 H 3.982918 2.873764 4.853449 5.031552 4.185705 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333537 4.594441 7.091793 3.969006 5.093691 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473019 4.615206 7.990426 5.948509 5.148998 45 H 9.241399 9.482840 2.741000 10.613373 10.831666 46 H 7.261854 6.480067 2.663699 8.514846 7.844601 47 H 11.227890 11.091451 4.656133 12.594749 12.473852 48 H 9.684559 8.681312 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839975 2.537071 9.741535 0.000000 25 C 2.088525 7.646138 5.229482 7.986513 0.000000 26 C 8.939402 3.032442 11.055537 1.403270 9.159111 27 C 7.953797 3.767315 9.664053 1.403350 7.744050 28 C 9.981798 4.413836 12.143820 2.424843 9.988938 29 C 9.106417 4.950757 10.886209 2.425339 8.704228 30 C 10.060134 5.213949 12.070570 2.799763 9.784964 31 C 11.293114 6.619202 13.329902 4.228706 10.867693 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606534 3.888859 34 H 2.647203 4.478352 5.146707 5.954900 4.132123 35 H 6.301331 4.867798 5.729046 4.859765 6.449890 36 H 5.962636 5.803598 4.329450 6.373686 6.413097 37 H 6.875155 4.699960 5.951095 5.374571 7.496041 38 H 3.674279 5.579256 5.081114 5.526004 3.134633 39 H 4.565077 7.204162 3.375933 7.306898 4.120058 40 H 4.623816 8.522393 2.163736 9.958532 5.918728 41 H 5.530773 9.387014 2.146142 9.745127 5.218664 42 H 1.080783 6.907161 4.801265 8.224957 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439571 44 H 3.133656 8.477951 5.777591 8.568407 1.081138 45 H 9.124893 2.741993 11.319683 2.164045 9.569441 46 H 7.291756 4.025869 8.741354 2.147403 6.972272 47 H 10.867607 5.080313 13.144908 3.409922 10.934152 48 H 9.404316 5.892108 11.020774 3.410621 8.771561 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509694 8.385239 33 H 5.713145 4.874003 6.801790 6.111519 6.975781 34 H 7.000943 6.394947 8.217644 7.706340 8.531626 35 H 6.181466 4.657359 7.119068 5.837626 6.974675 36 H 7.658881 6.337293 8.712390 7.570755 8.677053 37 H 6.512627 5.579541 7.609809 6.823992 7.748774 38 H 6.866777 5.143703 7.709737 6.217154 7.430234 39 H 8.701440 6.875654 9.571651 7.939875 9.236347 40 H 11.143486 10.181253 12.367786 11.504588 12.536638 41 H 11.132117 9.361618 12.046496 10.424089 11.727617 42 H 9.259557 8.500307 10.384431 9.711318 10.592594 43 H 2.930687 4.310050 4.262440 5.311573 5.294261 44 H 9.743554 8.175415 10.464906 9.016568 10.134602 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289189 3.308206 0.000000 34 H 9.893605 2.581753 1.778910 0.000000 35 H 8.214414 3.061767 4.276263 4.721825 0.000000 36 H 9.952018 2.503468 4.739550 4.525264 1.775950 37 H 9.055405 2.485877 4.903289 4.856035 1.774447 38 H 8.593755 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666469 6.468028 41 H 12.858018 5.795958 6.572172 6.167061 5.527147 42 H 11.873718 4.722311 3.645271 2.546039 6.707204 43 H 6.628721 5.174051 4.587248 5.244095 5.930402 44 H 11.122553 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844850 5.933910 7.029178 6.640083 46 H 4.599548 5.557031 4.369445 5.879676 3.815400 47 H 2.672352 8.959029 7.700922 9.066300 8.134725 48 H 2.673253 8.037761 6.593804 8.230514 6.064153 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404073 0.000000 40 H 4.982637 6.195484 6.007734 4.953965 0.000000 41 H 4.493343 6.263690 4.740443 2.502964 4.302240 42 H 6.196789 7.013696 4.498563 5.231610 4.217647 43 H 6.850057 5.677420 6.556469 8.259279 9.366138 44 H 7.088531 8.242254 3.653995 4.478604 6.709397 45 H 7.967770 6.712122 7.406422 9.221615 11.201794 46 H 5.509730 4.980418 4.217248 5.846296 9.405228 47 H 9.697577 8.517963 8.747403 10.634814 13.283760 48 H 7.818296 7.245008 6.297530 7.902992 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997206 0.000000 43 H 10.429835 7.571169 0.000000 44 H 5.425301 4.165325 9.273958 0.000000 45 H 11.588881 9.324084 2.286486 10.236207 0.000000 46 H 8.331311 7.901336 4.774291 7.375309 4.297798 47 H 13.104165 11.225606 4.721101 11.419168 2.461024 48 H 10.349518 10.099055 6.331081 8.962859 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641867451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098821009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000807 -0.000001316 -0.000000995 2 9 0.000000543 -0.000000761 0.000000696 3 9 -0.000000486 0.000000913 0.000001781 4 8 -0.000000353 0.000000594 0.000000406 5 7 0.000000156 -0.000000289 0.000001775 6 7 0.000000020 -0.000000199 -0.000001022 7 7 0.000000095 0.000000249 0.000001832 8 7 0.000000331 -0.000000336 0.000003020 9 7 -0.000000538 0.000000539 -0.000002220 10 6 -0.000000059 0.000000085 0.000000362 11 6 0.000000039 -0.000000150 -0.000000491 12 6 0.000000401 -0.000000530 0.000000839 13 6 -0.000000175 0.000000303 0.000000760 14 6 -0.000000352 0.000000464 -0.000000961 15 6 0.000000306 -0.000000443 -0.000000829 16 6 0.000000146 -0.000000102 0.000000799 17 6 -0.000000529 0.000000949 0.000001038 18 6 0.000000290 -0.000000635 -0.000001309 19 6 0.000000040 0.000000063 0.000001242 20 6 -0.000000643 0.000001177 0.000001328 21 6 0.000000472 -0.000000508 0.000002222 22 6 0.000000699 -0.000001255 -0.000001272 23 6 -0.000000399 0.000000706 0.000001478 24 6 0.000000202 -0.000000369 -0.000001480 25 6 -0.000000006 0.000000277 0.000002596 26 6 0.000000383 -0.000000761 -0.000001889 27 6 -0.000000264 0.000000256 -0.000001305 28 6 0.000000191 -0.000000513 -0.000002113 29 6 -0.000000381 0.000000499 -0.000001472 30 6 -0.000000204 0.000000111 -0.000001894 31 6 -0.000000335 0.000000377 -0.000002083 32 1 0.000000283 -0.000000483 -0.000000459 33 1 0.000000423 -0.000000568 0.000000636 34 1 0.000000657 -0.000000918 0.000000758 35 1 -0.000000587 0.000000786 -0.000000964 36 1 -0.000000486 0.000000693 -0.000000703 37 1 -0.000000281 0.000000278 -0.000001547 38 1 -0.000000355 0.000000647 0.000000922 39 1 -0.000000796 0.000001292 0.000000903 40 1 0.000000267 -0.000000282 0.000001309 41 1 -0.000000997 0.000001673 0.000001517 42 1 0.000000807 -0.000000960 0.000002113 43 1 0.000000997 -0.000001680 -0.000001549 44 1 -0.000000222 0.000000663 0.000003011 45 1 0.000000681 -0.000001245 -0.000002107 46 1 -0.000000441 0.000000550 -0.000000965 47 1 0.000000391 -0.000000823 -0.000002416 48 1 -0.000000738 0.000000984 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003020 RMS 0.000001023 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 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 17 18 57 DE= -2.64D-11 DEPred=-3.40D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00116 0.00253 0.00357 0.00387 0.00580 Eigenvalues --- 0.00744 0.01017 0.01303 0.01426 0.01516 Eigenvalues --- 0.01812 0.01893 0.01917 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02214 0.02222 Eigenvalues --- 0.02244 0.02249 0.02258 0.02270 0.02347 Eigenvalues --- 0.02455 0.02497 0.02514 0.02805 0.04026 Eigenvalues --- 0.04869 0.05142 0.05262 0.05617 0.05666 Eigenvalues --- 0.05690 0.05805 0.06331 0.06646 0.06843 Eigenvalues --- 0.07913 0.08121 0.08439 0.09167 0.12688 Eigenvalues --- 0.14476 0.15249 0.15632 0.15956 0.15994 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16069 0.16095 0.16292 0.16466 0.17105 Eigenvalues --- 0.17443 0.19720 0.20650 0.21879 0.22172 Eigenvalues --- 0.22666 0.22756 0.23255 0.23916 0.24029 Eigenvalues --- 0.24549 0.24669 0.24907 0.24984 0.25016 Eigenvalues --- 0.25248 0.25639 0.25875 0.26539 0.27365 Eigenvalues --- 0.28170 0.28880 0.29955 0.31429 0.32078 Eigenvalues --- 0.32758 0.33684 0.34222 0.34430 0.34453 Eigenvalues --- 0.34464 0.34617 0.34885 0.35270 0.35342 Eigenvalues --- 0.35367 0.35431 0.35479 0.35523 0.35569 Eigenvalues --- 0.35768 0.35902 0.35952 0.36072 0.36564 Eigenvalues --- 0.36964 0.41277 0.41818 0.42360 0.42815 Eigenvalues --- 0.43722 0.44798 0.45081 0.45382 0.46135 Eigenvalues --- 0.46525 0.46737 0.47360 0.47494 0.47757 Eigenvalues --- 0.48896 0.49277 0.49670 0.49904 0.52381 Eigenvalues --- 0.52823 0.53862 0.55277 0.56751 0.60750 Eigenvalues --- 0.64034 0.66299 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.34798396D-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: 0.69196 0.30804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 0.00000 2.55943 R4 2.53591 0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R30 2.63021 0.00000 -0.00000 0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 0.00000 -0.00000 2.05118 R45 2.61988 0.00000 -0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R47 2.65148 0.00000 -0.00000 0.00000 -0.00000 2.65148 R48 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 -0.00000 0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 -0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 -0.00000 0.00000 -0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 -0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 -0.00000 0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90838 0.00000 -0.00000 0.00000 0.00000 1.90838 A14 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 -0.00000 1.85762 A18 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 0.00000 1.88415 A21 1.91789 0.00000 -0.00000 0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 -0.00000 0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 -0.00000 0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A31 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 -0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.995180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648157 2.625175 2 9 0 -3.559699 -0.992432 1.760086 3 9 0 -6.957353 -0.900082 -1.465851 4 8 0 -0.770164 0.264003 -1.213828 5 7 0 -2.124562 1.985148 0.756972 6 7 0 1.552757 -1.074003 0.258684 7 7 0 -1.844982 2.693612 -0.358455 8 7 0 -3.712067 3.486058 0.628956 9 7 0 8.602600 0.953120 -1.736092 10 6 0 -1.495268 -0.220708 -0.108241 11 6 0 -0.875457 -1.589145 0.299735 12 6 0 -1.368590 0.791864 1.058047 13 6 0 -2.971495 -0.418791 -0.465682 14 6 0 -0.802947 -2.541039 -0.895489 15 6 0 0.485725 -1.415522 0.911821 16 6 0 -3.933510 -0.789589 0.474200 17 6 0 -3.419593 -0.220216 -1.772639 18 6 0 2.651074 -0.970526 1.080287 19 6 0 -5.275006 -0.957518 0.170306 20 6 0 -4.755521 -0.378298 -2.129780 21 6 0 -3.245035 2.459662 1.321382 22 6 0 2.405817 -1.244603 2.403390 23 6 0 -5.663420 -0.744454 -1.145950 24 6 0 3.937307 -0.573022 0.495446 25 6 0 -2.825497 3.582297 -0.389061 26 6 0 5.135060 -0.651151 1.222392 27 6 0 3.973707 -0.098950 -0.824903 28 6 0 6.336396 -0.258321 0.654178 29 6 0 5.169964 0.295070 -1.404354 30 6 0 6.359053 0.218712 -0.665147 31 6 0 7.595664 0.623364 -1.255849 32 1 0 -1.536790 -2.013755 1.062276 33 1 0 -0.316021 1.058771 1.178602 34 1 0 -1.745618 0.384604 1.994857 35 1 0 -0.130031 -2.139131 -1.654289 36 1 0 -1.793303 -2.675580 -1.338461 37 1 0 -0.428772 -3.517753 -0.577806 38 1 0 -0.977624 1.215330 -1.288374 39 1 0 -2.687365 0.059918 -2.521815 40 1 0 -5.989043 -1.241745 0.934536 41 1 0 -5.094190 -0.222224 -3.148243 42 1 0 -3.669186 2.037167 2.221206 43 1 0 3.088556 -1.220876 3.241341 44 1 0 -2.892463 4.325226 -1.171642 45 1 0 5.134687 -1.033651 2.238201 46 1 0 3.046447 -0.042785 -1.385128 47 1 0 7.259815 -0.322938 1.220678 48 1 0 5.191924 0.663854 -2.424898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552177 4.266649 6.300787 0.000000 5 N 4.998652 3.454248 6.051559 2.946318 0.000000 6 N 2.562297 5.328983 8.684829 3.058515 4.809300 7 N 5.875043 4.584254 6.346440 2.791039 1.350654 8 N 7.092620 4.621638 5.844513 4.736273 2.188445 9 N 9.346788 12.803513 15.672254 9.412564 11.061305 10 C 3.817809 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594697 2.911619 6.361369 2.407939 1.444322 13 C 4.995609 2.372570 4.137517 2.423177 2.826853 14 C 3.952397 4.129158 6.394902 2.823239 4.996365 15 C 1.750012 4.154998 7.830608 2.986042 4.289770 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229941 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247904 9.940305 4.300221 5.625588 19 C 6.547654 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880414 3.494056 5.730433 4.168116 1.341335 22 C 1.713245 6.005399 10.136996 5.044504 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614480 11.074623 5.077648 6.584746 25 C 7.019092 5.107448 6.190592 3.989449 2.087005 26 C 4.705459 8.718051 12.390120 6.453243 7.737493 27 C 4.965802 8.014529 10.979104 4.773606 6.635863 28 C 6.079603 9.984721 13.477023 7.366510 8.753944 29 C 6.284879 9.374345 12.186222 5.943264 7.793447 30 C 6.760911 10.282522 13.387289 7.150443 8.781483 31 C 8.185867 11.668281 14.634046 8.373649 10.019417 32 H 2.798472 2.371117 6.083930 3.310067 4.053382 33 H 3.250914 3.881623 7.411986 2.561567 2.075275 34 H 3.284143 2.289592 6.386635 3.355848 2.058567 35 H 4.397641 4.973480 6.941404 2.525635 5.177066 36 H 4.823174 3.943873 5.462238 3.115043 5.120835 37 H 3.893232 4.652493 7.089655 3.850033 5.910944 38 H 5.149714 4.564474 6.345363 0.976535 2.468102 39 H 6.423640 4.494784 4.502162 2.329836 3.843657 40 H 6.965190 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772667 3.066445 5.747510 4.831967 2.128979 43 H 2.450476 6.815100 11.098687 6.078085 6.605095 44 H 7.962764 6.108823 6.626744 4.582517 3.128129 45 H 4.438876 8.707619 12.647343 6.961873 8.000243 46 H 4.889545 7.378032 10.040792 3.832752 5.953188 47 H 6.784793 10.853620 14.480277 8.411414 9.675166 48 H 7.108407 9.841152 12.287009 6.096972 8.087094 6 7 8 9 10 6 N 0.000000 7 N 5.110814 0.000000 8 N 6.974928 2.255872 0.000000 9 N 7.601885 10.680785 12.792977 0.000000 10 C 3.186409 2.945874 4.381526 10.295374 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557346 2.418693 3.596482 10.356537 1.549703 13 C 4.628484 3.311734 4.122442 11.724153 1.531746 14 C 3.005604 5.364310 6.863878 10.068768 2.546174 15 C 1.296835 4.891910 6.459640 8.860337 2.528328 16 C 5.497860 4.145836 4.284174 12.848210 2.570581 17 C 5.438703 3.601349 4.426022 12.079370 2.544257 18 C 1.375514 5.975819 7.781671 6.859524 4.378011 19 C 6.829328 5.037401 4.732706 14.137639 3.860945 20 C 6.781087 4.587533 4.861344 13.430081 3.839362 21 C 6.052678 2.199257 1.323277 12.328190 3.505694 22 C 2.314428 6.419238 7.934499 7.769518 4.751328 23 C 7.358995 5.198165 4.985510 14.378781 4.327197 24 C 2.448084 6.695887 8.660651 5.392016 5.477357 25 C 6.424158 1.323671 1.353376 11.803748 4.038714 26 C 3.733689 7.899842 9.784698 4.832199 6.776217 27 C 2.825932 6.470945 8.604482 4.833608 5.517076 28 C 4.868774 8.756386 10.723461 3.509509 7.868778 29 C 4.210017 7.487081 9.654389 3.510850 6.809645 30 C 5.062120 8.574694 10.666663 2.592254 7.886291 31 C 6.456903 9.706547 11.815765 1.163311 9.201876 32 H 3.327791 4.926740 5.930222 10.928881 2.141693 33 H 2.981158 2.715322 4.210340 9.383411 2.164176 34 H 4.002638 3.298404 3.918115 11.014936 2.202748 35 H 2.761474 5.289202 7.048897 9.264316 2.816822 36 H 4.038816 5.458141 6.746715 11.018183 2.762003 37 H 3.255471 6.374546 7.828772 10.143767 3.496915 38 H 3.746634 1.949968 4.038506 9.594264 1.929475 39 H 5.195727 3.510852 4.766110 11.352466 2.706507 40 H 7.573880 5.859360 5.256436 14.995524 4.724819 41 H 7.517618 5.180962 5.470727 13.819467 4.711035 42 H 6.387453 3.226964 2.153227 12.939556 3.905157 43 H 3.358048 7.254071 8.673422 7.739882 5.764675 44 H 7.138451 2.102535 2.148978 11.992755 4.873242 45 H 4.092717 8.327718 10.063920 5.636372 7.079758 46 H 2.448804 5.698071 7.885860 5.655602 4.721152 47 H 5.836099 9.720626 11.629307 3.489109 8.855957 48 H 4.844099 7.609740 9.827101 3.491539 7.132173 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839798 4.484745 17 C 3.555464 3.639190 1.395836 3.605890 4.887390 18 C 3.664474 4.389102 5.857279 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862383 5.826288 20 C 4.735356 4.796126 2.440002 4.671591 6.147994 21 C 4.801198 2.524270 3.399104 5.990436 5.394752 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187932 6.518952 24 C 4.922753 5.507447 6.977041 5.317688 3.577233 25 C 5.569642 3.464566 4.004483 6.468572 6.134711 26 C 6.152840 6.663840 8.283708 6.581567 4.721973 27 C 5.196141 5.734038 6.961837 5.365185 4.112857 28 C 7.342176 7.786708 9.376389 7.653920 5.969577 29 C 6.557537 7.004493 8.226425 6.631601 5.498444 30 C 7.519140 7.938159 9.354428 7.678771 6.297105 31 C 8.892409 9.259610 10.647784 8.982204 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614592 34 H 2.743411 1.088863 2.863995 4.219256 3.064688 35 H 2.162488 4.181092 3.527928 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728757 39 H 3.736785 3.884627 2.130158 3.600131 4.902578 40 H 5.164535 5.049693 3.426873 5.650907 6.477139 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706464 6.236112 5.558672 43 H 4.949956 5.355749 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796907 7.182474 6.979194 45 H 6.339404 6.856958 8.567334 6.880969 4.849531 46 H 4.539969 5.114518 6.099376 4.615069 3.703739 47 H 8.284568 8.701644 10.369798 8.625907 6.868583 48 H 7.022303 7.428838 8.464754 6.967705 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749455 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096972 6.825570 4.137980 4.716577 22 C 6.641979 7.240441 1.373270 8.004007 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873824 7.706663 1.467802 9.226064 9.082675 25 C 4.591982 4.089785 7.271864 5.188729 4.737236 26 C 9.100435 9.074028 2.508461 10.467579 10.446775 27 C 8.042931 7.454783 2.477650 9.341642 8.830638 28 C 10.285213 10.053368 3.777619 11.642494 11.436584 29 C 9.358349 8.612877 3.757656 10.637008 9.974715 30 C 10.404404 9.850944 4.267310 11.723174 11.226546 31 C 11.743567 11.059593 5.696226 13.045584 12.422515 32 H 2.754756 3.846877 4.315884 3.985662 4.819146 33 H 4.122966 4.469652 3.596021 5.447349 5.720116 34 H 2.911700 4.166776 4.690812 4.193668 5.162767 35 H 4.562695 3.810178 4.071620 5.585349 4.972101 36 H 3.379821 2.976934 5.339479 4.165378 3.831244 37 H 4.564295 4.609380 4.327018 5.531768 5.566468 38 H 3.982917 2.873764 4.853449 5.031551 4.185704 39 H 3.354199 1.084388 6.521953 3.870217 2.150116 40 H 2.154430 3.869676 8.645601 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333534 4.594440 7.091799 3.969003 5.093690 43 H 7.559926 8.276310 2.219058 8.913460 9.544025 44 H 5.473017 4.615204 7.990430 5.948506 5.148995 45 H 9.241399 9.482838 2.741000 10.613373 10.831665 46 H 7.261861 6.480071 2.663699 8.514851 7.844602 47 H 11.227891 11.091450 4.656133 12.594750 12.473851 48 H 9.684566 8.681316 4.627465 10.905070 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839985 2.537071 9.741536 0.000000 25 C 2.088525 7.646136 5.229480 7.986522 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159111 27 C 7.953821 3.767316 9.664055 1.403350 7.744076 28 C 9.981804 4.413836 12.143820 2.424843 9.988943 29 C 9.106443 4.950759 10.886211 2.425339 8.704257 30 C 10.060151 5.213950 12.070571 2.799763 9.784982 31 C 11.293133 6.619202 13.329903 4.228706 10.867714 32 H 4.795486 4.234895 4.849377 5.688826 5.923085 33 H 3.249923 3.770151 6.103264 4.606544 3.888859 34 H 2.647203 4.478352 5.146708 5.954907 4.132123 35 H 6.301330 4.867799 5.729042 4.859763 6.449890 36 H 5.962633 5.803598 4.329447 6.373684 6.413096 37 H 6.875154 4.699961 5.951093 5.374566 7.496041 38 H 3.674280 5.579253 5.081114 5.526008 3.134633 39 H 4.565077 7.204160 3.375933 7.306897 4.120057 40 H 4.623813 8.522395 2.163736 9.958534 5.918725 41 H 5.530772 9.387012 2.146142 9.745125 5.218661 42 H 1.080783 6.907161 4.801263 8.224966 3.148450 43 H 7.572778 1.081137 9.801651 2.946189 8.439568 44 H 3.133656 8.477949 5.777588 8.568417 1.081138 45 H 9.124885 2.741991 11.319682 2.164045 9.569431 46 H 7.291788 4.025871 8.741357 2.147403 6.972309 47 H 10.867607 5.080312 13.144908 3.409922 10.934151 48 H 9.404350 5.892110 11.020776 3.410621 8.771600 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076828 7.509693 8.385239 33 H 5.713145 4.874025 6.801794 6.111541 6.975795 34 H 7.000944 6.394963 8.217648 7.706357 8.531637 35 H 6.181469 4.657348 7.119069 5.837615 6.974670 36 H 7.658883 6.337284 8.712391 7.570745 8.677049 37 H 6.512630 5.579525 7.609808 6.823976 7.748765 38 H 6.866775 5.143717 7.709738 6.217168 7.430242 39 H 8.701438 6.875655 9.571649 7.939876 9.236346 40 H 11.143488 10.181257 12.367788 11.504592 12.536642 41 H 11.132115 9.361617 12.046494 10.424088 11.727615 42 H 9.259559 8.500330 10.384437 9.711343 10.592610 43 H 2.930686 4.310052 4.262440 5.311576 5.294262 44 H 9.743554 8.175442 10.464911 9.016598 10.134620 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289204 3.308205 0.000000 34 H 9.893617 2.581751 1.778910 0.000000 35 H 8.214408 3.061767 4.276265 4.721825 0.000000 36 H 9.952013 2.503468 4.739551 4.525263 1.775950 37 H 9.055395 2.485877 4.903290 4.856034 1.774447 38 H 8.593763 4.033015 2.558945 3.472683 3.479184 39 H 10.375973 4.297633 4.507113 4.625217 3.482582 40 H 13.885989 4.520494 6.126591 4.666470 6.468025 41 H 12.858016 5.795960 6.572172 6.167062 5.527143 42 H 11.873737 4.722309 3.645271 2.546039 6.707202 43 H 6.628723 5.174051 4.587246 5.244095 5.930403 44 H 11.122575 6.856450 4.778224 5.183673 7.046410 45 H 4.583721 6.844853 5.933902 7.029172 6.640091 46 H 4.599548 5.557029 4.369477 5.879698 3.815380 47 H 2.672352 8.959030 7.700921 9.066301 8.134729 48 H 2.673254 8.037759 6.593833 8.230535 6.064137 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111691 4.656194 2.404073 0.000000 40 H 4.982633 6.195483 6.007734 4.953965 0.000000 41 H 4.493342 6.263688 4.740442 2.502963 4.302240 42 H 6.196786 7.013693 4.498563 5.231609 4.217644 43 H 6.850058 5.677422 6.556465 8.259277 9.366140 44 H 7.088530 8.242253 3.653995 4.478603 6.709393 45 H 7.967777 6.712133 7.406416 9.221612 11.201795 46 H 5.509715 4.980394 4.217270 5.846298 9.405234 47 H 9.697580 8.517967 8.747401 10.634812 13.283762 48 H 7.818283 7.244985 6.297550 7.902994 11.829248 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429833 7.571169 0.000000 44 H 5.425298 4.165325 9.273955 0.000000 45 H 11.588879 9.324076 2.286481 10.236197 0.000000 46 H 8.331311 7.901366 4.774294 7.375347 4.297798 47 H 13.104162 11.225606 4.721099 11.419167 2.461024 48 H 10.349517 10.099087 6.331084 8.962901 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865467 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2640434463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2097387957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2808 2540. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2812 2495. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000779 -0.000001315 -0.000001011 2 9 0.000000536 -0.000000755 0.000000675 3 9 -0.000000491 0.000000915 0.000001784 4 8 -0.000000381 0.000000600 0.000000353 5 7 0.000000267 -0.000000309 0.000001672 6 7 0.000000074 -0.000000183 -0.000000975 7 7 0.000000011 0.000000217 0.000001866 8 7 0.000000309 -0.000000198 0.000002897 9 7 -0.000000531 0.000000555 -0.000002221 10 6 -0.000000015 0.000000071 0.000000430 11 6 0.000000051 -0.000000118 -0.000000477 12 6 0.000000376 -0.000000481 0.000000833 13 6 -0.000000135 0.000000310 0.000000743 14 6 -0.000000346 0.000000445 -0.000000962 15 6 0.000000265 -0.000000482 -0.000000823 16 6 0.000000127 -0.000000128 0.000000898 17 6 -0.000000578 0.000000958 0.000000979 18 6 0.000000317 -0.000000618 -0.000001306 19 6 0.000000013 0.000000072 0.000001213 20 6 -0.000000681 0.000001160 0.000001358 21 6 0.000000523 -0.000000565 0.000002254 22 6 0.000000742 -0.000001255 -0.000001333 23 6 -0.000000345 0.000000724 0.000001442 24 6 0.000000166 -0.000000377 -0.000001493 25 6 0.000000001 0.000000246 0.000002670 26 6 0.000000319 -0.000000783 -0.000001917 27 6 -0.000000299 0.000000246 -0.000001236 28 6 0.000000196 -0.000000586 -0.000001963 29 6 -0.000000531 0.000000517 -0.000001521 30 6 -0.000000249 0.000000099 -0.000001862 31 6 -0.000000160 0.000000424 -0.000002174 32 1 0.000000282 -0.000000484 -0.000000467 33 1 0.000000408 -0.000000572 0.000000637 34 1 0.000000649 -0.000000938 0.000000756 35 1 -0.000000580 0.000000791 -0.000000969 36 1 -0.000000496 0.000000693 -0.000000703 37 1 -0.000000281 0.000000281 -0.000001544 38 1 -0.000000340 0.000000647 0.000000929 39 1 -0.000000774 0.000001286 0.000000910 40 1 0.000000273 -0.000000280 0.000001318 41 1 -0.000000992 0.000001669 0.000001527 42 1 0.000000770 -0.000000965 0.000002169 43 1 0.000000999 -0.000001677 -0.000001555 44 1 -0.000000222 0.000000646 0.000003025 45 1 0.000000692 -0.000001267 -0.000002123 46 1 -0.000000415 0.000000576 -0.000000954 47 1 0.000000423 -0.000000837 -0.000002434 48 1 -0.000000722 0.000001025 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000025 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 16 17 18 58 DE= 6.41D-11 DEPred=-6.00D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00272 0.00347 0.00383 0.00573 Eigenvalues --- 0.00749 0.01013 0.01246 0.01424 0.01516 Eigenvalues --- 0.01812 0.01895 0.01908 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02248 0.02258 0.02270 0.02336 Eigenvalues --- 0.02453 0.02500 0.02513 0.02802 0.04024 Eigenvalues --- 0.04868 0.05123 0.05259 0.05605 0.05665 Eigenvalues --- 0.05690 0.05795 0.06289 0.06624 0.06838 Eigenvalues --- 0.07888 0.08092 0.08412 0.09164 0.12668 Eigenvalues --- 0.14331 0.15160 0.15612 0.15951 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16071 0.16097 0.16293 0.16461 0.17107 Eigenvalues --- 0.17388 0.19727 0.20700 0.21801 0.22167 Eigenvalues --- 0.22645 0.22740 0.23227 0.23889 0.24022 Eigenvalues --- 0.24515 0.24682 0.24904 0.24981 0.25005 Eigenvalues --- 0.25258 0.25646 0.25871 0.26506 0.27352 Eigenvalues --- 0.28172 0.28859 0.29951 0.31428 0.32070 Eigenvalues --- 0.32747 0.33655 0.34227 0.34412 0.34451 Eigenvalues --- 0.34459 0.34617 0.34886 0.35252 0.35343 Eigenvalues --- 0.35366 0.35413 0.35472 0.35525 0.35563 Eigenvalues --- 0.35789 0.35902 0.35948 0.36075 0.36561 Eigenvalues --- 0.37031 0.41260 0.41923 0.42353 0.42808 Eigenvalues --- 0.43687 0.44760 0.45069 0.45377 0.46120 Eigenvalues --- 0.46524 0.46610 0.47246 0.47485 0.47729 Eigenvalues --- 0.48830 0.49288 0.49623 0.49884 0.52338 Eigenvalues --- 0.52811 0.53837 0.55219 0.56806 0.60664 Eigenvalues --- 0.63886 0.66293 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.02384378D-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= 1.42821067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 0.00000 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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=-8.074745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625177 2 9 0 -3.559695 -0.992417 1.760094 3 9 0 -6.957360 -0.900078 -1.465832 4 8 0 -0.770166 0.263983 -1.213840 5 7 0 -2.124548 1.985149 0.756952 6 7 0 1.552753 -1.074007 0.258687 7 7 0 -1.844965 2.693604 -0.358481 8 7 0 -3.712043 3.486069 0.628928 9 7 0 8.602588 0.953161 -1.736076 10 6 0 -1.495267 -0.220717 -0.108246 11 6 0 -0.875460 -1.589153 0.299739 12 6 0 -1.368581 0.791864 1.058034 13 6 0 -2.971496 -0.418796 -0.465680 14 6 0 -0.802954 -2.541055 -0.895479 15 6 0 0.485722 -1.415530 0.911824 16 6 0 -3.933510 -0.789583 0.474209 17 6 0 -3.419598 -0.220230 -1.772637 18 6 0 2.651071 -0.970532 1.080288 19 6 0 -5.275007 -0.957509 0.170320 20 6 0 -4.755528 -0.378309 -2.129772 21 6 0 -3.245016 2.459675 1.321360 22 6 0 2.405817 -1.244614 2.403391 23 6 0 -5.663424 -0.744454 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825474 3.582295 -0.389092 26 6 0 5.135062 -0.651200 1.222377 27 6 0 3.973693 -0.098892 -0.824880 28 6 0 6.336397 -0.258360 0.654166 29 6 0 5.169948 0.295139 -1.404327 30 6 0 6.359044 0.218733 -0.665137 31 6 0 7.595654 0.623396 -1.255836 32 1 0 -1.536794 -2.013755 1.062283 33 1 0 -0.316011 1.058767 1.178585 34 1 0 -1.745610 0.384613 1.994848 35 1 0 -0.130036 -2.139154 -1.654281 36 1 0 -1.793310 -2.675595 -1.338450 37 1 0 -0.428782 -3.517769 -0.577789 38 1 0 -0.977618 1.215312 -1.288389 39 1 0 -2.687371 0.059895 -2.521817 40 1 0 -5.989043 -1.241727 0.934555 41 1 0 -5.094200 -0.222241 -3.148235 42 1 0 -3.669170 2.037189 2.221188 43 1 0 3.088557 -1.220886 3.241340 44 1 0 -2.892437 4.325219 -1.171677 45 1 0 5.134696 -1.033750 2.238167 46 1 0 3.046427 -0.042690 -1.385091 47 1 0 7.259823 -0.323016 1.220651 48 1 0 5.191900 0.663969 -2.424855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998662 3.454250 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809288 7 N 5.875053 4.584258 6.346445 2.791038 1.350654 8 N 7.092631 4.621644 5.844518 4.736272 2.188445 9 N 9.346786 12.803500 15.672253 9.412556 11.061267 10 C 3.817814 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594708 2.911619 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129161 6.394906 2.823237 4.996365 15 C 1.750012 4.154995 7.830608 2.986045 4.289768 16 C 5.229889 1.354393 3.594390 3.737145 3.324369 17 C 6.229943 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300222 5.625579 19 C 6.547653 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880425 3.494059 5.730434 4.168115 1.341335 22 C 1.713245 6.005394 10.136995 5.044511 5.802270 23 C 7.499473 3.596134 1.341947 4.996552 4.857506 24 C 3.976784 7.614472 11.074622 5.077647 6.584728 25 C 7.019102 5.107453 6.190599 3.989448 2.087004 26 C 4.705459 8.718048 12.390121 6.453250 7.737499 27 C 4.965800 8.014512 10.979100 4.773590 6.635808 28 C 6.079603 9.984716 13.477024 7.366514 8.753942 29 C 6.284877 9.374328 12.186219 5.943249 7.793390 30 C 6.760909 10.282510 13.387288 7.150437 8.781452 31 C 8.185865 11.668269 14.634046 8.373642 10.019382 32 H 2.798471 2.371117 6.083928 3.310068 4.053384 33 H 3.250926 3.881623 7.411986 2.561569 2.075275 34 H 3.284152 2.289591 6.386633 3.355849 2.058567 35 H 4.397637 4.973482 6.941410 2.525633 5.177065 36 H 4.823170 3.943878 5.462243 3.115040 5.120836 37 H 3.893223 4.652495 7.089659 3.850032 5.910944 38 H 5.149722 4.564476 6.345366 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843657 40 H 6.965187 2.577868 2.610790 5.841185 5.037717 41 H 8.341818 5.199959 2.600252 4.761887 5.379767 42 H 5.772678 3.066448 5.747508 4.831966 2.128979 43 H 2.450477 6.815096 11.098686 6.078092 6.605097 44 H 7.962774 6.108828 6.626753 4.582515 3.128129 45 H 4.438876 8.707623 12.647344 6.961886 8.000273 46 H 4.889543 7.378009 10.040786 3.832721 5.953105 47 H 6.784794 10.853620 14.480279 8.411423 9.675177 48 H 7.108405 9.841129 12.287005 6.096948 8.087016 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601886 10.680743 12.792928 0.000000 10 C 3.186404 2.945874 4.381527 10.295363 0.000000 11 C 2.482595 4.440181 5.823440 10.022040 1.556673 12 C 3.557334 2.418692 3.596482 10.356510 1.549703 13 C 4.628481 3.311737 4.122445 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068782 2.546174 15 C 1.296835 4.891908 6.459639 8.860338 2.528328 16 C 5.497856 4.145840 4.284179 12.848201 2.570581 17 C 5.438702 3.601352 4.426024 12.079368 2.544257 18 C 1.375514 5.975809 7.781661 6.859523 4.378009 19 C 6.829326 5.037405 4.732712 14.137633 3.860945 20 C 6.781087 4.587538 4.861348 13.430081 3.839362 21 C 6.052666 2.199257 1.323277 12.328147 3.505694 22 C 2.314428 6.419240 7.934500 7.769516 4.751331 23 C 7.358994 5.198169 4.985514 14.378779 4.327197 24 C 2.448084 6.695868 8.660630 5.392016 5.477351 25 C 6.424145 1.323671 1.353376 11.803699 4.038715 26 C 3.733685 7.899848 9.784705 4.832200 6.776219 27 C 2.825936 6.470884 8.604419 4.833608 5.517058 28 C 4.868772 8.756382 10.723457 3.509510 7.868778 29 C 4.210021 7.487017 9.654321 3.510850 6.809627 30 C 5.062120 8.574660 10.666625 2.592255 7.886283 31 C 6.456904 9.706508 11.815720 1.163310 9.201866 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981143 2.715321 4.210339 9.383379 2.164176 34 H 4.002627 3.298404 3.918115 11.014910 2.202748 35 H 2.761479 5.289200 7.048897 9.264331 2.816822 36 H 4.038820 5.458142 6.746719 11.018197 2.762002 37 H 3.255479 6.374545 7.828774 10.143791 3.496915 38 H 3.746626 1.949966 4.038505 9.594243 1.929476 39 H 5.195728 3.510854 4.766111 11.352466 2.706507 40 H 7.573877 5.859365 5.256443 14.995516 4.724819 41 H 7.517620 5.180967 5.470730 13.819470 4.711035 42 H 6.387443 3.226964 2.153227 12.939517 3.905157 43 H 3.358048 7.254073 8.673424 7.739877 5.764678 44 H 7.138438 2.102535 2.148978 11.992702 4.873243 45 H 4.092710 8.327750 10.063956 5.636373 7.079766 46 H 2.448812 5.697977 7.885767 5.655603 4.721124 47 H 5.836095 9.720639 11.629321 3.489109 8.855961 48 H 4.844104 7.609651 9.827005 3.491539 7.132149 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389094 5.857277 4.277907 2.217011 19 C 4.446543 4.371328 2.449668 4.862387 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394751 22 C 3.912906 4.494809 6.150532 4.781162 2.437365 23 C 5.072287 5.065909 2.795582 5.187936 6.518951 24 C 4.922753 5.507432 6.977037 5.317694 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152836 6.663844 8.283709 6.581558 4.721971 27 C 5.196145 5.733995 6.961825 5.365212 4.112859 28 C 7.342174 7.786705 9.376390 7.653916 5.969575 29 C 6.557541 7.004450 8.226413 6.631627 5.498446 30 C 7.519141 7.938135 9.354422 7.678783 6.297105 31 C 8.892410 9.259584 10.647778 8.982217 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743411 1.088863 2.863994 4.219256 3.064685 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600132 4.902580 40 H 5.164535 5.049693 3.426873 5.650911 6.477137 41 H 5.617361 5.709759 3.426457 5.372765 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558671 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419740 4.447285 4.796912 7.182475 6.979193 45 H 6.339396 6.856982 8.567340 6.880944 4.849526 46 H 4.539977 5.114454 6.099358 4.615114 3.703743 47 H 8.284564 8.701653 10.369801 8.625896 6.868581 48 H 7.022309 7.428781 8.464738 6.967743 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825561 4.137983 4.716578 22 C 6.641977 7.240443 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082676 25 C 4.591987 4.089789 7.271854 5.188735 4.737241 26 C 9.100434 9.074032 2.508461 10.467578 10.446777 27 C 8.042918 7.454778 2.477650 9.341632 8.830635 28 C 10.285211 10.053371 3.777618 11.642493 11.436587 29 C 9.358336 8.612871 3.757656 10.636998 9.974712 30 C 10.404397 9.850943 4.267309 11.723169 11.226546 31 C 11.743559 11.059591 5.696226 13.045578 12.422515 32 H 2.754754 3.846876 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596010 5.447349 5.720116 34 H 2.911698 4.166775 4.690804 4.193667 5.162765 35 H 4.562699 3.810183 4.071622 5.585355 4.972107 36 H 3.379826 2.976936 5.339481 4.165384 3.831247 37 H 4.564297 4.609382 4.327023 5.531772 5.566471 38 H 3.982920 2.873767 4.853446 5.031554 4.185708 39 H 3.354198 1.084388 6.521956 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333534 4.594438 7.091790 3.969003 5.093688 43 H 7.559924 8.276313 2.219058 8.913458 9.544027 44 H 5.473023 4.615210 7.990420 5.948514 5.149003 45 H 9.241402 9.482843 2.740998 10.613375 10.831668 46 H 7.261842 6.480060 2.663699 8.514838 7.844596 47 H 11.227892 11.091454 4.656133 12.594751 12.473855 48 H 9.684549 8.681307 4.627465 10.905057 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711973 8.829526 0.000000 24 C 7.839966 2.537070 9.741534 0.000000 25 C 2.088525 7.646137 5.229486 7.986501 0.000000 26 C 8.939410 3.032444 11.055538 1.403270 9.159118 27 C 7.953764 3.767312 9.664049 1.403350 7.744011 28 C 9.981801 4.413836 12.143821 2.424843 9.988939 29 C 9.106382 4.950755 10.886205 2.425339 8.704187 30 C 10.060117 5.213948 12.070569 2.799762 9.784944 31 C 11.293095 6.619200 13.329901 4.228706 10.867670 32 H 4.795489 4.234894 4.849375 5.688827 5.923087 33 H 3.249923 3.770153 6.103264 4.606525 3.888858 34 H 2.647204 4.478351 5.146706 5.954892 4.132124 35 H 6.301330 4.867797 5.729048 4.859769 6.449889 36 H 5.962636 5.803597 4.329452 6.373689 6.413098 37 H 6.875156 4.699959 5.951096 5.374576 7.496042 38 H 3.674278 5.579257 5.081117 5.525998 3.134632 39 H 4.565076 7.204164 3.375933 7.306899 4.120059 40 H 4.623816 8.522391 2.163736 9.958529 5.918732 41 H 5.530771 9.387015 2.146142 9.745127 5.218666 42 H 1.080783 6.907162 4.801261 8.224949 3.148450 43 H 7.572780 1.081137 9.801651 2.946187 8.439570 44 H 3.133656 8.477950 5.777596 8.568395 1.081138 45 H 9.124918 2.741996 11.319684 2.164045 9.569465 46 H 7.291705 4.025866 8.741348 2.147403 6.972213 47 H 10.867619 5.080314 13.144910 3.409922 10.934164 48 H 9.404267 5.892105 11.020769 3.410621 8.771502 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811451 6.131358 8.076826 7.509697 8.385240 33 H 5.713151 4.873971 6.801792 6.111489 6.975767 34 H 7.000947 6.394924 8.217644 7.706318 8.531615 35 H 6.181459 4.657378 7.119064 5.837644 6.974682 36 H 7.658874 6.337308 8.712387 7.570770 8.677059 37 H 6.512617 5.579566 7.609804 6.824017 7.748784 38 H 6.866781 5.143681 7.709738 6.217132 7.430224 39 H 8.701443 6.875651 9.571653 7.939872 9.236347 40 H 11.143486 10.181246 12.367785 11.504581 12.536634 41 H 11.132119 9.361617 12.046498 10.424089 11.727618 42 H 9.259566 8.500277 10.384434 9.711287 10.592579 43 H 2.930689 4.310044 4.262440 5.311567 5.294257 44 H 9.743561 8.175375 10.464907 9.016524 10.134579 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289173 3.308206 0.000000 34 H 9.893593 2.581753 1.778910 0.000000 35 H 8.214422 3.061767 4.276262 4.721824 0.000000 36 H 9.952026 2.503468 4.739550 4.525264 1.775950 37 H 9.055417 2.485877 4.903289 4.856035 1.774447 38 H 8.593743 4.033015 2.558944 3.472681 3.479183 39 H 10.375974 4.297631 4.507113 4.625215 3.482585 40 H 13.885981 4.520493 6.126591 4.666468 6.468030 41 H 12.858020 5.795957 6.572172 6.167060 5.527149 42 H 11.873700 4.722312 3.645272 2.546040 6.707203 43 H 6.628718 5.174051 4.587249 5.244095 5.930402 44 H 11.122527 6.856452 4.778223 5.183674 7.046409 45 H 4.583722 6.844845 5.933931 7.029194 6.640066 46 H 4.599549 5.557036 4.369397 5.879642 3.815434 47 H 2.672353 8.959027 7.700931 9.066308 8.134716 48 H 2.673254 8.037765 6.593764 8.230483 6.064180 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656195 2.404076 0.000000 40 H 4.982640 6.195486 6.007736 4.953965 0.000000 41 H 4.493344 6.263691 4.740446 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231607 4.217644 43 H 6.850057 5.677419 6.556469 8.259281 9.366136 44 H 7.088532 8.242254 3.653994 4.478606 6.709402 45 H 7.967754 6.712097 7.406434 9.221618 11.201795 46 H 5.509756 4.980460 4.217210 5.846289 9.405219 47 H 9.697569 8.517950 8.747410 10.634818 13.283761 48 H 7.818320 7.245043 6.297499 7.902987 11.829234 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429836 7.571171 0.000000 44 H 5.425305 4.165325 9.273957 0.000000 45 H 11.588882 9.324109 2.286496 10.236232 0.000000 46 H 8.331309 7.901290 4.774284 7.375247 4.297798 47 H 13.104167 11.225619 4.721103 11.419181 2.461025 48 H 10.349517 10.099010 6.331074 8.962795 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644328474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101281935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3616 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2005 1583. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000799 -0.000001326 -0.000001050 2 9 0.000000541 -0.000000763 0.000000642 3 9 -0.000000419 0.000000917 0.000001805 4 8 -0.000000301 0.000000566 0.000000470 5 7 0.000000461 -0.000000394 0.000001639 6 7 0.000000103 -0.000000170 -0.000001019 7 7 -0.000000085 0.000000227 0.000001929 8 7 0.000000295 -0.000000231 0.000002828 9 7 -0.000000464 0.000000572 -0.000002236 10 6 -0.000000019 0.000000095 0.000000338 11 6 0.000000014 -0.000000102 -0.000000484 12 6 0.000000354 -0.000000479 0.000000871 13 6 -0.000000145 0.000000313 0.000000770 14 6 -0.000000340 0.000000430 -0.000000985 15 6 0.000000207 -0.000000468 -0.000000723 16 6 0.000000074 -0.000000131 0.000000908 17 6 -0.000000551 0.000000943 0.000000994 18 6 0.000000291 -0.000000647 -0.000001296 19 6 0.000000142 0.000000063 0.000001301 20 6 -0.000000669 0.000001178 0.000001338 21 6 0.000000448 -0.000000469 0.000002211 22 6 0.000000748 -0.000001232 -0.000001361 23 6 -0.000000476 0.000000716 0.000001379 24 6 0.000000130 -0.000000376 -0.000001483 25 6 -0.000000016 0.000000312 0.000002709 26 6 0.000000418 -0.000000743 -0.000001898 27 6 -0.000000197 0.000000260 -0.000001362 28 6 0.000000232 -0.000000508 -0.000002126 29 6 -0.000000399 0.000000491 -0.000001456 30 6 -0.000000173 0.000000123 -0.000001886 31 6 -0.000000527 0.000000300 -0.000002025 32 1 0.000000289 -0.000000485 -0.000000477 33 1 0.000000423 -0.000000591 0.000000638 34 1 0.000000659 -0.000000912 0.000000762 35 1 -0.000000576 0.000000789 -0.000000979 36 1 -0.000000490 0.000000695 -0.000000702 37 1 -0.000000287 0.000000286 -0.000001537 38 1 -0.000000416 0.000000645 0.000000901 39 1 -0.000000789 0.000001301 0.000000887 40 1 0.000000242 -0.000000283 0.000001300 41 1 -0.000000989 0.000001673 0.000001516 42 1 0.000000794 -0.000000991 0.000002188 43 1 0.000000978 -0.000001700 -0.000001524 44 1 -0.000000214 0.000000626 0.000003046 45 1 0.000000695 -0.000001231 -0.000002093 46 1 -0.000000422 0.000000552 -0.000000955 47 1 0.000000365 -0.000000822 -0.000002425 48 1 -0.000000736 0.000000983 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001023 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 0.000000029 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 16 17 18 59 DE= -5.28D-11 DEPred=-8.07D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00255 0.00356 0.00379 0.00579 Eigenvalues --- 0.00744 0.01018 0.01294 0.01426 0.01516 Eigenvalues --- 0.01811 0.01894 0.01915 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02199 0.02214 0.02222 Eigenvalues --- 0.02244 0.02248 0.02258 0.02270 0.02347 Eigenvalues --- 0.02455 0.02498 0.02514 0.02805 0.04026 Eigenvalues --- 0.04869 0.05118 0.05262 0.05615 0.05665 Eigenvalues --- 0.05690 0.05803 0.06330 0.06642 0.06854 Eigenvalues --- 0.07906 0.08119 0.08436 0.09166 0.12664 Eigenvalues --- 0.14422 0.15222 0.15576 0.15955 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16014 Eigenvalues --- 0.16068 0.16095 0.16296 0.16465 0.17105 Eigenvalues --- 0.17426 0.19730 0.20650 0.21873 0.22170 Eigenvalues --- 0.22659 0.22757 0.23218 0.23900 0.24035 Eigenvalues --- 0.24531 0.24676 0.24904 0.24982 0.25012 Eigenvalues --- 0.25251 0.25649 0.25873 0.26509 0.27356 Eigenvalues --- 0.28178 0.28871 0.29955 0.31427 0.32087 Eigenvalues --- 0.32755 0.33687 0.34224 0.34407 0.34452 Eigenvalues --- 0.34464 0.34617 0.34884 0.35244 0.35342 Eigenvalues --- 0.35366 0.35425 0.35478 0.35524 0.35566 Eigenvalues --- 0.35790 0.35901 0.35956 0.36080 0.36549 Eigenvalues --- 0.37021 0.41262 0.41852 0.42348 0.42818 Eigenvalues --- 0.43649 0.44790 0.45078 0.45401 0.46173 Eigenvalues --- 0.46529 0.46692 0.47332 0.47485 0.47780 Eigenvalues --- 0.48857 0.49309 0.49649 0.49884 0.52330 Eigenvalues --- 0.52792 0.53862 0.55252 0.56797 0.60703 Eigenvalues --- 0.63912 0.66337 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.05186705D-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: 0.39216 0.60784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 0.00000 -0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 -0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 0.00000 -0.00000 2.64979 R50 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1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12138 0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 -0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A41 2.15559 -0.00000 -0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 0.00000 -0.00000 0.00000 0.00000 2.13202 A43 2.05654 0.00000 0.00000 -0.00000 0.00000 2.05654 A44 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A45 2.00190 -0.00000 -0.00000 0.00000 -0.00000 2.00189 A46 2.07383 -0.00000 -0.00000 0.00000 -0.00000 2.07383 A47 2.20737 0.00000 0.00000 -0.00000 0.00000 2.20737 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11173 0.00000 0.00000 0.00000 0.00000 2.11173 A50 2.12265 -0.00000 -0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 -0.00000 -0.00000 0.00000 -0.00000 2.12271 A53 2.09364 0.00000 0.00000 -0.00000 0.00000 2.09364 A54 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A55 2.14108 -0.00000 -0.00000 0.00000 -0.00000 2.14107 A56 2.21474 0.00000 0.00000 -0.00000 0.00000 2.21474 A57 1.92171 0.00000 0.00000 -0.00000 0.00000 1.92171 A58 2.10959 -0.00000 -0.00000 -0.00000 -0.00000 2.10959 A59 2.25182 0.00000 0.00000 0.00000 0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A62 2.12864 -0.00000 -0.00000 -0.00000 -0.00000 2.12864 A63 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 0.00000 2.08185 A65 2.07609 -0.00000 -0.00000 0.00000 -0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 0.00000 -0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A71 2.07593 -0.00000 -0.00000 -0.00000 -0.00000 2.07593 A72 2.10788 -0.00000 0.00000 0.00000 0.00000 2.10788 A73 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0.00000 -2.98597 D43 1.21636 -0.00000 0.00000 -0.00000 0.00000 1.21636 D44 -0.89328 0.00000 0.00000 0.00000 0.00000 -0.89328 D45 -0.88319 0.00000 0.00000 0.00000 0.00000 -0.88319 D46 -2.96405 -0.00000 0.00000 -0.00000 0.00000 -2.96405 D47 1.20950 -0.00000 0.00000 -0.00000 0.00000 1.20950 D48 -3.05105 -0.00000 -0.00000 0.00000 0.00000 -3.05105 D49 0.08116 -0.00000 0.00000 0.00000 0.00000 0.08116 D50 1.16226 -0.00000 0.00000 0.00000 0.00000 1.16226 D51 -1.98872 -0.00000 0.00000 0.00000 0.00000 -1.98872 D52 -0.94911 0.00000 -0.00000 0.00000 -0.00000 -0.94911 D53 2.18309 0.00000 0.00000 0.00000 0.00000 2.18309 D54 1.11616 -0.00000 -0.00000 0.00000 0.00000 1.11616 D55 -0.98184 -0.00000 -0.00000 0.00000 0.00000 -0.98184 D56 -3.07523 -0.00000 -0.00000 0.00000 0.00000 -3.07523 D57 -1.05121 0.00000 -0.00000 0.00000 0.00000 -1.05121 D58 3.13397 0.00000 -0.00000 0.00000 -0.00000 3.13397 D59 1.04058 0.00000 -0.00000 0.00000 0.00000 1.04058 D60 -3.12094 -0.00000 -0.00000 0.00000 0.00000 -3.12094 D61 1.06424 -0.00000 -0.00000 0.00000 0.00000 1.06424 D62 -1.02915 -0.00000 -0.00000 0.00000 0.00000 -1.02915 D63 1.88277 -0.00000 -0.00001 0.00000 -0.00001 1.88276 D64 -1.24488 -0.00000 -0.00001 0.00000 -0.00001 -1.24488 D65 -2.23599 -0.00000 -0.00001 0.00000 -0.00001 -2.23599 D66 0.91955 -0.00000 -0.00001 0.00000 -0.00001 0.91954 D67 -0.15137 -0.00000 -0.00001 0.00000 -0.00001 -0.15137 D68 3.00417 -0.00000 -0.00001 0.00000 -0.00001 3.00417 D69 -0.00542 -0.00000 0.00000 -0.00000 0.00000 -0.00542 D70 3.12792 0.00000 0.00000 -0.00000 0.00000 3.12792 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00464 0.00000 0.00000 -0.00000 -0.00000 -0.00464 D73 -3.13024 0.00000 -0.00000 0.00000 -0.00000 -3.13024 D74 0.01816 -0.00000 -0.00000 0.00000 -0.00000 0.01816 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13226 -0.00000 0.00000 0.00000 0.00000 -3.13226 D77 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D78 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 -0.00000 -0.00000 0.00000 -0.00000 0.00307 D80 -3.13599 -0.00000 -0.00000 0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 -0.00000 -0.00000 -0.00000 3.13560 D84 -0.00642 0.00000 0.00000 -0.00000 -0.00000 -0.00642 D85 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D86 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D87 3.12968 0.00000 0.00000 -0.00000 0.00000 3.12968 D88 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00077 D89 -2.96253 -0.00000 -0.00003 -0.00000 -0.00003 -2.96255 D90 0.18148 -0.00000 -0.00003 -0.00000 -0.00003 0.18145 D91 0.19484 -0.00000 -0.00003 -0.00000 -0.00003 0.19481 D92 -2.94434 -0.00000 -0.00003 -0.00000 -0.00003 -2.94437 D93 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D94 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 -0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 -0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 -0.00000 -0.00000 -0.00000 -3.13075 D102 0.02424 -0.00000 -0.00000 -0.00000 -0.00000 0.02424 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 -0.00000 -0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D106 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 -0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 -0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 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=-1.234971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625175 2 9 0 -3.559696 -0.992425 1.760090 3 9 0 -6.957357 -0.900079 -1.465841 4 8 0 -0.770165 0.263994 -1.213834 5 7 0 -2.124555 1.985148 0.756963 6 7 0 1.552755 -1.074005 0.258685 7 7 0 -1.844975 2.693608 -0.358467 8 7 0 -3.712055 3.486063 0.628944 9 7 0 8.602595 0.953140 -1.736083 10 6 0 -1.495268 -0.220712 -0.108244 11 6 0 -0.875458 -1.589149 0.299736 12 6 0 -1.368586 0.791864 1.058041 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802950 -2.541046 -0.895486 15 6 0 0.485723 -1.415526 0.911822 16 6 0 -3.933510 -0.789586 0.474204 17 6 0 -3.419596 -0.220222 -1.772638 18 6 0 2.651072 -0.970529 1.080287 19 6 0 -5.275007 -0.957513 0.170313 20 6 0 -4.755525 -0.378302 -2.129776 21 6 0 -3.245025 2.459668 1.321372 22 6 0 2.405817 -1.244610 2.403390 23 6 0 -5.663422 -0.744453 -1.145943 24 6 0 3.937304 -0.573022 0.495448 25 6 0 -2.825487 3.582295 -0.389075 26 6 0 5.135060 -0.651170 1.222387 27 6 0 3.973701 -0.098926 -0.824893 28 6 0 6.336396 -0.258335 0.654174 29 6 0 5.169957 0.295098 -1.404343 30 6 0 6.359049 0.218722 -0.665142 31 6 0 7.595660 0.623379 -1.255842 32 1 0 -1.536792 -2.013755 1.062278 33 1 0 -0.316015 1.058769 1.178593 34 1 0 -1.745613 0.384608 1.994852 35 1 0 -0.130033 -2.139141 -1.654287 36 1 0 -1.793306 -2.675586 -1.338458 37 1 0 -0.428777 -3.517760 -0.577799 38 1 0 -0.977622 1.215322 -1.288382 39 1 0 -2.687368 0.059908 -2.521816 40 1 0 -5.989043 -1.241736 0.934546 41 1 0 -5.094196 -0.222231 -3.148239 42 1 0 -3.669177 2.037177 2.221200 43 1 0 3.088556 -1.220884 3.241340 44 1 0 -2.892452 4.325222 -1.171658 45 1 0 5.134690 -1.033690 2.238188 46 1 0 3.046439 -0.042748 -1.385113 47 1 0 7.259818 -0.322967 1.220668 48 1 0 5.191914 0.663901 -2.424880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266649 6.300787 0.000000 5 N 4.998657 3.454249 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058515 4.809294 7 N 5.875049 4.584255 6.346441 2.791038 1.350654 8 N 7.092625 4.621640 5.844514 4.736273 2.188445 9 N 9.346787 12.803506 15.672254 9.412560 11.061287 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594703 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129160 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247900 9.940304 4.300222 5.625583 19 C 6.547653 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880419 3.494057 5.730433 4.168116 1.341335 22 C 1.713245 6.005396 10.136995 5.044508 5.802269 23 C 7.499472 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614475 11.074623 5.077648 6.584737 25 C 7.019098 5.107449 6.190594 3.989449 2.087005 26 C 4.705459 8.718048 12.390120 6.453246 7.737493 27 C 4.965801 8.014521 10.979103 4.773600 6.635840 28 C 6.079603 9.984717 13.477024 7.366512 8.753941 29 C 6.284878 9.374337 12.186221 5.943258 7.793422 30 C 6.760910 10.282515 13.387289 7.150441 8.781468 31 C 8.185866 11.668275 14.634047 8.373646 10.019400 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250921 3.881623 7.411986 2.561568 2.075275 34 H 3.284147 2.289591 6.386634 3.355848 2.058567 35 H 4.397639 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943877 5.462241 3.115041 5.120836 37 H 3.893227 4.652494 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345364 0.976535 2.468101 39 H 6.423642 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379767 42 H 5.772672 3.066447 5.747510 4.831967 2.128979 43 H 2.450476 6.815097 11.098686 6.078089 6.605096 44 H 7.962770 6.108824 6.626746 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961879 8.000253 46 H 4.889544 7.378022 10.040790 3.832739 5.953153 47 H 6.784793 10.853618 14.480278 8.411418 9.675168 48 H 7.108406 9.841142 12.287008 6.096962 8.087060 6 7 8 9 10 6 N 0.000000 7 N 5.110807 0.000000 8 N 6.974922 2.255872 0.000000 9 N 7.601885 10.680766 12.792954 0.000000 10 C 3.186407 2.945874 4.381527 10.295369 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557340 2.418693 3.596482 10.356523 1.549703 13 C 4.628483 3.311735 4.122443 11.724150 1.531746 14 C 3.005606 5.364309 6.863879 10.068774 2.546174 15 C 1.296835 4.891909 6.459639 8.860337 2.528328 16 C 5.497858 4.145837 4.284176 12.848205 2.570581 17 C 5.438703 3.601350 4.426023 12.079370 2.544257 18 C 1.375514 5.975815 7.781666 6.859524 4.378010 19 C 6.829327 5.037402 4.732709 14.137636 3.860945 20 C 6.781087 4.587534 4.861346 13.430082 3.839362 21 C 6.052672 2.199257 1.323277 12.328169 3.505694 22 C 2.314428 6.419240 7.934500 7.769517 4.751330 23 C 7.358994 5.198166 4.985511 14.378780 4.327197 24 C 2.448084 6.695879 8.660641 5.392016 5.477354 25 C 6.424152 1.323671 1.353376 11.803726 4.038715 26 C 3.733687 7.899843 9.784698 4.832200 6.776217 27 C 2.825934 6.470919 8.604455 4.833608 5.517068 28 C 4.868773 8.756383 10.723457 3.509510 7.868777 29 C 4.210019 7.487054 9.654360 3.510851 6.809637 30 C 5.062120 8.574678 10.666645 2.592255 7.886287 31 C 6.456904 9.706529 11.815744 1.163311 9.201871 32 H 3.327791 4.926740 5.930223 10.928882 2.141693 33 H 2.981150 2.715322 4.210340 9.383395 2.164176 34 H 4.002632 3.298404 3.918115 11.014923 2.202748 35 H 2.761476 5.289201 7.048898 9.264323 2.816822 36 H 4.038818 5.458141 6.746717 11.018190 2.762002 37 H 3.255475 6.374545 7.828773 10.143779 3.496915 38 H 3.746630 1.949967 4.038506 9.594255 1.929475 39 H 5.195728 3.510852 4.766111 11.352467 2.706507 40 H 7.573878 5.859361 5.256438 14.995520 4.724819 41 H 7.517619 5.180963 5.470728 13.819470 4.711035 42 H 6.387448 3.226964 2.153227 12.939536 3.905157 43 H 3.358048 7.254074 8.673423 7.739880 5.764677 44 H 7.138445 2.102534 2.148978 11.992732 4.873242 45 H 4.092715 8.327730 10.063932 5.636372 7.079761 46 H 2.448807 5.698032 7.885821 5.655603 4.721140 47 H 5.836097 9.720630 11.629310 3.489109 8.855958 48 H 4.844101 7.609703 9.827060 3.491539 7.132163 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389097 5.857278 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801198 2.524270 3.399105 5.990437 5.394751 22 C 3.912906 4.494808 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507440 6.977039 5.317691 3.577232 25 C 5.569642 3.464566 4.004484 6.468572 6.134710 26 C 6.152838 6.663840 8.283708 6.581564 4.721972 27 C 5.196143 5.734019 6.961832 5.365196 4.112858 28 C 7.342175 7.786705 9.376389 7.653920 5.969576 29 C 6.557539 7.004474 8.226420 6.631612 5.498445 30 C 7.519140 7.938147 9.354425 7.678776 6.297105 31 C 8.892409 9.259597 10.647782 8.982210 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064686 35 H 2.162488 4.181092 3.527931 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416168 2.706048 3.780896 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558671 43 H 4.949956 5.355750 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339401 6.856966 8.567336 6.880960 4.849529 46 H 4.539972 5.114491 6.099369 4.615087 3.703740 47 H 8.284567 8.701646 10.369799 8.625904 6.868582 48 H 7.022305 7.428813 8.464747 6.967721 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427733 4.096973 6.825565 4.137981 4.716578 22 C 6.641977 7.240442 1.373270 8.004005 8.519677 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591984 4.089786 7.271860 5.188730 4.737237 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042925 7.454782 2.477650 9.341638 8.830638 28 C 10.285212 10.053370 3.777619 11.642493 11.436586 29 C 9.358343 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743564 11.059593 5.696226 13.045581 12.422516 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690807 4.193668 5.162766 35 H 4.562698 3.810181 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165382 3.831245 37 H 4.564296 4.609381 4.327021 5.531770 5.566469 38 H 3.982918 2.873765 4.853449 5.031552 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594440 7.091793 3.969004 5.093690 43 H 7.559925 8.276312 2.219058 8.913459 9.544026 44 H 5.473018 4.615206 7.990426 5.948508 5.148997 45 H 9.241400 9.482840 2.741000 10.613373 10.831666 46 H 7.261853 6.480067 2.663699 8.514846 7.844601 47 H 11.227890 11.091452 4.656133 12.594749 12.473853 48 H 9.684558 8.681313 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711972 8.829526 0.000000 24 C 7.839975 2.537071 9.741535 0.000000 25 C 2.088525 7.646137 5.229481 7.986513 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159113 27 C 7.953796 3.767315 9.664053 1.403350 7.744049 28 C 9.981800 4.413836 12.143820 2.424843 9.988940 29 C 9.106416 4.950757 10.886209 2.425339 8.704227 30 C 10.060135 5.213949 12.070571 2.799763 9.784965 31 C 11.293115 6.619202 13.329902 4.228706 10.867694 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606534 3.888858 34 H 2.647203 4.478351 5.146708 5.954899 4.132124 35 H 6.301331 4.867798 5.729046 4.859765 6.449890 36 H 5.962635 5.803598 4.329450 6.373687 6.413096 37 H 6.875155 4.699960 5.951095 5.374571 7.496041 38 H 3.674279 5.579256 5.081115 5.526004 3.134633 39 H 4.565077 7.204162 3.375933 7.306899 4.120057 40 H 4.623814 8.522393 2.163736 9.958532 5.918727 41 H 5.530772 9.387014 2.146142 9.745127 5.218663 42 H 1.080783 6.907161 4.801263 8.224957 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439570 44 H 3.133656 8.477951 5.777590 8.568407 1.081138 45 H 9.124896 2.741993 11.319683 2.164045 9.569444 46 H 7.291753 4.025869 8.741354 2.147403 6.972269 47 H 10.867609 5.080313 13.144909 3.409922 10.934154 48 H 9.404314 5.892108 11.020774 3.410621 8.771559 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509695 8.385239 33 H 5.713145 4.874001 6.801791 6.111518 6.975781 34 H 7.000943 6.394946 8.217644 7.706339 8.531626 35 H 6.181465 4.657360 7.119068 5.837627 6.974676 36 H 7.658880 6.337294 8.712390 7.570755 8.677053 37 H 6.512626 5.579542 7.609808 6.823994 7.748774 38 H 6.866778 5.143702 7.709738 6.217153 7.430234 39 H 8.701441 6.875654 9.571652 7.939875 9.236347 40 H 11.143486 10.181252 12.367786 11.504587 12.536638 41 H 11.132117 9.361618 12.046496 10.424089 11.727618 42 H 9.259558 8.500306 10.384432 9.711317 10.592594 43 H 2.930687 4.310049 4.262440 5.311573 5.294260 44 H 9.743556 8.175414 10.464908 9.016567 10.134602 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289189 3.308206 0.000000 34 H 9.893605 2.581752 1.778910 0.000000 35 H 8.214414 3.061767 4.276263 4.721824 0.000000 36 H 9.952018 2.503468 4.739550 4.525264 1.775950 37 H 9.055405 2.485877 4.903290 4.856034 1.774447 38 H 8.593755 4.033015 2.558945 3.472682 3.479184 39 H 10.375975 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666469 6.468028 41 H 12.858019 5.795958 6.572172 6.167061 5.527147 42 H 11.873718 4.722311 3.645271 2.546039 6.707203 43 H 6.628721 5.174051 4.587248 5.244094 5.930402 44 H 11.122554 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844850 5.933912 7.029179 6.640082 46 H 4.599549 5.557032 4.369442 5.879674 3.815402 47 H 2.672353 8.959029 7.700923 9.066301 8.134724 48 H 2.673254 8.037761 6.593802 8.230512 6.064155 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656194 2.404074 0.000000 40 H 4.982638 6.195485 6.007734 4.953965 0.000000 41 H 4.493343 6.263690 4.740443 2.502964 4.302240 42 H 6.196789 7.013695 4.498563 5.231610 4.217645 43 H 6.850057 5.677420 6.556469 8.259279 9.366137 44 H 7.088530 8.242253 3.653995 4.478604 6.709396 45 H 7.967769 6.712120 7.406423 9.221615 11.201794 46 H 5.509732 4.980421 4.217246 5.846296 9.405228 47 H 9.697576 8.517962 8.747404 10.634815 13.283761 48 H 7.818298 7.245010 6.297529 7.902992 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429835 7.571169 0.000000 44 H 5.425300 4.165325 9.273958 0.000000 45 H 11.588881 9.324086 2.286486 10.236210 0.000000 46 H 8.331312 7.901333 4.774290 7.375306 4.297798 47 H 13.104165 11.225608 4.721101 11.419171 2.461025 48 H 10.349518 10.099053 6.331081 8.962857 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642204021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099157513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2749 1890. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 3 cycles NFock= 3 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 0.000000788 -0.000001309 -0.000001029 2 9 0.000000537 -0.000000756 0.000000657 3 9 -0.000000469 0.000000914 0.000001787 4 8 -0.000000375 0.000000628 0.000000405 5 7 0.000000436 -0.000000243 0.000001434 6 7 0.000000108 -0.000000176 -0.000000973 7 7 -0.000000178 0.000000193 0.000002091 8 7 0.000000182 -0.000000033 0.000002839 9 7 -0.000000444 0.000000584 -0.000002261 10 6 -0.000000021 0.000000118 0.000000394 11 6 0.000000075 -0.000000136 -0.000000464 12 6 0.000000334 -0.000000418 0.000000862 13 6 -0.000000135 0.000000291 0.000000755 14 6 -0.000000353 0.000000439 -0.000000949 15 6 0.000000189 -0.000000490 -0.000000793 16 6 0.000000136 -0.000000130 0.000000914 17 6 -0.000000565 0.000000953 0.000000976 18 6 0.000000388 -0.000000615 -0.000001245 19 6 0.000000020 0.000000069 0.000001205 20 6 -0.000000689 0.000001162 0.000001349 21 6 0.000000601 -0.000000710 0.000002313 22 6 0.000000741 -0.000001239 -0.000001418 23 6 -0.000000366 0.000000723 0.000001444 24 6 0.000000112 -0.000000380 -0.000001517 25 6 0.000000195 0.000000153 0.000002580 26 6 0.000000345 -0.000000766 -0.000001954 27 6 -0.000000221 0.000000256 -0.000001228 28 6 0.000000224 -0.000000522 -0.000002144 29 6 -0.000000422 0.000000510 -0.000001449 30 6 -0.000000139 0.000000124 -0.000001894 31 6 -0.000000532 0.000000302 -0.000001994 32 1 0.000000283 -0.000000482 -0.000000468 33 1 0.000000395 -0.000000594 0.000000636 34 1 0.000000656 -0.000000933 0.000000766 35 1 -0.000000575 0.000000796 -0.000000979 36 1 -0.000000502 0.000000689 -0.000000713 37 1 -0.000000281 0.000000275 -0.000001549 38 1 -0.000000355 0.000000614 0.000000917 39 1 -0.000000785 0.000001292 0.000000901 40 1 0.000000266 -0.000000280 0.000001316 41 1 -0.000000983 0.000001670 0.000001531 42 1 0.000000733 -0.000000993 0.000002229 43 1 0.000000984 -0.000001685 -0.000001548 44 1 -0.000000252 0.000000664 0.000003040 45 1 0.000000695 -0.000001270 -0.000002097 46 1 -0.000000418 0.000000575 -0.000000961 47 1 0.000000373 -0.000000842 -0.000002434 48 1 -0.000000735 0.000001007 -0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000028 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 17 18 60 DE= -2.46D-11 DEPred=-1.23D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00271 0.00347 0.00383 0.00574 Eigenvalues --- 0.00747 0.01014 0.01242 0.01425 0.01517 Eigenvalues --- 0.01811 0.01896 0.01910 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02247 0.02258 0.02270 0.02339 Eigenvalues --- 0.02454 0.02502 0.02513 0.02803 0.04023 Eigenvalues --- 0.04868 0.05105 0.05258 0.05603 0.05664 Eigenvalues --- 0.05690 0.05791 0.06286 0.06620 0.06854 Eigenvalues --- 0.07888 0.08089 0.08414 0.09163 0.12658 Eigenvalues --- 0.14324 0.15150 0.15597 0.15951 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16067 0.16095 0.16292 0.16462 0.17106 Eigenvalues --- 0.17370 0.19721 0.20705 0.21788 0.22158 Eigenvalues --- 0.22633 0.22738 0.23207 0.23895 0.24012 Eigenvalues --- 0.24507 0.24674 0.24904 0.24983 0.25013 Eigenvalues --- 0.25252 0.25655 0.25871 0.26485 0.27349 Eigenvalues --- 0.28188 0.28864 0.29952 0.31428 0.32064 Eigenvalues --- 0.32745 0.33661 0.34224 0.34397 0.34451 Eigenvalues --- 0.34460 0.34615 0.34884 0.35231 0.35342 Eigenvalues --- 0.35367 0.35415 0.35473 0.35523 0.35562 Eigenvalues --- 0.35817 0.35901 0.35956 0.36076 0.36535 Eigenvalues --- 0.37032 0.41187 0.41841 0.42340 0.42806 Eigenvalues --- 0.43763 0.44748 0.45084 0.45388 0.46115 Eigenvalues --- 0.46527 0.46591 0.47258 0.47484 0.47741 Eigenvalues --- 0.48847 0.49284 0.49617 0.49895 0.52348 Eigenvalues --- 0.52749 0.53836 0.55207 0.56817 0.60666 Eigenvalues --- 0.63814 0.66307 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.39748944D-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= 1.58511541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 -0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 0.00000 0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 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0.00000 2.10959 A59 2.25182 -0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07593 -0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 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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=-4.442461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625178 2 9 0 -3.559695 -0.992417 1.760095 3 9 0 -6.957360 -0.900081 -1.465833 4 8 0 -0.770165 0.263984 -1.213839 5 7 0 -2.124549 1.985150 0.756951 6 7 0 1.552753 -1.074006 0.258688 7 7 0 -1.844965 2.693605 -0.358482 8 7 0 -3.712044 3.486069 0.628925 9 7 0 8.602588 0.953161 -1.736076 10 6 0 -1.495268 -0.220716 -0.108245 11 6 0 -0.875460 -1.589152 0.299740 12 6 0 -1.368582 0.791865 1.058035 13 6 0 -2.971496 -0.418796 -0.465680 14 6 0 -0.802954 -2.541055 -0.895477 15 6 0 0.485722 -1.415528 0.911825 16 6 0 -3.933510 -0.789584 0.474209 17 6 0 -3.419597 -0.220231 -1.772637 18 6 0 2.651071 -0.970532 1.080289 19 6 0 -5.275007 -0.957510 0.170320 20 6 0 -4.755528 -0.378310 -2.129772 21 6 0 -3.245017 2.459675 1.321358 22 6 0 2.405818 -1.244614 2.403391 23 6 0 -5.663424 -0.744455 -1.145937 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825475 3.582294 -0.389094 26 6 0 5.135064 -0.651205 1.222375 27 6 0 3.973692 -0.098886 -0.824878 28 6 0 6.336399 -0.258366 0.654164 29 6 0 5.169947 0.295144 -1.404325 30 6 0 6.359044 0.218732 -0.665138 31 6 0 7.595654 0.623396 -1.255836 32 1 0 -1.536794 -2.013754 1.062285 33 1 0 -0.316012 1.058768 1.178586 34 1 0 -1.745611 0.384614 1.994848 35 1 0 -0.130035 -2.139154 -1.654280 36 1 0 -1.793310 -2.675595 -1.338448 37 1 0 -0.428782 -3.517768 -0.577787 38 1 0 -0.977619 1.215312 -1.288389 39 1 0 -2.687370 0.059895 -2.521817 40 1 0 -5.989042 -1.241728 0.934555 41 1 0 -5.094199 -0.222243 -3.148236 42 1 0 -3.669171 2.037190 2.221186 43 1 0 3.088558 -1.220886 3.241341 44 1 0 -2.892437 4.325218 -1.171680 45 1 0 5.134698 -1.033760 2.238163 46 1 0 3.046425 -0.042681 -1.385088 47 1 0 7.259825 -0.323026 1.220647 48 1 0 5.191898 0.663978 -2.424851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998664 3.454251 6.051561 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809288 7 N 5.875054 4.584258 6.346446 2.791037 1.350654 8 N 7.092633 4.621644 5.844518 4.736271 2.188445 9 N 9.346786 12.803500 15.672253 9.412556 11.061268 10 C 3.817815 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594709 2.911619 6.361369 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129160 6.394905 2.823237 4.996365 15 C 1.750012 4.154995 7.830607 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229944 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300222 5.625580 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139395 4.565213 21 C 5.880427 3.494060 5.730434 4.168114 1.341335 22 C 1.713245 6.005395 10.136996 5.044511 5.802272 23 C 7.499473 3.596134 1.341947 4.996553 4.857506 24 C 3.976783 7.614472 11.074622 5.077647 6.584729 25 C 7.019104 5.107453 6.190599 3.989447 2.087004 26 C 4.705459 8.718050 12.390121 6.453250 7.737504 27 C 4.965800 8.014512 10.979099 4.773589 6.635807 28 C 6.079603 9.984717 13.477024 7.366515 8.753945 29 C 6.284876 9.374327 12.186218 5.943247 7.793388 30 C 6.760909 10.282510 13.387287 7.150437 8.781453 31 C 8.185865 11.668269 14.634045 8.373642 10.019383 32 H 2.798471 2.371117 6.083927 3.310068 4.053384 33 H 3.250927 3.881623 7.411986 2.561569 2.075275 34 H 3.284154 2.289591 6.386633 3.355849 2.058567 35 H 4.397636 4.973482 6.941410 2.525634 5.177065 36 H 4.823169 3.943878 5.462242 3.115040 5.120836 37 H 3.893222 4.652494 7.089657 3.850033 5.910944 38 H 5.149723 4.564476 6.345366 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037718 41 H 8.341818 5.199959 2.600252 4.761888 5.379767 42 H 5.772681 3.066449 5.747508 4.831966 2.128979 43 H 2.450477 6.815097 11.098687 6.078093 6.605100 44 H 7.962776 6.108828 6.626754 4.582515 3.128129 45 H 4.438876 8.707625 12.647344 6.961887 8.000279 46 H 4.889542 7.378007 10.040785 3.832719 5.953100 47 H 6.784794 10.853621 14.480280 8.411424 9.675183 48 H 7.108404 9.841128 12.287004 6.096946 8.087012 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601885 10.680743 12.792929 0.000000 10 C 3.186404 2.945874 4.381527 10.295363 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557335 2.418692 3.596482 10.356510 1.549703 13 C 4.628481 3.311737 4.122444 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068782 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497856 4.145840 4.284179 12.848201 2.570581 17 C 5.438702 3.601352 4.426024 12.079368 2.544257 18 C 1.375514 5.975810 7.781662 6.859523 4.378009 19 C 6.829326 5.037406 4.732713 14.137633 3.860945 20 C 6.781087 4.587538 4.861347 13.430081 3.839362 21 C 6.052667 2.199257 1.323277 12.328148 3.505694 22 C 2.314428 6.419242 7.934503 7.769515 4.751331 23 C 7.358993 5.198170 4.985514 14.378778 4.327197 24 C 2.448084 6.695869 8.660631 5.392015 5.477352 25 C 6.424145 1.323671 1.353376 11.803700 4.038715 26 C 3.733685 7.899852 9.784710 4.832199 6.776220 27 C 2.825936 6.470881 8.604417 4.833608 5.517057 28 C 4.868771 8.756386 10.723462 3.509510 7.868779 29 C 4.210021 7.487015 9.654319 3.510850 6.809627 30 C 5.062120 8.574660 10.666626 2.592255 7.886283 31 C 6.456904 9.706508 11.815721 1.163311 9.201866 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981144 2.715321 4.210339 9.383380 2.164176 34 H 4.002628 3.298404 3.918115 11.014911 2.202748 35 H 2.761478 5.289200 7.048897 9.264330 2.816822 36 H 4.038820 5.458141 6.746718 11.018197 2.762002 37 H 3.255479 6.374545 7.828774 10.143790 3.496915 38 H 3.746626 1.949966 4.038504 9.594244 1.929476 39 H 5.195727 3.510854 4.766110 11.352465 2.706507 40 H 7.573877 5.859365 5.256443 14.995516 4.724819 41 H 7.517619 5.180967 5.470729 13.819470 4.711035 42 H 6.387444 3.226964 2.153227 12.939518 3.905157 43 H 3.358048 7.254076 8.673427 7.739876 5.764679 44 H 7.138438 2.102535 2.148978 11.992703 4.873243 45 H 4.092710 8.327756 10.063963 5.636373 7.079768 46 H 2.448813 5.697972 7.885762 5.655602 4.721122 47 H 5.836095 9.720644 11.629328 3.489109 8.855962 48 H 4.844105 7.609646 9.827001 3.491538 7.132148 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862386 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394751 22 C 3.912906 4.494811 6.150532 4.781161 2.437364 23 C 5.072287 5.065909 2.795582 5.187935 6.518951 24 C 4.922753 5.507434 6.977037 5.317693 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152836 6.663848 8.283710 6.581556 4.721970 27 C 5.196146 5.733994 6.961825 5.365213 4.112860 28 C 7.342173 7.786708 9.376390 7.653915 5.969575 29 C 6.557542 7.004449 8.226412 6.631628 5.498446 30 C 7.519141 7.938137 9.354422 7.678782 6.297105 31 C 8.892410 9.259585 10.647778 8.982217 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780896 3.728757 39 H 3.736785 3.884626 2.130158 3.600131 4.902580 40 H 5.164535 5.049693 3.426873 5.650910 6.477137 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558672 43 H 4.949956 5.355753 7.149098 5.830949 3.498468 44 H 6.419739 4.447285 4.796912 7.182474 6.979193 45 H 6.339396 6.856987 8.567341 6.880941 4.849525 46 H 4.539978 5.114451 6.099357 4.615117 3.703744 47 H 8.284564 8.701657 10.369802 8.625893 6.868580 48 H 7.022309 7.428779 8.464737 6.967745 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825562 4.137983 4.716577 22 C 6.641978 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873819 7.706662 1.467802 9.226060 9.082675 25 C 4.591988 4.089788 7.271855 5.188736 4.737241 26 C 9.100435 9.074032 2.508461 10.467579 10.446777 27 C 8.042918 7.454777 2.477650 9.341632 8.830634 28 C 10.285212 10.053371 3.777618 11.642493 11.436587 29 C 9.358336 8.612870 3.757656 10.636997 9.974711 30 C 10.404397 9.850943 4.267309 11.723169 11.226545 31 C 11.743559 11.059591 5.696225 13.045578 12.422514 32 H 2.754754 3.846875 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596012 5.447349 5.720116 34 H 2.911698 4.166774 4.690806 4.193666 5.162765 35 H 4.562699 3.810183 4.071621 5.585354 4.972106 36 H 3.379825 2.976935 5.339480 4.165383 3.831246 37 H 4.564296 4.609381 4.327022 5.531770 5.566470 38 H 3.982919 2.873767 4.853447 5.031554 4.185708 39 H 3.354198 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594438 7.091792 3.969004 5.093687 43 H 7.559925 8.276313 2.219058 8.913459 9.544028 44 H 5.473023 4.615209 7.990421 5.948514 5.149002 45 H 9.241404 9.482843 2.740998 10.613376 10.831668 46 H 7.261841 6.480059 2.663699 8.514837 7.844595 47 H 11.227893 11.091455 4.656133 12.594752 12.473855 48 H 9.684548 8.681306 4.627465 10.905056 10.006234 21 22 23 24 25 21 C 0.000000 22 C 6.842843 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839968 2.537070 9.741534 0.000000 25 C 2.088525 7.646139 5.229486 7.986503 0.000000 26 C 8.939415 3.032444 11.055538 1.403270 9.159123 27 C 7.953762 3.767312 9.664049 1.403350 7.744009 28 C 9.981805 4.413836 12.143821 2.424843 9.988943 29 C 9.106381 4.950754 10.886205 2.425339 8.704184 30 C 10.060119 5.213948 12.070569 2.799762 9.784945 31 C 11.293096 6.619200 13.329900 4.228706 10.867670 32 H 4.795489 4.234894 4.849374 5.688826 5.923087 33 H 3.249923 3.770155 6.103265 4.606527 3.888858 34 H 2.647204 4.478354 5.146706 5.954894 4.132124 35 H 6.301330 4.867797 5.729047 4.859768 6.449888 36 H 5.962635 5.803597 4.329451 6.373689 6.413097 37 H 6.875155 4.699957 5.951095 5.374575 7.496041 38 H 3.674278 5.579258 5.081117 5.525999 3.134631 39 H 4.565075 7.204164 3.375933 7.306898 4.120058 40 H 4.623816 8.522392 2.163736 9.958529 5.918733 41 H 5.530771 9.387015 2.146142 9.745127 5.218666 42 H 1.080783 6.907165 4.801261 8.224951 3.148450 43 H 7.572783 1.081137 9.801651 2.946187 8.439573 44 H 3.133656 8.477952 5.777596 8.568396 1.081138 45 H 9.124925 2.741997 11.319685 2.164045 9.569472 46 H 7.291700 4.025865 8.741347 2.147403 6.972206 47 H 10.867625 5.080314 13.144911 3.409922 10.934170 48 H 9.404263 5.892104 11.020768 3.410621 8.771497 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811450 6.131359 8.076826 7.509697 8.385240 33 H 5.713155 4.873970 6.801795 6.111488 6.975768 34 H 7.000951 6.394924 8.217648 7.706317 8.531616 35 H 6.181456 4.657379 7.119062 5.837645 6.974682 36 H 7.658872 6.337309 8.712385 7.570771 8.677059 37 H 6.512614 5.579568 7.609801 6.824018 7.748783 38 H 6.866783 5.143680 7.709740 6.217131 7.430225 39 H 8.701443 6.875650 9.571653 7.939872 9.236347 40 H 11.143486 10.181246 12.367786 11.504581 12.536634 41 H 11.132118 9.361616 12.046498 10.424088 11.727618 42 H 9.259570 8.500276 10.384439 9.711286 10.592580 43 H 2.930690 4.310044 4.262440 5.311567 5.294257 44 H 9.743565 8.175372 10.464911 9.016521 10.134580 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289174 3.308206 0.000000 34 H 9.893594 2.581753 1.778910 0.000000 35 H 8.214421 3.061767 4.276262 4.721824 0.000000 36 H 9.952025 2.503468 4.739550 4.525264 1.775950 37 H 9.055416 2.485877 4.903289 4.856035 1.774447 38 H 8.593744 4.033015 2.558944 3.472682 3.479183 39 H 10.375973 4.297631 4.507113 4.625215 3.482585 40 H 13.885981 4.520492 6.126591 4.666468 6.468029 41 H 12.858019 5.795957 6.572172 6.167060 5.527148 42 H 11.873702 4.722312 3.645272 2.546040 6.707203 43 H 6.628717 5.174051 4.587251 5.244098 5.930401 44 H 11.122528 6.856452 4.778223 5.183674 7.046409 45 H 4.583722 6.844844 5.933937 7.029199 6.640062 46 H 4.599548 5.557037 4.369392 5.879639 3.815438 47 H 2.672352 8.959026 7.700936 9.066312 8.134713 48 H 2.673253 8.037765 6.593761 8.230482 6.064183 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656194 2.404076 0.000000 40 H 4.982639 6.195485 6.007736 4.953965 0.000000 41 H 4.493343 6.263690 4.740446 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231607 4.217645 43 H 6.850056 5.677418 6.556471 8.259281 9.366137 44 H 7.088531 8.242253 3.653993 4.478605 6.709402 45 H 7.967751 6.712092 7.406438 9.221618 11.201797 46 H 5.509759 4.980465 4.217206 5.846288 9.405218 47 H 9.697566 8.517946 8.747413 10.634818 13.283762 48 H 7.818321 7.245046 6.297496 7.902986 11.829234 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429836 7.571174 0.000000 44 H 5.425305 4.165325 9.273960 0.000000 45 H 11.588882 9.324116 2.286497 10.236239 0.000000 46 H 8.331308 7.901285 4.774283 7.375240 4.297798 47 H 13.104167 11.225625 4.721104 11.419187 2.461025 48 H 10.349516 10.099007 6.331073 8.962790 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644049072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101002527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1533 431. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000813 -0.000001327 -0.000001026 2 9 0.000000538 -0.000000759 0.000000660 3 9 -0.000000465 0.000000914 0.000001790 4 8 -0.000000327 0.000000551 0.000000468 5 7 0.000000259 -0.000000341 0.000001787 6 7 -0.000000001 -0.000000190 -0.000001026 7 7 0.000000053 0.000000206 0.000001817 8 7 0.000000385 -0.000000385 0.000002948 9 7 -0.000000556 0.000000541 -0.000002200 10 6 -0.000000060 0.000000055 0.000000328 11 6 0.000000013 -0.000000087 -0.000000496 12 6 0.000000392 -0.000000544 0.000000842 13 6 -0.000000181 0.000000324 0.000000754 14 6 -0.000000346 0.000000438 -0.000000977 15 6 0.000000315 -0.000000453 -0.000000790 16 6 0.000000132 -0.000000112 0.000000843 17 6 -0.000000509 0.000000940 0.000001056 18 6 0.000000231 -0.000000652 -0.000001320 19 6 0.000000107 0.000000062 0.000001289 20 6 -0.000000649 0.000001181 0.000001318 21 6 0.000000417 -0.000000416 0.000002188 22 6 0.000000719 -0.000001261 -0.000001266 23 6 -0.000000446 0.000000712 0.000001431 24 6 0.000000177 -0.000000379 -0.000001470 25 6 -0.000000098 0.000000379 0.000002696 26 6 0.000000461 -0.000000752 -0.000001869 27 6 -0.000000229 0.000000286 -0.000001403 28 6 0.000000198 -0.000000503 -0.000002146 29 6 -0.000000358 0.000000493 -0.000001453 30 6 -0.000000189 0.000000118 -0.000001888 31 6 -0.000000373 0.000000354 -0.000002083 32 1 0.000000291 -0.000000484 -0.000000468 33 1 0.000000444 -0.000000570 0.000000640 34 1 0.000000652 -0.000000906 0.000000753 35 1 -0.000000584 0.000000786 -0.000000966 36 1 -0.000000483 0.000000691 -0.000000702 37 1 -0.000000284 0.000000284 -0.000001545 38 1 -0.000000399 0.000000664 0.000000904 39 1 -0.000000795 0.000001301 0.000000891 40 1 0.000000251 -0.000000282 0.000001302 41 1 -0.000000996 0.000001675 0.000001510 42 1 0.000000831 -0.000000957 0.000002106 43 1 0.000000997 -0.000001689 -0.000001513 44 1 -0.000000210 0.000000630 0.000003035 45 1 0.000000681 -0.000001235 -0.000002084 46 1 -0.000000445 0.000000544 -0.000000961 47 1 0.000000371 -0.000000823 -0.000002412 48 1 -0.000000745 0.000000980 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000035 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 16 17 18 61 DE= 2.14D-11 DEPred=-4.44D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00143 0.00255 0.00354 0.00376 0.00577 Eigenvalues --- 0.00743 0.01017 0.01290 0.01430 0.01517 Eigenvalues --- 0.01812 0.01894 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02214 0.02222 Eigenvalues --- 0.02244 0.02248 0.02258 0.02270 0.02351 Eigenvalues --- 0.02459 0.02497 0.02514 0.02805 0.04024 Eigenvalues --- 0.04870 0.05111 0.05261 0.05614 0.05665 Eigenvalues --- 0.05690 0.05801 0.06329 0.06640 0.06860 Eigenvalues --- 0.07906 0.08112 0.08437 0.09167 0.12647 Eigenvalues --- 0.14403 0.15205 0.15564 0.15955 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16065 0.16094 0.16294 0.16466 0.17108 Eigenvalues --- 0.17433 0.19724 0.20652 0.21866 0.22162 Eigenvalues --- 0.22659 0.22755 0.23208 0.23907 0.24032 Eigenvalues --- 0.24519 0.24670 0.24906 0.24984 0.25025 Eigenvalues --- 0.25244 0.25651 0.25871 0.26517 0.27352 Eigenvalues --- 0.28206 0.28867 0.29959 0.31427 0.32080 Eigenvalues --- 0.32753 0.33686 0.34223 0.34385 0.34452 Eigenvalues --- 0.34461 0.34615 0.34882 0.35220 0.35342 Eigenvalues --- 0.35365 0.35426 0.35478 0.35523 0.35567 Eigenvalues --- 0.35794 0.35902 0.35957 0.36076 0.36538 Eigenvalues --- 0.37001 0.41238 0.41797 0.42345 0.42815 Eigenvalues --- 0.43687 0.44786 0.45068 0.45397 0.46124 Eigenvalues --- 0.46526 0.46711 0.47341 0.47488 0.47749 Eigenvalues --- 0.48873 0.49302 0.49677 0.49890 0.52412 Eigenvalues --- 0.52772 0.53847 0.55246 0.56818 0.60719 Eigenvalues --- 0.63896 0.66343 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.26385987D-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= 1.42529594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A17 1.85762 -0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A21 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0.00000 3.13366 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.277148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648142 2.625174 2 9 0 -3.559701 -0.992433 1.760081 3 9 0 -6.957347 -0.900083 -1.465865 4 8 0 -0.770162 0.264020 -1.213819 5 7 0 -2.124572 1.985147 0.756991 6 7 0 1.552760 -1.074001 0.258681 7 7 0 -1.844996 2.693620 -0.358433 8 7 0 -3.712093 3.486040 0.628976 9 7 0 8.602611 0.953086 -1.736102 10 6 0 -1.495268 -0.220700 -0.108237 11 6 0 -0.875454 -1.589139 0.299731 12 6 0 -1.368594 0.791865 1.058058 13 6 0 -2.971493 -0.418784 -0.465683 14 6 0 -0.802942 -2.541026 -0.895499 15 6 0 0.485727 -1.415516 0.911818 16 6 0 -3.933510 -0.789588 0.474196 17 6 0 -3.419588 -0.220207 -1.772640 18 6 0 2.651076 -0.970520 1.080285 19 6 0 -5.275005 -0.957520 0.170297 20 6 0 -4.755515 -0.378291 -2.129786 21 6 0 -3.245052 2.459646 1.321397 22 6 0 2.405817 -1.244590 2.403389 23 6 0 -5.663415 -0.744453 -1.145960 24 6 0 3.937311 -0.573022 0.495444 25 6 0 -2.825521 3.582294 -0.389038 26 6 0 5.135058 -0.651117 1.222403 27 6 0 3.973719 -0.098991 -0.824920 28 6 0 6.336396 -0.258296 0.654186 29 6 0 5.169977 0.295019 -1.404374 30 6 0 6.359060 0.218695 -0.665154 31 6 0 7.595674 0.623337 -1.255858 32 1 0 -1.536787 -2.013754 1.062269 33 1 0 -0.316025 1.058776 1.178611 34 1 0 -1.745617 0.384599 1.994867 35 1 0 -0.130026 -2.139112 -1.654296 36 1 0 -1.793297 -2.675565 -1.338472 37 1 0 -0.428765 -3.517741 -0.577820 38 1 0 -0.977630 1.215346 -1.288362 39 1 0 -2.687359 0.059932 -2.521814 40 1 0 -5.989044 -1.241751 0.934524 41 1 0 -5.094181 -0.222214 -3.148250 42 1 0 -3.669202 2.037141 2.221219 43 1 0 3.088553 -1.220862 3.241342 44 1 0 -2.892492 4.325226 -1.171615 45 1 0 5.134680 -1.033583 2.238224 46 1 0 3.046463 -0.042852 -1.385154 47 1 0 7.259811 -0.322886 1.220696 48 1 0 5.191943 0.663771 -2.424929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552168 4.266648 6.300787 0.000000 5 N 4.998638 3.454240 6.051558 2.946318 0.000000 6 N 2.562297 5.328989 8.684828 3.058517 4.809311 7 N 5.875031 4.584245 6.346435 2.791041 1.350654 8 N 7.092606 4.621617 5.844494 4.736271 2.188445 9 N 9.346788 12.803523 15.672255 9.412570 11.061334 10 C 3.817802 2.889303 5.669129 1.408205 2.451613 11 C 2.841049 3.113497 6.370365 2.395019 3.813778 12 C 3.594685 2.911617 6.361371 2.407938 1.444322 13 C 4.995604 2.372570 4.137517 2.423177 2.826852 14 C 3.952402 4.129161 6.394897 2.823240 4.996365 15 C 1.750012 4.155002 7.830607 2.986039 4.289771 16 C 5.229888 1.354394 3.594390 3.737145 3.324363 17 C 6.229935 3.618852 3.615534 2.750675 3.597177 18 C 2.537444 6.247909 9.940304 4.300218 5.625594 19 C 6.547653 2.338995 2.347467 4.868423 4.350716 20 C 7.388825 4.115605 2.358203 4.139395 4.565214 21 C 5.880400 3.494037 5.730423 4.168114 1.341335 22 C 1.713244 6.005400 10.136994 5.044496 5.802262 23 C 7.499471 3.596134 1.341947 4.996553 4.857504 24 C 3.976784 7.614486 11.074623 5.077649 6.584759 25 C 7.019079 5.107432 6.190577 3.989448 2.087005 26 C 4.705458 8.718052 12.390119 6.453238 7.737488 27 C 4.965804 8.014543 10.979106 4.773618 6.635904 28 C 6.079603 9.984724 13.477022 7.366507 8.753947 29 C 6.284880 9.374359 12.186224 5.943276 7.793489 30 C 6.760912 10.282530 13.387289 7.150447 8.781507 31 C 8.185867 11.668290 14.634047 8.373655 10.019444 32 H 2.798474 2.371122 6.083929 3.310067 4.053380 33 H 3.250903 3.881624 7.411987 2.561562 2.075275 34 H 3.284127 2.289595 6.386643 3.355847 2.058567 35 H 4.397645 4.973482 6.941399 2.525637 5.177068 36 H 4.823178 3.943875 5.462232 3.115045 5.120834 37 H 3.893241 4.652496 7.089650 3.850034 5.910943 38 H 5.149706 4.564470 6.345358 0.976535 2.468104 39 H 6.423634 4.494784 4.502162 2.329838 3.843662 40 H 6.965191 2.577869 2.610788 5.841185 5.037711 41 H 8.341811 5.199959 2.600252 4.761889 5.379770 42 H 5.772651 3.066424 5.747502 4.831963 2.128978 43 H 2.450475 6.815101 11.098685 6.078076 6.605086 44 H 7.962753 6.108806 6.626726 4.582517 3.128129 45 H 4.438876 8.707616 12.647341 6.961863 8.000220 46 H 4.889547 7.378050 10.040796 3.832774 5.953248 47 H 6.784793 10.853620 14.480275 8.411408 9.675158 48 H 7.108409 9.841169 12.287013 6.096990 8.087152 6 7 8 9 10 6 N 0.000000 7 N 5.110827 0.000000 8 N 6.974939 2.255872 0.000000 9 N 7.601884 10.680821 12.793022 0.000000 10 C 3.186413 2.945873 4.381520 10.295382 0.000000 11 C 2.482595 4.440182 5.823432 10.022038 1.556673 12 C 3.557354 2.418693 3.596481 10.356556 1.549703 13 C 4.628486 3.311731 4.122429 11.724158 1.531746 14 C 3.005599 5.364311 6.863869 10.068757 2.546175 15 C 1.296835 4.891912 6.459640 8.860337 2.528327 16 C 5.497863 4.145829 4.284155 12.848217 2.570581 17 C 5.438702 3.601349 4.426013 12.079372 2.544257 18 C 1.375514 5.975826 7.781680 6.859524 4.378012 19 C 6.829330 5.037394 4.732685 14.137645 3.860944 20 C 6.781086 4.587532 4.861332 13.430082 3.839362 21 C 6.052688 2.199257 1.323276 12.328226 3.505689 22 C 2.314428 6.419234 7.934496 7.769519 4.751324 23 C 7.358995 5.198160 4.985492 14.378784 4.327197 24 C 2.448084 6.695904 8.660670 5.392016 5.477360 25 C 6.424171 1.323671 1.353377 11.803792 4.038711 26 C 3.733691 7.899839 9.784698 4.832199 6.776215 27 C 2.825929 6.470992 8.604532 4.833608 5.517089 28 C 4.868775 8.756391 10.723471 3.509509 7.868778 29 C 4.210015 7.487131 9.654445 3.510851 6.809657 30 C 5.062119 8.574723 10.666698 2.592254 7.886298 31 C 6.456903 9.706580 11.815806 1.163311 9.201883 32 H 3.327791 4.926739 5.930213 10.928880 2.141693 33 H 2.981169 2.715321 4.210343 9.383432 2.164175 34 H 4.002643 3.298404 3.918115 11.014950 2.202750 35 H 2.761469 5.289205 7.048892 9.264304 2.816823 36 H 4.038812 5.458141 6.746704 11.018173 2.762003 37 H 3.255463 6.374546 7.828764 10.143750 3.496915 38 H 3.746642 1.949971 4.038506 9.594283 1.929475 39 H 5.195726 3.510855 4.766107 11.352466 2.706508 40 H 7.573883 5.859352 5.256412 14.995531 4.724819 41 H 7.517616 5.180962 5.470718 13.819465 4.711035 42 H 6.387460 3.226963 2.153227 12.939589 3.905150 43 H 3.358049 7.254064 8.673417 7.739886 5.764670 44 H 7.138464 2.102534 2.148978 11.992805 4.873239 45 H 4.092722 8.327698 10.063899 5.636370 7.079751 46 H 2.448798 5.698141 7.885929 5.655603 4.721172 47 H 5.836101 9.720621 11.629305 3.489108 8.855954 48 H 4.844096 7.609810 9.827176 3.491539 7.132191 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064517 0.000000 15 C 1.502534 2.886593 3.852707 2.488742 0.000000 16 C 3.165664 3.069314 1.395114 3.839798 4.484747 17 C 3.555462 3.639192 1.395836 3.605885 4.887388 18 C 3.664474 4.389105 5.857279 4.277903 2.217012 19 C 4.446542 4.371329 2.449667 4.862381 5.826289 20 C 4.735354 4.796128 2.440002 4.671586 6.147992 21 C 4.801193 2.524269 3.399095 5.990429 5.394751 22 C 3.912906 4.494801 6.150528 4.781165 2.437364 23 C 5.072286 5.065912 2.795582 5.187928 6.518951 24 C 4.922753 5.507456 6.977043 5.317684 3.577233 25 C 5.569639 3.464565 4.004473 6.468567 6.134712 26 C 6.152842 6.663835 8.283706 6.581574 4.721975 27 C 5.196139 5.734068 6.961845 5.365166 4.112856 28 C 7.342177 7.786708 9.376389 7.653923 5.969578 29 C 6.557535 7.004523 8.226433 6.631582 5.498443 30 C 7.519140 7.938174 9.354432 7.678762 6.297105 31 C 8.892408 9.259627 10.647789 8.982194 7.707599 32 H 1.095045 2.810659 2.633808 2.156247 2.114495 33 H 2.845496 1.092554 3.455199 4.183013 2.614595 34 H 2.743412 1.088863 2.864001 4.219257 3.064686 35 H 2.162488 4.181094 3.527927 1.090928 2.736364 36 H 2.169439 4.236367 2.691276 1.093219 3.441727 37 H 2.165440 4.704474 4.010183 1.093115 2.733984 38 H 3.224533 2.416169 2.706044 3.780897 3.728758 39 H 3.736783 3.884630 2.130159 3.600125 4.902575 40 H 5.164536 5.049694 3.426873 5.650906 6.477141 41 H 5.617358 5.709762 3.426457 5.372755 7.003106 42 H 4.964579 2.862945 3.706455 6.236103 5.558669 43 H 4.949955 5.355740 7.149092 5.830954 3.498467 44 H 6.419736 4.447285 4.796897 7.182470 6.979196 45 H 6.339410 6.856940 8.567330 6.880986 4.849535 46 H 4.539964 5.114564 6.099389 4.615036 3.703736 47 H 8.284571 8.701637 10.369795 8.625915 6.868585 48 H 7.022299 7.428879 8.464766 6.967677 6.132356 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614897 6.749453 0.000000 19 C 1.385699 2.785894 7.978158 0.000000 20 C 2.761444 1.391849 8.094003 2.428118 0.000000 21 C 3.427717 4.096968 6.825577 4.137966 4.716571 22 C 6.641979 7.240436 1.373270 8.004007 8.519672 23 C 2.370551 2.387954 8.610345 1.388810 1.387902 24 C 7.873828 7.706662 1.467802 9.226067 9.082674 25 C 4.591967 4.089778 7.271873 5.188712 4.737226 26 C 9.100435 9.074025 2.508462 10.467579 10.446772 27 C 8.042941 7.454787 2.477651 9.341649 8.830640 28 C 10.285215 10.053366 3.777619 11.642495 11.436581 29 C 9.358359 8.612880 3.757657 10.637015 9.974716 30 C 10.404410 9.850945 4.267310 11.723179 11.226545 31 C 11.743574 11.059594 5.696226 13.045589 12.422515 32 H 2.754758 3.846876 4.315885 3.985663 4.819145 33 H 4.122966 4.469652 3.596026 5.447350 5.720116 34 H 2.911706 4.166782 4.690812 4.193675 5.162775 35 H 4.562695 3.810173 4.071618 5.585348 4.972095 36 H 3.379820 2.976929 5.339477 4.165375 3.831238 37 H 4.564295 4.609375 4.327016 5.531767 5.566463 38 H 3.982913 2.873760 4.853453 5.031547 4.185700 39 H 3.354199 1.084389 6.521950 3.870217 2.150115 40 H 2.154430 3.869676 8.645605 1.083827 3.414257 41 H 3.845930 2.167156 8.856042 3.403839 1.084584 42 H 3.333519 4.594435 7.091803 3.968989 5.093685 43 H 7.559925 8.276305 2.219059 8.913459 9.544021 44 H 5.473001 4.615196 7.990440 5.948488 5.148983 45 H 9.241396 9.482833 2.741001 10.613371 10.831661 46 H 7.261874 6.480078 2.663699 8.514862 7.844607 47 H 11.227890 11.091446 4.656134 12.594749 12.473847 48 H 9.684579 8.681322 4.627466 10.905080 10.006244 21 22 23 24 25 21 C 0.000000 22 C 6.842834 0.000000 23 C 4.711961 8.829525 0.000000 24 C 7.840000 2.537071 9.741536 0.000000 25 C 2.088525 7.646132 5.229466 7.986542 0.000000 26 C 8.939401 3.032440 11.055536 1.403270 9.159111 27 C 7.953864 3.767319 9.664059 1.403350 7.744128 28 C 9.981810 4.413835 12.143819 2.424843 9.988952 29 C 9.106490 4.950761 10.886215 2.425339 8.704313 30 C 10.060180 5.213951 12.070573 2.799763 9.785017 31 C 11.293167 6.619204 13.329905 4.228706 10.867755 32 H 4.795479 4.234896 4.849377 5.688827 5.923079 33 H 3.249926 3.770146 6.103265 4.606555 3.888860 34 H 2.647203 4.478342 5.146717 5.954912 4.132124 35 H 6.301327 4.867800 5.729038 4.859758 6.449888 36 H 5.962624 5.803600 4.329442 6.373680 6.413089 37 H 6.875147 4.699966 5.951089 5.374559 7.496036 38 H 3.674280 5.579249 5.081110 5.526017 3.134633 39 H 4.565076 7.204154 3.375933 7.306895 4.120055 40 H 4.623797 8.522397 2.163735 9.958539 5.918707 41 H 5.530768 9.387007 2.146142 9.745122 5.218654 42 H 1.080783 6.907155 4.801254 8.224979 3.148450 43 H 7.572772 1.081137 9.801649 2.946191 8.439563 44 H 3.133656 8.477946 5.777571 8.568438 1.081138 45 H 9.124863 2.741988 11.319680 2.164046 9.569411 46 H 7.291850 4.025874 8.741363 2.147403 6.972383 47 H 10.867602 5.080311 13.144906 3.409922 10.934148 48 H 9.404415 5.892113 11.020783 3.410622 8.771679 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717612 3.718336 2.451800 2.452316 1.428944 32 H 6.811457 6.131352 8.076830 7.509691 8.385238 33 H 5.713139 4.874061 6.801795 6.111576 6.975813 34 H 7.000935 6.394987 8.217644 7.706381 8.531648 35 H 6.181475 4.657325 7.119071 5.837593 6.974661 36 H 7.658889 6.337266 8.712393 7.570727 8.677040 37 H 6.512639 5.579496 7.609812 6.823947 7.748752 38 H 6.866773 5.143745 7.709740 6.217197 7.430257 39 H 8.701434 6.875657 9.571645 7.939878 9.236346 40 H 11.143489 10.181266 12.367790 11.504601 12.536647 41 H 11.132111 9.361616 12.046490 10.424087 11.727612 42 H 9.259555 8.500368 10.384441 9.711385 10.592635 43 H 2.930684 4.310058 4.262440 5.311581 5.294266 44 H 9.743555 8.175497 10.464922 9.016660 10.134659 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289224 3.308207 0.000000 34 H 9.893630 2.581752 1.778910 0.000000 35 H 8.214397 3.061768 4.276266 4.721826 0.000000 36 H 9.952003 2.503468 4.739551 4.525265 1.775950 37 H 9.055379 2.485877 4.903292 4.856034 1.774447 38 H 8.593781 4.033015 2.558944 3.472684 3.479185 39 H 10.375973 4.297631 4.507112 4.625223 3.482575 40 H 13.885995 4.520497 6.126593 4.666477 6.468024 41 H 12.858014 5.795958 6.572171 6.167070 5.527136 42 H 11.873766 4.722298 3.645274 2.546038 6.707196 43 H 6.628727 5.174052 4.587239 5.244083 5.930405 44 H 11.122621 6.856445 4.778225 5.183673 7.046409 45 H 4.583720 6.844858 5.933880 7.029150 6.640109 46 H 4.599548 5.557024 4.369531 5.879735 3.815341 47 H 2.672352 8.959033 7.700913 9.066290 8.134737 48 H 2.673254 8.037755 6.593879 8.230569 6.064106 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817492 0.000000 39 H 3.111685 4.656189 2.404071 0.000000 40 H 4.982632 6.195483 6.007729 4.953965 0.000000 41 H 4.493335 6.263681 4.740438 2.502963 4.302240 42 H 6.196775 7.013683 4.498562 5.231609 4.217627 43 H 6.850060 5.677427 6.556460 8.259270 9.366141 44 H 7.088523 8.242249 3.653995 4.478600 6.709373 45 H 7.967794 6.712159 7.406404 9.221607 11.201794 46 H 5.509686 4.980346 4.217316 5.846304 9.405245 47 H 9.697588 8.517979 8.747397 10.634807 13.283763 48 H 7.818256 7.244944 6.297591 7.902999 11.829260 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429828 7.571161 0.000000 44 H 5.425287 4.165325 9.273951 0.000000 45 H 11.588875 9.324053 2.286472 10.236177 0.000000 46 H 8.331312 7.901421 4.774300 7.375425 4.297799 47 H 13.104157 11.225600 4.721097 11.419166 2.461023 48 H 10.349517 10.099144 6.331091 8.962987 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865475 0.0629592 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642904384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099857295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 4 cycles NFock= 4 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 0.000000696 -0.000001303 -0.000001055 2 9 0.000000484 -0.000000756 0.000000579 3 9 -0.000000736 0.000000885 0.000001712 4 8 -0.000000382 0.000000603 0.000000067 5 7 -0.000000006 -0.000000328 0.000001545 6 7 0.000000044 -0.000000229 -0.000000762 7 7 0.000000140 0.000000158 0.000001794 8 7 0.000000408 0.000000000 0.000002577 9 7 -0.000000546 0.000000549 -0.000002222 10 6 -0.000000034 -0.000000015 0.000000745 11 6 0.000000191 -0.000000075 -0.000000524 12 6 0.000000549 -0.000000409 0.000000734 13 6 -0.000000125 0.000000351 0.000000597 14 6 -0.000000402 0.000000375 -0.000000869 15 6 0.000000253 -0.000000449 -0.000000883 16 6 0.000000254 -0.000000172 0.000001200 17 6 -0.000000596 0.000000996 0.000000919 18 6 0.000000401 -0.000000512 -0.000001244 19 6 -0.000000262 0.000000088 0.000001000 20 6 -0.000000871 0.000001091 0.000001389 21 6 0.000000838 -0.000000662 0.000002342 22 6 0.000000782 -0.000001309 -0.000001381 23 6 0.000000144 0.000000797 0.000001558 24 6 0.000000094 -0.000000429 -0.000001594 25 6 -0.000000209 0.000000205 0.000002992 26 6 0.000000412 -0.000000730 -0.000001998 27 6 -0.000000343 0.000000253 -0.000001175 28 6 0.000000098 -0.000000585 -0.000002105 29 6 -0.000000384 0.000000504 -0.000001342 30 6 -0.000000164 0.000000104 -0.000001891 31 6 -0.000000273 0.000000420 -0.000002137 32 1 0.000000265 -0.000000491 -0.000000426 33 1 0.000000366 -0.000000523 0.000000667 34 1 0.000000542 -0.000001012 0.000000722 35 1 -0.000000557 0.000000828 -0.000000979 36 1 -0.000000520 0.000000679 -0.000000728 37 1 -0.000000278 0.000000281 -0.000001585 38 1 -0.000000273 0.000000713 0.000000963 39 1 -0.000000730 0.000001279 0.000000952 40 1 0.000000346 -0.000000284 0.000001367 41 1 -0.000000981 0.000001670 0.000001559 42 1 0.000000621 -0.000000959 0.000002240 43 1 0.000001062 -0.000001656 -0.000001596 44 1 -0.000000226 0.000000604 0.000003059 45 1 0.000000662 -0.000001313 -0.000002068 46 1 -0.000000402 0.000000591 -0.000000967 47 1 0.000000401 -0.000000847 -0.000002422 48 1 -0.000000754 0.000001028 -0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003059 RMS 0.000001030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000066 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 16 17 18 62 DE= 1.50D-11 DEPred=-2.28D-11 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00146 0.00273 0.00347 0.00389 0.00576 Eigenvalues --- 0.00746 0.01014 0.01251 0.01428 0.01517 Eigenvalues --- 0.01813 0.01898 0.01912 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02147 0.02165 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02248 0.02259 0.02270 0.02350 Eigenvalues --- 0.02457 0.02503 0.02513 0.02802 0.04021 Eigenvalues --- 0.04869 0.05099 0.05254 0.05608 0.05664 Eigenvalues --- 0.05690 0.05798 0.06278 0.06622 0.06859 Eigenvalues --- 0.07894 0.08080 0.08418 0.09165 0.12666 Eigenvalues --- 0.14347 0.15154 0.15569 0.15954 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16073 0.16095 0.16293 0.16462 0.17103 Eigenvalues --- 0.17406 0.19731 0.20709 0.21783 0.22159 Eigenvalues --- 0.22633 0.22743 0.23214 0.23873 0.24042 Eigenvalues --- 0.24510 0.24680 0.24908 0.24982 0.25017 Eigenvalues --- 0.25247 0.25665 0.25869 0.26494 0.27342 Eigenvalues --- 0.28208 0.28850 0.29959 0.31426 0.32060 Eigenvalues --- 0.32743 0.33646 0.34224 0.34395 0.34451 Eigenvalues --- 0.34466 0.34614 0.34883 0.35245 0.35342 Eigenvalues --- 0.35368 0.35423 0.35475 0.35524 0.35564 Eigenvalues --- 0.35825 0.35904 0.35961 0.36080 0.36537 Eigenvalues --- 0.37030 0.41239 0.41837 0.42348 0.42808 Eigenvalues --- 0.43780 0.44747 0.45086 0.45413 0.46090 Eigenvalues --- 0.46526 0.46613 0.47264 0.47484 0.47731 Eigenvalues --- 0.48847 0.49299 0.49635 0.49873 0.52403 Eigenvalues --- 0.52819 0.53828 0.55253 0.56858 0.60673 Eigenvalues --- 0.63813 0.66304 1.26480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.29717164D-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: 0.42335 0.57665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R39 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 0.00000 2.64979 R50 2.05102 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A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A56 2.21475 -0.00000 -0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 -0.00000 -0.00000 -0.00000 1.92171 A58 2.10958 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 -0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 -0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08185 A65 2.07609 0.00000 0.00000 -0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 -0.00000 0.00000 0.00000 2.15648 A69 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A70 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 -0.00000 -0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 0.00000 -0.00000 0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 -0.00000 0.00000 2.10216 A77 2.09131 -0.00000 -0.00000 0.00000 -0.00000 2.09131 A78 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A79 2.10253 -0.00000 -0.00000 -0.00000 -0.00000 2.10253 A80 2.09098 -0.00000 -0.00000 0.00000 0.00000 2.09098 A81 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 A85 3.14107 0.00000 -0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 -0.00000 -0.00000 -0.00000 -0.00000 0.00521 D2 -3.12388 -0.00000 -0.00000 -0.00000 -0.00000 -3.12388 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.12556 0.00000 -0.00000 0.00000 -0.00000 3.12555 D5 -2.84884 0.00000 0.00001 0.00000 0.00001 -2.84883 D6 -0.76457 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 1.06424 D62 -1.02915 0.00000 0.00000 0.00000 0.00000 -1.02915 D63 1.88274 0.00000 0.00001 0.00000 0.00002 1.88276 D64 -1.24490 0.00000 0.00001 0.00000 0.00002 -1.24488 D65 -2.23601 0.00000 0.00001 0.00000 0.00002 -2.23599 D66 0.91953 0.00000 0.00001 0.00000 0.00002 0.91954 D67 -0.15139 0.00000 0.00001 0.00000 0.00002 -0.15137 D68 3.00415 0.00000 0.00001 0.00000 0.00002 3.00417 D69 -0.00542 -0.00000 -0.00000 -0.00000 -0.00000 -0.00542 D70 3.12792 -0.00000 -0.00000 -0.00000 -0.00000 3.12792 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00464 -0.00000 -0.00000 -0.00000 -0.00000 -0.00464 D73 -3.13024 -0.00000 0.00000 0.00000 0.00000 -3.13024 D74 0.01816 0.00000 0.00000 0.00000 0.00000 0.01816 D75 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D76 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D77 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D78 -0.00250 -0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D80 -3.13599 0.00000 -0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D82 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D83 3.13560 -0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 -0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D85 0.00330 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00000 -0.00000 0.00000 -3.12562 D87 3.12968 -0.00000 -0.00000 -0.00000 -0.00000 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D89 -2.96260 0.00000 0.00004 -0.00000 0.00004 -2.96256 D90 0.18141 0.00000 0.00004 -0.00000 0.00004 0.18145 D91 0.19476 0.00000 0.00005 -0.00000 0.00004 0.19481 D92 -2.94441 0.00000 0.00005 -0.00000 0.00004 -2.94437 D93 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D101 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02423 0.00000 0.00001 0.00000 0.00001 0.02423 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00000 -0.00000 0.00000 -3.11977 D105 3.13242 -0.00000 -0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 -0.00000 0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 -0.00000 0.00000 -3.13942 D111 3.12405 0.00000 -0.00000 0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 -0.00000 0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D119 3.13366 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 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 0.000037 0.000004 NO Predicted change in Energy=-3.257457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625175 2 9 0 -3.559696 -0.992426 1.760089 3 9 0 -6.957357 -0.900079 -1.465842 4 8 0 -0.770165 0.263994 -1.213834 5 7 0 -2.124555 1.985148 0.756964 6 7 0 1.552755 -1.074005 0.258685 7 7 0 -1.844975 2.693608 -0.358467 8 7 0 -3.712055 3.486064 0.628946 9 7 0 8.602594 0.953140 -1.736084 10 6 0 -1.495268 -0.220712 -0.108244 11 6 0 -0.875458 -1.589149 0.299736 12 6 0 -1.368586 0.791864 1.058041 13 6 0 -2.971496 -0.418793 -0.465681 14 6 0 -0.802950 -2.541046 -0.895486 15 6 0 0.485723 -1.415526 0.911822 16 6 0 -3.933510 -0.789587 0.474204 17 6 0 -3.419595 -0.220222 -1.772638 18 6 0 2.651073 -0.970530 1.080287 19 6 0 -5.275007 -0.957514 0.170313 20 6 0 -4.755525 -0.378301 -2.129776 21 6 0 -3.245025 2.459668 1.321373 22 6 0 2.405817 -1.244611 2.403389 23 6 0 -5.663422 -0.744453 -1.145944 24 6 0 3.937304 -0.573022 0.495448 25 6 0 -2.825487 3.582296 -0.389074 26 6 0 5.135060 -0.651167 1.222388 27 6 0 3.973701 -0.098929 -0.824894 28 6 0 6.336396 -0.258333 0.654175 29 6 0 5.169957 0.295095 -1.404344 30 6 0 6.359048 0.218722 -0.665143 31 6 0 7.595659 0.623379 -1.255843 32 1 0 -1.536792 -2.013755 1.062278 33 1 0 -0.316016 1.058768 1.178594 34 1 0 -1.745614 0.384607 1.994853 35 1 0 -0.130033 -2.139141 -1.654287 36 1 0 -1.793306 -2.675586 -1.338458 37 1 0 -0.428777 -3.517760 -0.577800 38 1 0 -0.977623 1.215322 -1.288381 39 1 0 -2.687368 0.059909 -2.521816 40 1 0 -5.989043 -1.241737 0.934545 41 1 0 -5.094195 -0.222230 -3.148239 42 1 0 -3.669177 2.037178 2.221201 43 1 0 3.088556 -1.220885 3.241340 44 1 0 -2.892451 4.325223 -1.171656 45 1 0 5.134689 -1.033685 2.238190 46 1 0 3.046439 -0.042752 -1.385115 47 1 0 7.259817 -0.322963 1.220670 48 1 0 5.191914 0.663896 -2.424882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552181 4.266649 6.300787 0.000000 5 N 4.998658 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809294 7 N 5.875049 4.584256 6.346442 2.791038 1.350654 8 N 7.092626 4.621642 5.844516 4.736273 2.188445 9 N 9.346787 12.803506 15.672254 9.412560 11.061287 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594703 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129159 6.394904 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247901 9.940304 4.300222 5.625584 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880419 3.494059 5.730435 4.168116 1.341335 22 C 1.713245 6.005396 10.136996 5.044507 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614476 11.074623 5.077648 6.584737 25 C 7.019098 5.107450 6.190595 3.989449 2.087005 26 C 4.705459 8.718048 12.390120 6.453245 7.737492 27 C 4.965801 8.014522 10.979102 4.773600 6.635841 28 C 6.079603 9.984717 13.477024 7.366511 8.753940 29 C 6.284878 9.374338 12.186221 5.943258 7.793423 30 C 6.760910 10.282516 13.387288 7.150440 8.781468 31 C 8.185866 11.668275 14.634046 8.373646 10.019400 32 H 2.798472 2.371117 6.083928 3.310067 4.053383 33 H 3.250921 3.881623 7.411986 2.561568 2.075275 34 H 3.284148 2.289591 6.386634 3.355848 2.058567 35 H 4.397639 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943876 5.462241 3.115041 5.120836 37 H 3.893227 4.652493 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345363 0.976535 2.468101 39 H 6.423642 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379767 42 H 5.772673 3.066449 5.747512 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078089 6.605097 44 H 7.962770 6.108825 6.626748 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961878 8.000251 46 H 4.889545 7.378023 10.040790 3.832740 5.953156 47 H 6.784793 10.853618 14.480278 8.411417 9.675166 48 H 7.108407 9.841142 12.287008 6.096962 8.087062 6 7 8 9 10 6 N 0.000000 7 N 5.110807 0.000000 8 N 6.974922 2.255872 0.000000 9 N 7.601885 10.680766 12.792953 0.000000 10 C 3.186407 2.945874 4.381527 10.295369 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557340 2.418693 3.596482 10.356524 1.549703 13 C 4.628483 3.311735 4.122444 11.724150 1.531746 14 C 3.005606 5.364309 6.863879 10.068774 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497858 4.145837 4.284177 12.848205 2.570581 17 C 5.438703 3.601349 4.426024 12.079369 2.544257 18 C 1.375514 5.975815 7.781666 6.859523 4.378010 19 C 6.829327 5.037402 4.732710 14.137636 3.860945 20 C 6.781087 4.587534 4.861347 13.430081 3.839362 21 C 6.052672 2.199257 1.323277 12.328169 3.505694 22 C 2.314428 6.419241 7.934500 7.769517 4.751330 23 C 7.358994 5.198166 4.985513 14.378780 4.327197 24 C 2.448084 6.695879 8.660641 5.392016 5.477354 25 C 6.424152 1.323671 1.353376 11.803726 4.038715 26 C 3.733687 7.899842 9.784697 4.832199 6.776217 27 C 2.825933 6.470921 8.604457 4.833608 5.517069 28 C 4.868773 8.756382 10.723456 3.509510 7.868777 29 C 4.210018 7.487055 9.654361 3.510850 6.809637 30 C 5.062120 8.574679 10.666645 2.592254 7.886287 31 C 6.456903 9.706529 11.815743 1.163311 9.201871 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981150 2.715322 4.210340 9.383396 2.164176 34 H 4.002632 3.298404 3.918115 11.014923 2.202748 35 H 2.761476 5.289201 7.048898 9.264322 2.816822 36 H 4.038818 5.458141 6.746718 11.018189 2.762002 37 H 3.255475 6.374545 7.828774 10.143778 3.496915 38 H 3.746631 1.949967 4.038506 9.594255 1.929475 39 H 5.195728 3.510852 4.766112 11.352466 2.706507 40 H 7.573878 5.859362 5.256440 14.995520 4.724819 41 H 7.517619 5.180963 5.470730 13.819469 4.711035 42 H 6.387448 3.226964 2.153227 12.939536 3.905158 43 H 3.358048 7.254074 8.673424 7.739881 5.764677 44 H 7.138445 2.102534 2.148978 11.992731 4.873243 45 H 4.092715 8.327728 10.063930 5.636372 7.079760 46 H 2.448806 5.698036 7.885824 5.655602 4.721141 47 H 5.836098 9.720628 11.629307 3.489109 8.855957 48 H 4.844101 7.609705 9.827063 3.491539 7.132163 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389098 5.857278 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507440 6.977039 5.317690 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663839 8.283708 6.581565 4.721972 27 C 5.196142 5.734021 6.961832 5.365195 4.112858 28 C 7.342175 7.786704 9.376389 7.653920 5.969577 29 C 6.557539 7.004475 8.226420 6.631611 5.498445 30 C 7.519140 7.938148 9.354425 7.678776 6.297105 31 C 8.892409 9.259597 10.647781 8.982210 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064686 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169440 4.236367 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372763 7.003110 42 H 4.964588 2.862947 3.706465 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339402 6.856965 8.567336 6.880961 4.849530 46 H 4.539972 5.114493 6.099369 4.615085 3.703740 47 H 8.284567 8.701645 10.369799 8.625904 6.868582 48 H 7.022305 7.428815 8.464747 6.967719 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096973 6.825565 4.137983 4.716579 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226062 9.082676 25 C 4.591984 4.089787 7.271860 5.188732 4.737238 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042926 7.454782 2.477650 9.341638 8.830637 28 C 10.285212 10.053369 3.777619 11.642493 11.436585 29 C 9.358344 8.612875 3.757656 10.637004 9.974714 30 C 10.404401 9.850944 4.267309 11.723172 11.226546 31 C 11.743563 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810181 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165381 3.831245 37 H 4.564296 4.609381 4.327021 5.531770 5.566469 38 H 3.982918 2.873764 4.853449 5.031552 4.185705 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333536 4.594441 7.091793 3.969006 5.093691 43 H 7.559925 8.276312 2.219058 8.913459 9.544026 44 H 5.473019 4.615206 7.990426 5.948509 5.148998 45 H 9.241399 9.482840 2.741000 10.613373 10.831666 46 H 7.261854 6.480067 2.663699 8.514846 7.844601 47 H 11.227890 11.091451 4.656133 12.594749 12.473852 48 H 9.684559 8.681313 4.627465 10.905065 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711973 8.829527 0.000000 24 C 7.839975 2.537071 9.741535 0.000000 25 C 2.088525 7.646137 5.229482 7.986513 0.000000 26 C 8.939402 3.032442 11.055537 1.403270 9.159111 27 C 7.953797 3.767315 9.664053 1.403350 7.744051 28 C 9.981798 4.413836 12.143820 2.424843 9.988938 29 C 9.106417 4.950757 10.886209 2.425339 8.704228 30 C 10.060135 5.213949 12.070570 2.799763 9.784965 31 C 11.293114 6.619202 13.329902 4.228706 10.867694 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606535 3.888859 34 H 2.647203 4.478352 5.146707 5.954900 4.132123 35 H 6.301331 4.867798 5.729046 4.859765 6.449890 36 H 5.962636 5.803598 4.329450 6.373686 6.413097 37 H 6.875155 4.699960 5.951095 5.374571 7.496041 38 H 3.674279 5.579256 5.081114 5.526004 3.134633 39 H 4.565077 7.204162 3.375933 7.306898 4.120058 40 H 4.623816 8.522393 2.163736 9.958532 5.918728 41 H 5.530773 9.387014 2.146142 9.745127 5.218664 42 H 1.080783 6.907161 4.801265 8.224957 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439571 44 H 3.133656 8.477951 5.777591 8.568407 1.081138 45 H 9.124893 2.741993 11.319683 2.164045 9.569441 46 H 7.291756 4.025869 8.741354 2.147403 6.972273 47 H 10.867607 5.080313 13.144908 3.409922 10.934152 48 H 9.404316 5.892108 11.020774 3.410621 8.771562 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131356 8.076828 7.509694 8.385239 33 H 5.713145 4.874003 6.801790 6.111519 6.975781 34 H 7.000943 6.394947 8.217644 7.706340 8.531626 35 H 6.181466 4.657359 7.119068 5.837626 6.974675 36 H 7.658881 6.337293 8.712390 7.570754 8.677053 37 H 6.512627 5.579541 7.609809 6.823992 7.748774 38 H 6.866777 5.143703 7.709737 6.217154 7.430234 39 H 8.701440 6.875654 9.571651 7.939875 9.236347 40 H 11.143486 10.181253 12.367786 11.504588 12.536638 41 H 11.132117 9.361618 12.046496 10.424089 11.727617 42 H 9.259557 8.500308 10.384431 9.711319 10.592594 43 H 2.930687 4.310050 4.262440 5.311573 5.294261 44 H 9.743554 8.175416 10.464906 9.016568 10.134602 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289189 3.308206 0.000000 34 H 9.893605 2.581752 1.778910 0.000000 35 H 8.214414 3.061767 4.276263 4.721825 0.000000 36 H 9.952018 2.503468 4.739550 4.525264 1.775950 37 H 9.055405 2.485877 4.903289 4.856035 1.774447 38 H 8.593755 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666469 6.468028 41 H 12.858018 5.795958 6.572172 6.167061 5.527147 42 H 11.873718 4.722311 3.645271 2.546039 6.707204 43 H 6.628721 5.174051 4.587248 5.244095 5.930402 44 H 11.122554 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844850 5.933910 7.029178 6.640083 46 H 4.599548 5.557031 4.369446 5.879676 3.815399 47 H 2.672352 8.959029 7.700922 9.066300 8.134725 48 H 2.673253 8.037761 6.593805 8.230514 6.064153 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404073 0.000000 40 H 4.982637 6.195484 6.007734 4.953965 0.000000 41 H 4.493343 6.263690 4.740443 2.502964 4.302240 42 H 6.196789 7.013696 4.498563 5.231610 4.217647 43 H 6.850057 5.677420 6.556469 8.259279 9.366138 44 H 7.088531 8.242254 3.653995 4.478604 6.709397 45 H 7.967770 6.712122 7.406422 9.221615 11.201794 46 H 5.509730 4.980418 4.217248 5.846296 9.405228 47 H 9.697577 8.517963 8.747403 10.634814 13.283760 48 H 7.818296 7.245007 6.297530 7.902992 11.829243 41 42 43 44 45 41 H 0.000000 42 H 5.997206 0.000000 43 H 10.429835 7.571169 0.000000 44 H 5.425301 4.165325 9.273958 0.000000 45 H 11.588881 9.324084 2.286485 10.236207 0.000000 46 H 8.331311 7.901336 4.774291 7.375310 4.297798 47 H 13.104164 11.225606 4.721101 11.419168 2.461024 48 H 10.349518 10.099055 6.331081 8.962860 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641858813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098812370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000806 -0.000001314 -0.000000996 2 9 0.000000543 -0.000000761 0.000000696 3 9 -0.000000486 0.000000913 0.000001781 4 8 -0.000000354 0.000000593 0.000000405 5 7 0.000000159 -0.000000289 0.000001774 6 7 0.000000022 -0.000000198 -0.000001022 7 7 0.000000091 0.000000246 0.000001833 8 7 0.000000329 -0.000000334 0.000003016 9 7 -0.000000538 0.000000539 -0.000002220 10 6 -0.000000058 0.000000085 0.000000362 11 6 0.000000039 -0.000000150 -0.000000491 12 6 0.000000400 -0.000000528 0.000000839 13 6 -0.000000174 0.000000303 0.000000760 14 6 -0.000000352 0.000000463 -0.000000961 15 6 0.000000305 -0.000000445 -0.000000828 16 6 0.000000145 -0.000000102 0.000000801 17 6 -0.000000529 0.000000949 0.000001037 18 6 0.000000290 -0.000000633 -0.000001309 19 6 0.000000040 0.000000063 0.000001242 20 6 -0.000000644 0.000001177 0.000001328 21 6 0.000000474 -0.000000509 0.000002223 22 6 0.000000701 -0.000001258 -0.000001274 23 6 -0.000000398 0.000000706 0.000001477 24 6 0.000000201 -0.000000369 -0.000001480 25 6 -0.000000004 0.000000279 0.000002599 26 6 0.000000383 -0.000000761 -0.000001889 27 6 -0.000000264 0.000000257 -0.000001306 28 6 0.000000191 -0.000000514 -0.000002111 29 6 -0.000000383 0.000000499 -0.000001472 30 6 -0.000000204 0.000000111 -0.000001894 31 6 -0.000000334 0.000000377 -0.000002084 32 1 0.000000283 -0.000000483 -0.000000459 33 1 0.000000423 -0.000000568 0.000000636 34 1 0.000000657 -0.000000919 0.000000758 35 1 -0.000000587 0.000000786 -0.000000964 36 1 -0.000000486 0.000000692 -0.000000703 37 1 -0.000000281 0.000000279 -0.000001547 38 1 -0.000000355 0.000000647 0.000000923 39 1 -0.000000796 0.000001292 0.000000903 40 1 0.000000267 -0.000000282 0.000001309 41 1 -0.000000997 0.000001673 0.000001517 42 1 0.000000806 -0.000000960 0.000002114 43 1 0.000000997 -0.000001680 -0.000001549 44 1 -0.000000222 0.000000662 0.000003011 45 1 0.000000681 -0.000001245 -0.000002107 46 1 -0.000000440 0.000000550 -0.000000964 47 1 0.000000391 -0.000000823 -0.000002416 48 1 -0.000000738 0.000000984 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 RMS 0.000001023 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 0.000000025 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 16 17 18 63 DE= -6.46D-11 DEPred=-3.26D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00117 0.00253 0.00356 0.00387 0.00581 Eigenvalues --- 0.00743 0.01017 0.01302 0.01429 0.01517 Eigenvalues --- 0.01812 0.01896 0.01918 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02248 0.02258 0.02271 0.02360 Eigenvalues --- 0.02459 0.02499 0.02514 0.02805 0.04027 Eigenvalues --- 0.04870 0.05143 0.05262 0.05616 0.05665 Eigenvalues --- 0.05690 0.05805 0.06332 0.06646 0.06862 Eigenvalues --- 0.07913 0.08121 0.08439 0.09170 0.12682 Eigenvalues --- 0.14461 0.15218 0.15618 0.15958 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16014 Eigenvalues --- 0.16072 0.16094 0.16298 0.16467 0.17116 Eigenvalues --- 0.17459 0.19759 0.20671 0.21885 0.22162 Eigenvalues --- 0.22668 0.22753 0.23246 0.23912 0.24034 Eigenvalues --- 0.24540 0.24684 0.24911 0.24983 0.25028 Eigenvalues --- 0.25242 0.25666 0.25875 0.26541 0.27356 Eigenvalues --- 0.28221 0.28877 0.29966 0.31436 0.32088 Eigenvalues --- 0.32758 0.33687 0.34222 0.34425 0.34452 Eigenvalues --- 0.34465 0.34615 0.34880 0.35275 0.35342 Eigenvalues --- 0.35367 0.35433 0.35477 0.35522 0.35567 Eigenvalues --- 0.35812 0.35903 0.35959 0.36076 0.36585 Eigenvalues --- 0.37019 0.41284 0.41841 0.42362 0.42815 Eigenvalues --- 0.43820 0.44805 0.45089 0.45398 0.46113 Eigenvalues --- 0.46524 0.46742 0.47336 0.47495 0.47757 Eigenvalues --- 0.48910 0.49306 0.49703 0.49916 0.52427 Eigenvalues --- 0.52867 0.53863 0.55297 0.56865 0.60777 Eigenvalues --- 0.63926 0.66371 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.27529621D-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: 0.69203 0.30797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 0.00000 2.55943 R4 2.53591 0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 -0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 0.00000 -0.00000 2.61859 R30 2.63021 0.00000 -0.00000 0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 0.00000 -0.00000 2.05118 R45 2.61988 0.00000 -0.00000 0.00000 -0.00000 2.61988 R46 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R47 2.65148 0.00000 -0.00000 0.00000 -0.00000 2.65148 R48 2.05085 0.00000 -0.00000 0.00000 0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 0.00000 -0.00000 2.05102 R51 2.70031 0.00000 -0.00000 0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 -0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 0.00000 -0.00000 0.00000 -0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 0.00000 2.09113 A4 1.91224 0.00000 -0.00000 0.00000 0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 -0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 -0.00000 0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.90838 0.00000 -0.00000 0.00000 0.00000 1.90838 A14 1.91654 0.00000 0.00000 -0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 -0.00000 1.85762 A18 1.92545 0.00000 -0.00000 0.00000 0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 0.00000 1.88415 A21 1.91789 0.00000 -0.00000 0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 -0.00000 0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 -0.00000 0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A31 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 -0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 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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=-5.726154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648157 2.625175 2 9 0 -3.559699 -0.992431 1.760086 3 9 0 -6.957354 -0.900082 -1.465851 4 8 0 -0.770164 0.264003 -1.213828 5 7 0 -2.124562 1.985148 0.756972 6 7 0 1.552757 -1.074003 0.258684 7 7 0 -1.844982 2.693612 -0.358455 8 7 0 -3.712067 3.486058 0.628956 9 7 0 8.602600 0.953120 -1.736092 10 6 0 -1.495268 -0.220708 -0.108241 11 6 0 -0.875457 -1.589145 0.299735 12 6 0 -1.368590 0.791864 1.058047 13 6 0 -2.971495 -0.418791 -0.465682 14 6 0 -0.802947 -2.541039 -0.895489 15 6 0 0.485725 -1.415522 0.911821 16 6 0 -3.933510 -0.789589 0.474201 17 6 0 -3.419593 -0.220217 -1.772639 18 6 0 2.651074 -0.970526 1.080287 19 6 0 -5.275006 -0.957518 0.170306 20 6 0 -4.755522 -0.378298 -2.129780 21 6 0 -3.245034 2.459662 1.321382 22 6 0 2.405817 -1.244603 2.403390 23 6 0 -5.663420 -0.744454 -1.145950 24 6 0 3.937307 -0.573022 0.495446 25 6 0 -2.825497 3.582297 -0.389062 26 6 0 5.135060 -0.651151 1.222392 27 6 0 3.973707 -0.098949 -0.824903 28 6 0 6.336396 -0.258321 0.654178 29 6 0 5.169964 0.295070 -1.404354 30 6 0 6.359052 0.218712 -0.665147 31 6 0 7.595664 0.623364 -1.255849 32 1 0 -1.536790 -2.013755 1.062276 33 1 0 -0.316021 1.058771 1.178602 34 1 0 -1.745618 0.384604 1.994857 35 1 0 -0.130031 -2.139131 -1.654289 36 1 0 -1.793303 -2.675580 -1.338461 37 1 0 -0.428772 -3.517753 -0.577806 38 1 0 -0.977624 1.215330 -1.288374 39 1 0 -2.687365 0.059918 -2.521815 40 1 0 -5.989043 -1.241745 0.934536 41 1 0 -5.094190 -0.222224 -3.148243 42 1 0 -3.669186 2.037167 2.221206 43 1 0 3.088556 -1.220877 3.241341 44 1 0 -2.892463 4.325226 -1.171642 45 1 0 5.134687 -1.033652 2.238201 46 1 0 3.046447 -0.042785 -1.385128 47 1 0 7.259815 -0.322938 1.220678 48 1 0 5.191924 0.663854 -2.424898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552177 4.266649 6.300787 0.000000 5 N 4.998652 3.454248 6.051559 2.946318 0.000000 6 N 2.562297 5.328983 8.684829 3.058515 4.809300 7 N 5.875043 4.584254 6.346440 2.791039 1.350654 8 N 7.092620 4.621638 5.844513 4.736273 2.188445 9 N 9.346788 12.803513 15.672254 9.412564 11.061305 10 C 3.817809 2.889304 5.669129 1.408206 2.451613 11 C 2.841049 3.113494 6.370367 2.395020 3.813778 12 C 3.594698 2.911619 6.361369 2.407939 1.444322 13 C 4.995609 2.372570 4.137517 2.423177 2.826853 14 C 3.952397 4.129158 6.394902 2.823239 4.996365 15 C 1.750012 4.154998 7.830608 2.986042 4.289770 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229941 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247904 9.940305 4.300221 5.625588 19 C 6.547654 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880414 3.494056 5.730433 4.168116 1.341335 22 C 1.713245 6.005398 10.136996 5.044504 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614480 11.074623 5.077648 6.584746 25 C 7.019092 5.107448 6.190592 3.989449 2.087005 26 C 4.705459 8.718051 12.390120 6.453243 7.737493 27 C 4.965802 8.014529 10.979104 4.773606 6.635863 28 C 6.079603 9.984721 13.477023 7.366510 8.753944 29 C 6.284879 9.374345 12.186222 5.943264 7.793447 30 C 6.760911 10.282521 13.387289 7.150443 8.781483 31 C 8.185867 11.668281 14.634046 8.373649 10.019417 32 H 2.798472 2.371117 6.083930 3.310067 4.053382 33 H 3.250914 3.881623 7.411986 2.561567 2.075275 34 H 3.284143 2.289592 6.386635 3.355848 2.058567 35 H 4.397641 4.973480 6.941404 2.525635 5.177066 36 H 4.823174 3.943873 5.462238 3.115043 5.120835 37 H 3.893232 4.652493 7.089655 3.850033 5.910944 38 H 5.149714 4.564474 6.345363 0.976535 2.468102 39 H 6.423640 4.494784 4.502162 2.329836 3.843657 40 H 6.965190 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772668 3.066446 5.747510 4.831967 2.128979 43 H 2.450476 6.815100 11.098687 6.078085 6.605095 44 H 7.962764 6.108823 6.626744 4.582517 3.128129 45 H 4.438876 8.707619 12.647343 6.961873 8.000243 46 H 4.889545 7.378032 10.040792 3.832751 5.953187 47 H 6.784793 10.853620 14.480277 8.411414 9.675165 48 H 7.108407 9.841152 12.287009 6.096971 8.087093 6 7 8 9 10 6 N 0.000000 7 N 5.110813 0.000000 8 N 6.974928 2.255872 0.000000 9 N 7.601885 10.680785 12.792976 0.000000 10 C 3.186409 2.945874 4.381526 10.295374 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557346 2.418693 3.596482 10.356537 1.549703 13 C 4.628484 3.311734 4.122442 11.724153 1.531746 14 C 3.005604 5.364310 6.863878 10.068768 2.546174 15 C 1.296835 4.891910 6.459640 8.860337 2.528328 16 C 5.497860 4.145836 4.284174 12.848210 2.570581 17 C 5.438703 3.601349 4.426022 12.079370 2.544257 18 C 1.375514 5.975819 7.781671 6.859524 4.378011 19 C 6.829328 5.037401 4.732707 14.137639 3.860945 20 C 6.781087 4.587533 4.861344 13.430081 3.839362 21 C 6.052678 2.199257 1.323277 12.328189 3.505694 22 C 2.314428 6.419238 7.934499 7.769518 4.751328 23 C 7.358995 5.198165 4.985510 14.378781 4.327197 24 C 2.448084 6.695887 8.660650 5.392016 5.477357 25 C 6.424158 1.323671 1.353376 11.803748 4.038714 26 C 3.733689 7.899842 9.784698 4.832199 6.776217 27 C 2.825932 6.470944 8.604482 4.833608 5.517076 28 C 4.868774 8.756386 10.723461 3.509509 7.868778 29 C 4.210017 7.487081 9.654389 3.510850 6.809645 30 C 5.062120 8.574694 10.666663 2.592254 7.886291 31 C 6.456903 9.706547 11.815764 1.163311 9.201876 32 H 3.327791 4.926740 5.930222 10.928881 2.141693 33 H 2.981158 2.715322 4.210340 9.383411 2.164176 34 H 4.002637 3.298404 3.918115 11.014936 2.202748 35 H 2.761474 5.289202 7.048897 9.264316 2.816822 36 H 4.038816 5.458141 6.746715 11.018184 2.762003 37 H 3.255471 6.374546 7.828772 10.143767 3.496915 38 H 3.746634 1.949968 4.038506 9.594264 1.929475 39 H 5.195727 3.510852 4.766111 11.352466 2.706507 40 H 7.573880 5.859360 5.256436 14.995524 4.724819 41 H 7.517618 5.180962 5.470727 13.819467 4.711035 42 H 6.387453 3.226964 2.153227 12.939556 3.905157 43 H 3.358048 7.254071 8.673422 7.739882 5.764675 44 H 7.138451 2.102535 2.148978 11.992755 4.873242 45 H 4.092717 8.327718 10.063920 5.636372 7.079758 46 H 2.448804 5.698070 7.885859 5.655602 4.721152 47 H 5.836099 9.720626 11.629307 3.489109 8.855957 48 H 4.844099 7.609740 9.827100 3.491539 7.132173 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839798 4.484745 17 C 3.555464 3.639190 1.395836 3.605890 4.887390 18 C 3.664474 4.389102 5.857279 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862383 5.826288 20 C 4.735356 4.796126 2.440002 4.671591 6.147994 21 C 4.801198 2.524270 3.399105 5.990436 5.394752 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187932 6.518952 24 C 4.922753 5.507447 6.977041 5.317688 3.577233 25 C 5.569642 3.464566 4.004483 6.468572 6.134711 26 C 6.152840 6.663840 8.283708 6.581567 4.721973 27 C 5.196141 5.734038 6.961837 5.365185 4.112857 28 C 7.342176 7.786708 9.376389 7.653920 5.969577 29 C 6.557537 7.004493 8.226424 6.631601 5.498444 30 C 7.519140 7.938159 9.354428 7.678771 6.297105 31 C 8.892409 9.259609 10.647784 8.982204 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614592 34 H 2.743412 1.088863 2.863995 4.219256 3.064688 35 H 2.162488 4.181092 3.527928 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728757 39 H 3.736785 3.884627 2.130158 3.600131 4.902578 40 H 5.164535 5.049693 3.426873 5.650907 6.477139 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706464 6.236112 5.558672 43 H 4.949956 5.355749 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796907 7.182474 6.979194 45 H 6.339404 6.856958 8.567334 6.880969 4.849531 46 H 4.539969 5.114518 6.099376 4.615069 3.703739 47 H 8.284568 8.701644 10.369798 8.625907 6.868583 48 H 7.022303 7.428838 8.464753 6.967705 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749455 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096972 6.825570 4.137980 4.716577 22 C 6.641979 7.240441 1.373270 8.004007 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873824 7.706663 1.467802 9.226064 9.082675 25 C 4.591982 4.089785 7.271864 5.188729 4.737236 26 C 9.100435 9.074028 2.508461 10.467579 10.446775 27 C 8.042931 7.454783 2.477650 9.341642 8.830638 28 C 10.285213 10.053368 3.777619 11.642494 11.436584 29 C 9.358349 8.612877 3.757656 10.637008 9.974715 30 C 10.404404 9.850944 4.267310 11.723174 11.226546 31 C 11.743567 11.059593 5.696226 13.045584 12.422515 32 H 2.754756 3.846877 4.315884 3.985662 4.819146 33 H 4.122966 4.469652 3.596021 5.447349 5.720116 34 H 2.911700 4.166776 4.690812 4.193668 5.162767 35 H 4.562695 3.810178 4.071620 5.585350 4.972101 36 H 3.379821 2.976934 5.339479 4.165378 3.831244 37 H 4.564295 4.609380 4.327018 5.531768 5.566468 38 H 3.982917 2.873764 4.853449 5.031551 4.185704 39 H 3.354199 1.084388 6.521953 3.870217 2.150116 40 H 2.154430 3.869676 8.645601 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333534 4.594440 7.091798 3.969003 5.093690 43 H 7.559926 8.276310 2.219058 8.913460 9.544025 44 H 5.473017 4.615204 7.990430 5.948506 5.148995 45 H 9.241399 9.482838 2.741000 10.613373 10.831665 46 H 7.261861 6.480071 2.663699 8.514851 7.844602 47 H 11.227891 11.091450 4.656133 12.594750 12.473851 48 H 9.684566 8.681315 4.627465 10.905070 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839985 2.537071 9.741536 0.000000 25 C 2.088525 7.646136 5.229480 7.986522 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159111 27 C 7.953821 3.767316 9.664055 1.403350 7.744076 28 C 9.981804 4.413836 12.143820 2.424843 9.988943 29 C 9.106442 4.950759 10.886211 2.425339 8.704256 30 C 10.060151 5.213950 12.070571 2.799763 9.784982 31 C 11.293133 6.619202 13.329903 4.228706 10.867714 32 H 4.795487 4.234895 4.849377 5.688826 5.923085 33 H 3.249923 3.770151 6.103264 4.606544 3.888859 34 H 2.647203 4.478352 5.146708 5.954907 4.132123 35 H 6.301330 4.867799 5.729042 4.859763 6.449890 36 H 5.962633 5.803598 4.329447 6.373684 6.413096 37 H 6.875154 4.699961 5.951093 5.374566 7.496041 38 H 3.674280 5.579253 5.081114 5.526008 3.134633 39 H 4.565077 7.204160 3.375933 7.306897 4.120057 40 H 4.623813 8.522395 2.163736 9.958534 5.918725 41 H 5.530772 9.387012 2.146142 9.745125 5.218661 42 H 1.080783 6.907161 4.801263 8.224966 3.148450 43 H 7.572778 1.081137 9.801651 2.946189 8.439568 44 H 3.133656 8.477949 5.777588 8.568416 1.081138 45 H 9.124885 2.741991 11.319682 2.164045 9.569431 46 H 7.291788 4.025871 8.741357 2.147403 6.972309 47 H 10.867607 5.080312 13.144908 3.409922 10.934150 48 H 9.404350 5.892110 11.020776 3.410621 8.771600 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076828 7.509693 8.385239 33 H 5.713145 4.874025 6.801794 6.111541 6.975795 34 H 7.000944 6.394963 8.217648 7.706357 8.531637 35 H 6.181469 4.657348 7.119069 5.837615 6.974670 36 H 7.658883 6.337284 8.712391 7.570745 8.677049 37 H 6.512630 5.579525 7.609808 6.823976 7.748765 38 H 6.866775 5.143717 7.709738 6.217168 7.430241 39 H 8.701438 6.875655 9.571649 7.939876 9.236346 40 H 11.143488 10.181257 12.367788 11.504592 12.536642 41 H 11.132115 9.361617 12.046494 10.424088 11.727615 42 H 9.259559 8.500329 10.384437 9.711342 10.592610 43 H 2.930686 4.310052 4.262440 5.311576 5.294262 44 H 9.743554 8.175442 10.464911 9.016598 10.134620 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289204 3.308206 0.000000 34 H 9.893617 2.581751 1.778910 0.000000 35 H 8.214408 3.061767 4.276265 4.721825 0.000000 36 H 9.952013 2.503468 4.739551 4.525263 1.775950 37 H 9.055395 2.485877 4.903290 4.856034 1.774447 38 H 8.593763 4.033015 2.558945 3.472683 3.479184 39 H 10.375973 4.297632 4.507113 4.625217 3.482582 40 H 13.885989 4.520494 6.126591 4.666470 6.468025 41 H 12.858016 5.795960 6.572172 6.167062 5.527143 42 H 11.873736 4.722309 3.645271 2.546039 6.707202 43 H 6.628723 5.174051 4.587246 5.244095 5.930403 44 H 11.122575 6.856450 4.778224 5.183673 7.046410 45 H 4.583721 6.844853 5.933902 7.029172 6.640091 46 H 4.599548 5.557029 4.369477 5.879698 3.815380 47 H 2.672352 8.959030 7.700921 9.066301 8.134729 48 H 2.673254 8.037759 6.593832 8.230535 6.064137 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111691 4.656194 2.404073 0.000000 40 H 4.982633 6.195483 6.007734 4.953965 0.000000 41 H 4.493342 6.263688 4.740442 2.502963 4.302240 42 H 6.196786 7.013694 4.498563 5.231609 4.217644 43 H 6.850058 5.677422 6.556465 8.259277 9.366140 44 H 7.088530 8.242253 3.653995 4.478603 6.709393 45 H 7.967777 6.712133 7.406416 9.221612 11.201795 46 H 5.509715 4.980394 4.217270 5.846298 9.405234 47 H 9.697580 8.517967 8.747401 10.634812 13.283762 48 H 7.818283 7.244985 6.297550 7.902994 11.829248 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429833 7.571169 0.000000 44 H 5.425298 4.165325 9.273956 0.000000 45 H 11.588879 9.324076 2.286481 10.236197 0.000000 46 H 8.331311 7.901366 4.774294 7.375347 4.297798 47 H 13.104162 11.225606 4.721099 11.419167 2.461024 48 H 10.349517 10.099086 6.331084 8.962901 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865467 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2640444661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2097398157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 954. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000779 -0.000001316 -0.000001012 2 9 0.000000536 -0.000000755 0.000000674 3 9 -0.000000491 0.000000915 0.000001784 4 8 -0.000000381 0.000000601 0.000000354 5 7 0.000000265 -0.000000307 0.000001671 6 7 0.000000074 -0.000000184 -0.000000976 7 7 0.000000013 0.000000218 0.000001866 8 7 0.000000309 -0.000000199 0.000002898 9 7 -0.000000530 0.000000555 -0.000002222 10 6 -0.000000014 0.000000070 0.000000429 11 6 0.000000050 -0.000000117 -0.000000476 12 6 0.000000375 -0.000000480 0.000000833 13 6 -0.000000136 0.000000310 0.000000743 14 6 -0.000000345 0.000000444 -0.000000962 15 6 0.000000264 -0.000000482 -0.000000822 16 6 0.000000127 -0.000000128 0.000000897 17 6 -0.000000578 0.000000958 0.000000981 18 6 0.000000316 -0.000000618 -0.000001306 19 6 0.000000014 0.000000072 0.000001214 20 6 -0.000000681 0.000001160 0.000001358 21 6 0.000000522 -0.000000566 0.000002256 22 6 0.000000742 -0.000001254 -0.000001331 23 6 -0.000000346 0.000000723 0.000001441 24 6 0.000000166 -0.000000378 -0.000001493 25 6 0.000000000 0.000000246 0.000002670 26 6 0.000000319 -0.000000783 -0.000001917 27 6 -0.000000299 0.000000247 -0.000001236 28 6 0.000000197 -0.000000584 -0.000001967 29 6 -0.000000528 0.000000517 -0.000001520 30 6 -0.000000248 0.000000099 -0.000001862 31 6 -0.000000166 0.000000423 -0.000002171 32 1 0.000000282 -0.000000484 -0.000000467 33 1 0.000000409 -0.000000572 0.000000637 34 1 0.000000649 -0.000000938 0.000000756 35 1 -0.000000580 0.000000790 -0.000000968 36 1 -0.000000496 0.000000693 -0.000000703 37 1 -0.000000281 0.000000281 -0.000001544 38 1 -0.000000340 0.000000646 0.000000929 39 1 -0.000000774 0.000001286 0.000000910 40 1 0.000000273 -0.000000280 0.000001317 41 1 -0.000000992 0.000001669 0.000001527 42 1 0.000000770 -0.000000965 0.000002168 43 1 0.000000999 -0.000001677 -0.000001555 44 1 -0.000000222 0.000000645 0.000003025 45 1 0.000000691 -0.000001267 -0.000002123 46 1 -0.000000416 0.000000575 -0.000000954 47 1 0.000000422 -0.000000837 -0.000002435 48 1 -0.000000722 0.000001024 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003025 RMS 0.000001024 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 0.000000024 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 17 18 64 DE= 8.37D-11 DEPred=-5.73D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00143 0.00271 0.00346 0.00383 0.00574 Eigenvalues --- 0.00748 0.01013 0.01248 0.01427 0.01517 Eigenvalues --- 0.01812 0.01897 0.01910 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02244 0.02247 0.02258 0.02271 0.02350 Eigenvalues --- 0.02455 0.02504 0.02513 0.02802 0.04025 Eigenvalues --- 0.04870 0.05124 0.05259 0.05604 0.05663 Eigenvalues --- 0.05690 0.05795 0.06291 0.06624 0.06858 Eigenvalues --- 0.07889 0.08093 0.08412 0.09167 0.12661 Eigenvalues --- 0.14313 0.15138 0.15600 0.15953 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16073 0.16096 0.16298 0.16462 0.17116 Eigenvalues --- 0.17405 0.19762 0.20718 0.21808 0.22157 Eigenvalues --- 0.22646 0.22738 0.23221 0.23884 0.24026 Eigenvalues --- 0.24511 0.24697 0.24910 0.24981 0.25015 Eigenvalues --- 0.25254 0.25672 0.25871 0.26509 0.27345 Eigenvalues --- 0.28222 0.28856 0.29960 0.31435 0.32080 Eigenvalues --- 0.32746 0.33658 0.34228 0.34409 0.34450 Eigenvalues --- 0.34460 0.34616 0.34881 0.35262 0.35342 Eigenvalues --- 0.35367 0.35412 0.35469 0.35524 0.35562 Eigenvalues --- 0.35830 0.35904 0.35954 0.36079 0.36581 Eigenvalues --- 0.37088 0.41267 0.41944 0.42355 0.42808 Eigenvalues --- 0.43791 0.44768 0.45075 0.45397 0.46091 Eigenvalues --- 0.46523 0.46619 0.47217 0.47487 0.47730 Eigenvalues --- 0.48867 0.49316 0.49655 0.49897 0.52387 Eigenvalues --- 0.52852 0.53839 0.55239 0.56919 0.60696 Eigenvalues --- 0.63782 0.66364 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.75126060D-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= 1.43024572D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.763737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648170 2.625177 2 9 0 -3.559695 -0.992418 1.760094 3 9 0 -6.957360 -0.900078 -1.465832 4 8 0 -0.770166 0.263983 -1.213840 5 7 0 -2.124548 1.985149 0.756952 6 7 0 1.552753 -1.074007 0.258687 7 7 0 -1.844965 2.693605 -0.358481 8 7 0 -3.712043 3.486069 0.628928 9 7 0 8.602588 0.953161 -1.736076 10 6 0 -1.495268 -0.220717 -0.108246 11 6 0 -0.875460 -1.589153 0.299739 12 6 0 -1.368582 0.791864 1.058034 13 6 0 -2.971496 -0.418796 -0.465680 14 6 0 -0.802954 -2.541055 -0.895479 15 6 0 0.485722 -1.415530 0.911824 16 6 0 -3.933510 -0.789584 0.474208 17 6 0 -3.419598 -0.220230 -1.772637 18 6 0 2.651071 -0.970532 1.080288 19 6 0 -5.275007 -0.957509 0.170320 20 6 0 -4.755528 -0.378309 -2.129772 21 6 0 -3.245016 2.459674 1.321360 22 6 0 2.405817 -1.244614 2.403391 23 6 0 -5.663424 -0.744454 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825475 3.582295 -0.389092 26 6 0 5.135062 -0.651199 1.222378 27 6 0 3.973693 -0.098892 -0.824880 28 6 0 6.336397 -0.258359 0.654166 29 6 0 5.169948 0.295138 -1.404328 30 6 0 6.359044 0.218733 -0.665137 31 6 0 7.595654 0.623396 -1.255836 32 1 0 -1.536794 -2.013755 1.062283 33 1 0 -0.316011 1.058767 1.178585 34 1 0 -1.745610 0.384612 1.994848 35 1 0 -0.130036 -2.139154 -1.654281 36 1 0 -1.793310 -2.675595 -1.338450 37 1 0 -0.428782 -3.517768 -0.577789 38 1 0 -0.977618 1.215312 -1.288389 39 1 0 -2.687371 0.059896 -2.521817 40 1 0 -5.989043 -1.241727 0.934555 41 1 0 -5.094200 -0.222241 -3.148235 42 1 0 -3.669170 2.037188 2.221188 43 1 0 3.088557 -1.220886 3.241340 44 1 0 -2.892437 4.325219 -1.171677 45 1 0 5.134696 -1.033748 2.238168 46 1 0 3.046427 -0.042692 -1.385092 47 1 0 7.259823 -0.323015 1.220652 48 1 0 5.191900 0.663967 -2.424855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998662 3.454250 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809288 7 N 5.875053 4.584258 6.346445 2.791038 1.350654 8 N 7.092630 4.621644 5.844518 4.736272 2.188445 9 N 9.346786 12.803500 15.672253 9.412556 11.061268 10 C 3.817814 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594707 2.911619 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129160 6.394906 2.823237 4.996365 15 C 1.750012 4.154995 7.830608 2.986045 4.289768 16 C 5.229889 1.354393 3.594390 3.737145 3.324369 17 C 6.229943 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300222 5.625579 19 C 6.547653 2.338995 2.347468 4.868423 4.350720 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880424 3.494059 5.730434 4.168115 1.341335 22 C 1.713245 6.005394 10.136995 5.044510 5.802270 23 C 7.499473 3.596134 1.341947 4.996552 4.857506 24 C 3.976784 7.614472 11.074622 5.077647 6.584728 25 C 7.019102 5.107453 6.190599 3.989448 2.087004 26 C 4.705459 8.718048 12.390121 6.453250 7.737499 27 C 4.965800 8.014512 10.979100 4.773590 6.635809 28 C 6.079603 9.984716 13.477024 7.366514 8.753942 29 C 6.284877 9.374328 12.186219 5.943249 7.793391 30 C 6.760909 10.282510 13.387288 7.150437 8.781452 31 C 8.185865 11.668269 14.634046 8.373642 10.019382 32 H 2.798471 2.371117 6.083928 3.310068 4.053383 33 H 3.250926 3.881623 7.411986 2.561569 2.075275 34 H 3.284152 2.289591 6.386633 3.355849 2.058567 35 H 4.397637 4.973482 6.941410 2.525633 5.177065 36 H 4.823170 3.943878 5.462243 3.115040 5.120836 37 H 3.893223 4.652495 7.089659 3.850033 5.910944 38 H 5.149722 4.564476 6.345366 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843657 40 H 6.965187 2.577868 2.610790 5.841185 5.037717 41 H 8.341818 5.199959 2.600252 4.761887 5.379767 42 H 5.772678 3.066448 5.747508 4.831966 2.128979 43 H 2.450477 6.815096 11.098686 6.078092 6.605097 44 H 7.962774 6.108828 6.626753 4.582515 3.128129 45 H 4.438876 8.707622 12.647344 6.961886 8.000273 46 H 4.889543 7.378009 10.040786 3.832722 5.953106 47 H 6.784794 10.853620 14.480279 8.411423 9.675177 48 H 7.108405 9.841130 12.287005 6.096948 8.087017 6 7 8 9 10 6 N 0.000000 7 N 5.110800 0.000000 8 N 6.974916 2.255872 0.000000 9 N 7.601886 10.680744 12.792928 0.000000 10 C 3.186404 2.945874 4.381527 10.295363 0.000000 11 C 2.482595 4.440181 5.823440 10.022040 1.556673 12 C 3.557334 2.418692 3.596482 10.356510 1.549703 13 C 4.628481 3.311737 4.122445 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068782 2.546174 15 C 1.296835 4.891908 6.459639 8.860338 2.528328 16 C 5.497856 4.145840 4.284179 12.848201 2.570581 17 C 5.438702 3.601352 4.426024 12.079368 2.544257 18 C 1.375514 5.975809 7.781661 6.859523 4.378009 19 C 6.829326 5.037405 4.732712 14.137633 3.860945 20 C 6.781087 4.587538 4.861348 13.430081 3.839362 21 C 6.052666 2.199257 1.323277 12.328148 3.505694 22 C 2.314428 6.419240 7.934500 7.769516 4.751331 23 C 7.358994 5.198169 4.985514 14.378779 4.327197 24 C 2.448084 6.695868 8.660630 5.392016 5.477351 25 C 6.424145 1.323671 1.353376 11.803700 4.038715 26 C 3.733685 7.899848 9.784704 4.832200 6.776219 27 C 2.825936 6.470884 8.604420 4.833608 5.517058 28 C 4.868772 8.756382 10.723457 3.509510 7.868778 29 C 4.210021 7.487018 9.654322 3.510850 6.809628 30 C 5.062120 8.574660 10.666625 2.592255 7.886283 31 C 6.456904 9.706508 11.815721 1.163310 9.201867 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981143 2.715321 4.210339 9.383380 2.164176 34 H 4.002627 3.298404 3.918115 11.014910 2.202748 35 H 2.761479 5.289200 7.048897 9.264331 2.816822 36 H 4.038820 5.458142 6.746719 11.018197 2.762002 37 H 3.255479 6.374545 7.828774 10.143790 3.496915 38 H 3.746626 1.949966 4.038505 9.594243 1.929476 39 H 5.195728 3.510854 4.766111 11.352466 2.706507 40 H 7.573877 5.859365 5.256443 14.995516 4.724819 41 H 7.517620 5.180966 5.470730 13.819470 4.711035 42 H 6.387443 3.226964 2.153227 12.939517 3.905157 43 H 3.358048 7.254073 8.673424 7.739877 5.764678 44 H 7.138438 2.102535 2.148978 11.992703 4.873243 45 H 4.092710 8.327749 10.063955 5.636373 7.079766 46 H 2.448812 5.697979 7.885769 5.655603 4.721124 47 H 5.836095 9.720638 11.629320 3.489109 8.855961 48 H 4.844104 7.609652 9.827007 3.491539 7.132150 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852708 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389094 5.857277 4.277907 2.217011 19 C 4.446543 4.371328 2.449668 4.862387 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394751 22 C 3.912906 4.494809 6.150532 4.781162 2.437365 23 C 5.072287 5.065909 2.795582 5.187936 6.518951 24 C 4.922753 5.507433 6.977037 5.317694 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152836 6.663844 8.283709 6.581558 4.721971 27 C 5.196145 5.733996 6.961825 5.365212 4.112859 28 C 7.342174 7.786705 9.376390 7.653917 5.969575 29 C 6.557541 7.004451 8.226413 6.631627 5.498446 30 C 7.519141 7.938136 9.354422 7.678783 6.297105 31 C 8.892410 9.259584 10.647778 8.982217 7.707600 32 H 1.095045 2.810660 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743411 1.088863 2.863994 4.219256 3.064685 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236367 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780897 3.728757 39 H 3.736785 3.884626 2.130158 3.600132 4.902580 40 H 5.164535 5.049693 3.426873 5.650911 6.477137 41 H 5.617361 5.709759 3.426457 5.372765 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558671 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419740 4.447285 4.796912 7.182475 6.979193 45 H 6.339396 6.856981 8.567340 6.880945 4.849526 46 H 4.539977 5.114455 6.099358 4.615113 3.703743 47 H 8.284564 8.701653 10.369801 8.625896 6.868581 48 H 7.022309 7.428782 8.464738 6.967743 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825561 4.137983 4.716578 22 C 6.641977 7.240443 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873819 7.706663 1.467802 9.226060 9.082676 25 C 4.591987 4.089789 7.271854 5.188735 4.737241 26 C 9.100434 9.074032 2.508461 10.467578 10.446777 27 C 8.042918 7.454778 2.477650 9.341633 8.830635 28 C 10.285211 10.053371 3.777618 11.642493 11.436587 29 C 9.358336 8.612871 3.757656 10.636998 9.974712 30 C 10.404397 9.850943 4.267309 11.723169 11.226546 31 C 11.743559 11.059591 5.696226 13.045578 12.422515 32 H 2.754754 3.846876 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596010 5.447349 5.720116 34 H 2.911698 4.166775 4.690804 4.193667 5.162765 35 H 4.562699 3.810183 4.071622 5.585355 4.972107 36 H 3.379826 2.976936 5.339481 4.165384 3.831247 37 H 4.564297 4.609382 4.327023 5.531772 5.566471 38 H 3.982920 2.873767 4.853446 5.031554 4.185708 39 H 3.354198 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594438 7.091790 3.969003 5.093688 43 H 7.559924 8.276313 2.219058 8.913458 9.544027 44 H 5.473023 4.615210 7.990420 5.948514 5.149003 45 H 9.241402 9.482842 2.740999 10.613375 10.831668 46 H 7.261843 6.480061 2.663699 8.514838 7.844596 47 H 11.227892 11.091454 4.656133 12.594751 12.473855 48 H 9.684549 8.681307 4.627465 10.905057 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711973 8.829526 0.000000 24 C 7.839966 2.537070 9.741534 0.000000 25 C 2.088525 7.646137 5.229486 7.986502 0.000000 26 C 8.939410 3.032443 11.055538 1.403270 9.159118 27 C 7.953765 3.767312 9.664050 1.403350 7.744012 28 C 9.981801 4.413836 12.143821 2.424843 9.988939 29 C 9.106383 4.950755 10.886206 2.425339 8.704188 30 C 10.060118 5.213948 12.070569 2.799762 9.784944 31 C 11.293095 6.619200 13.329901 4.228706 10.867670 32 H 4.795489 4.234894 4.849375 5.688827 5.923087 33 H 3.249923 3.770153 6.103264 4.606525 3.888858 34 H 2.647204 4.478351 5.146706 5.954893 4.132124 35 H 6.301330 4.867797 5.729048 4.859769 6.449889 36 H 5.962636 5.803597 4.329452 6.373689 6.413098 37 H 6.875156 4.699959 5.951096 5.374576 7.496042 38 H 3.674278 5.579257 5.081117 5.525998 3.134632 39 H 4.565076 7.204164 3.375933 7.306898 4.120059 40 H 4.623816 8.522391 2.163736 9.958529 5.918732 41 H 5.530771 9.387015 2.146142 9.745127 5.218666 42 H 1.080783 6.907162 4.801261 8.224949 3.148450 43 H 7.572780 1.081137 9.801651 2.946187 8.439570 44 H 3.133656 8.477950 5.777596 8.568395 1.081138 45 H 9.124917 2.741996 11.319684 2.164045 9.569465 46 H 7.291706 4.025866 8.741348 2.147403 6.972214 47 H 10.867619 5.080314 13.144910 3.409922 10.934164 48 H 9.404268 5.892105 11.020769 3.410621 8.771503 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811451 6.131358 8.076826 7.509697 8.385240 33 H 5.713151 4.873972 6.801792 6.111490 6.975767 34 H 7.000947 6.394925 8.217645 7.706318 8.531615 35 H 6.181459 4.657377 7.119064 5.837643 6.974682 36 H 7.658874 6.337308 8.712387 7.570769 8.677059 37 H 6.512617 5.579565 7.609804 6.824016 7.748784 38 H 6.866781 5.143681 7.709738 6.217132 7.430224 39 H 8.701443 6.875651 9.571653 7.939872 9.236347 40 H 11.143486 10.181246 12.367785 11.504581 12.536634 41 H 11.132119 9.361617 12.046498 10.424089 11.727618 42 H 9.259565 8.500278 10.384434 9.711288 10.592579 43 H 2.930689 4.310044 4.262440 5.311567 5.294257 44 H 9.743561 8.175376 10.464907 9.016525 10.134580 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289174 3.308206 0.000000 34 H 9.893593 2.581753 1.778910 0.000000 35 H 8.214422 3.061767 4.276262 4.721824 0.000000 36 H 9.952025 2.503468 4.739550 4.525264 1.775950 37 H 9.055416 2.485877 4.903289 4.856035 1.774447 38 H 8.593744 4.033015 2.558944 3.472681 3.479183 39 H 10.375974 4.297631 4.507113 4.625215 3.482585 40 H 13.885982 4.520493 6.126591 4.666468 6.468030 41 H 12.858020 5.795957 6.572172 6.167060 5.527149 42 H 11.873701 4.722312 3.645272 2.546040 6.707203 43 H 6.628718 5.174051 4.587249 5.244095 5.930402 44 H 11.122528 6.856452 4.778223 5.183674 7.046409 45 H 4.583722 6.844845 5.933931 7.029193 6.640066 46 H 4.599549 5.557036 4.369398 5.879643 3.815433 47 H 2.672353 8.959027 7.700931 9.066307 8.134717 48 H 2.673254 8.037765 6.593765 8.230484 6.064180 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404076 0.000000 40 H 4.982640 6.195486 6.007736 4.953965 0.000000 41 H 4.493344 6.263691 4.740446 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231607 4.217644 43 H 6.850057 5.677419 6.556469 8.259281 9.366136 44 H 7.088532 8.242254 3.653994 4.478606 6.709402 45 H 7.967755 6.712097 7.406434 9.221618 11.201795 46 H 5.509755 4.980459 4.217211 5.846290 9.405220 47 H 9.697569 8.517950 8.747409 10.634818 13.283761 48 H 7.818319 7.245042 6.297499 7.902988 11.829235 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429836 7.571171 0.000000 44 H 5.425305 4.165325 9.273957 0.000000 45 H 11.588882 9.324108 2.286495 10.236231 0.000000 46 H 8.331309 7.901291 4.774284 7.375249 4.297798 47 H 13.104167 11.225618 4.721103 11.419181 2.461025 48 H 10.349517 10.099011 6.331074 8.962797 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644274934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101228397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2774 2526. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000799 -0.000001325 -0.000001048 2 9 0.000000541 -0.000000763 0.000000645 3 9 -0.000000419 0.000000917 0.000001805 4 8 -0.000000303 0.000000565 0.000000470 5 7 0.000000463 -0.000000394 0.000001640 6 7 0.000000101 -0.000000171 -0.000001018 7 7 -0.000000088 0.000000227 0.000001932 8 7 0.000000295 -0.000000229 0.000002829 9 7 -0.000000467 0.000000571 -0.000002235 10 6 -0.000000020 0.000000096 0.000000338 11 6 0.000000016 -0.000000106 -0.000000485 12 6 0.000000354 -0.000000479 0.000000871 13 6 -0.000000144 0.000000312 0.000000771 14 6 -0.000000341 0.000000432 -0.000000983 15 6 0.000000209 -0.000000468 -0.000000726 16 6 0.000000075 -0.000000130 0.000000906 17 6 -0.000000552 0.000000942 0.000000992 18 6 0.000000293 -0.000000646 -0.000001294 19 6 0.000000139 0.000000062 0.000001299 20 6 -0.000000669 0.000001178 0.000001337 21 6 0.000000449 -0.000000470 0.000002209 22 6 0.000000747 -0.000001234 -0.000001363 23 6 -0.000000475 0.000000716 0.000001381 24 6 0.000000130 -0.000000376 -0.000001483 25 6 -0.000000014 0.000000312 0.000002706 26 6 0.000000418 -0.000000742 -0.000001898 27 6 -0.000000197 0.000000260 -0.000001361 28 6 0.000000230 -0.000000510 -0.000002124 29 6 -0.000000402 0.000000491 -0.000001457 30 6 -0.000000174 0.000000123 -0.000001885 31 6 -0.000000522 0.000000302 -0.000002027 32 1 0.000000288 -0.000000485 -0.000000476 33 1 0.000000422 -0.000000591 0.000000638 34 1 0.000000659 -0.000000911 0.000000762 35 1 -0.000000576 0.000000789 -0.000000980 36 1 -0.000000490 0.000000695 -0.000000702 37 1 -0.000000287 0.000000286 -0.000001538 38 1 -0.000000415 0.000000645 0.000000901 39 1 -0.000000790 0.000001301 0.000000887 40 1 0.000000243 -0.000000283 0.000001300 41 1 -0.000000989 0.000001673 0.000001516 42 1 0.000000794 -0.000000991 0.000002188 43 1 0.000000978 -0.000001700 -0.000001524 44 1 -0.000000215 0.000000627 0.000003046 45 1 0.000000696 -0.000001232 -0.000002093 46 1 -0.000000422 0.000000552 -0.000000956 47 1 0.000000366 -0.000000823 -0.000002424 48 1 -0.000000737 0.000000984 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000001023 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 0.000000029 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 16 17 18 65 DE= -2.27D-11 DEPred=-7.76D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00136 0.00255 0.00355 0.00379 0.00579 Eigenvalues --- 0.00743 0.01018 0.01294 0.01429 0.01517 Eigenvalues --- 0.01811 0.01896 0.01916 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02143 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02246 0.02258 0.02271 0.02361 Eigenvalues --- 0.02458 0.02500 0.02514 0.02805 0.04027 Eigenvalues --- 0.04870 0.05120 0.05262 0.05614 0.05664 Eigenvalues --- 0.05690 0.05803 0.06332 0.06642 0.06872 Eigenvalues --- 0.07906 0.08120 0.08436 0.09169 0.12658 Eigenvalues --- 0.14407 0.15192 0.15571 0.15957 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16014 Eigenvalues --- 0.16071 0.16095 0.16301 0.16466 0.17115 Eigenvalues --- 0.17441 0.19767 0.20670 0.21879 0.22160 Eigenvalues --- 0.22662 0.22754 0.23211 0.23897 0.24038 Eigenvalues --- 0.24527 0.24690 0.24909 0.24982 0.25024 Eigenvalues --- 0.25246 0.25674 0.25873 0.26510 0.27350 Eigenvalues --- 0.28227 0.28867 0.29963 0.31434 0.32097 Eigenvalues --- 0.32754 0.33691 0.34224 0.34405 0.34452 Eigenvalues --- 0.34465 0.34615 0.34878 0.35253 0.35342 Eigenvalues --- 0.35367 0.35425 0.35475 0.35524 0.35564 Eigenvalues --- 0.35833 0.35904 0.35960 0.36084 0.36567 Eigenvalues --- 0.37080 0.41269 0.41873 0.42350 0.42818 Eigenvalues --- 0.43745 0.44797 0.45086 0.45418 0.46154 Eigenvalues --- 0.46528 0.46697 0.47301 0.47487 0.47775 Eigenvalues --- 0.48883 0.49335 0.49684 0.49897 0.52382 Eigenvalues --- 0.52829 0.53862 0.55271 0.56911 0.60733 Eigenvalues --- 0.63818 0.66405 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.96623189D-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= 1.35626588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 -0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 -0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12138 0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A41 2.15559 -0.00000 0.00000 0.00000 0.00000 2.15559 A42 2.13202 0.00000 0.00000 -0.00000 -0.00000 2.13202 A43 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A44 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00190 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A46 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11173 0.00000 0.00000 0.00000 0.00000 2.11173 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A53 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A54 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A55 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14107 A56 2.21474 0.00000 0.00000 0.00000 0.00000 2.21475 A57 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A58 2.10959 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A59 2.25182 0.00000 0.00000 0.00000 0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 0.00000 0.00000 0.00000 0.00000 2.08560 A62 2.12864 -0.00000 0.00000 -0.00000 -0.00000 2.12864 A63 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 -0.00000 0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 -0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 0.00000 0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A71 2.07593 -0.00000 0.00000 -0.00000 -0.00000 2.07592 A72 2.10788 -0.00000 0.00000 0.00000 0.00000 2.10788 A73 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A74 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A75 2.08969 -0.00000 0.00000 0.00000 0.00000 2.08969 A76 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A77 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A78 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A79 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A80 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A81 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14107 -0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D2 -3.12388 0.00000 0.00000 0.00000 0.00000 -3.12388 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.12555 -0.00000 0.00000 0.00001 0.00001 3.12556 D5 -2.84883 -0.00000 0.00000 -0.00001 -0.00001 -2.84884 D6 -0.76456 -0.00000 0.00000 -0.00001 -0.00001 -0.76457 D7 1.34680 -0.00000 0.00000 -0.00001 -0.00001 1.34679 D8 3.00471 -0.00000 0.00000 -0.00001 -0.00001 3.00470 D9 0.01408 0.00000 0.00000 0.00000 0.00000 0.01408 D10 -1.01428 -0.00000 0.00000 0.00000 0.00000 -1.01428 D11 1.06398 0.00000 0.00000 -0.00000 -0.00000 1.06398 D12 3.13294 -0.00000 0.00000 -0.00000 -0.00000 3.13294 D13 1.94146 -0.00000 0.00000 -0.00001 -0.00001 1.94145 D14 -2.26346 -0.00000 0.00000 -0.00002 -0.00002 -2.26347 D15 -0.19450 -0.00000 0.00000 -0.00002 -0.00002 -0.19451 D16 -0.02143 0.00000 0.00000 -0.00000 -0.00000 -0.02144 D17 3.12756 0.00000 0.00000 -0.00000 -0.00000 3.12756 D18 -2.99205 0.00000 0.00000 0.00001 0.00001 -2.99204 D19 0.15694 -0.00000 0.00000 0.00001 0.00001 0.15696 D20 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D21 3.12435 -0.00000 0.00000 -0.00000 -0.00000 3.12435 D22 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D23 -3.12701 -0.00000 0.00000 -0.00000 -0.00000 -3.12701 D24 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D25 3.13170 0.00000 0.00000 -0.00000 -0.00000 3.13170 D26 0.01831 -0.00000 0.00000 0.00000 0.00000 0.01831 D27 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D30 -0.92722 -0.00000 0.00000 -0.00001 -0.00001 -0.92723 D31 1.22881 -0.00000 0.00000 -0.00001 -0.00001 1.22880 D32 -3.00413 -0.00000 0.00000 -0.00001 -0.00001 -3.00414 D33 -2.99743 -0.00000 0.00000 -0.00000 -0.00000 -2.99743 D34 -0.84139 -0.00000 0.00000 -0.00001 -0.00001 -0.84140 D35 1.20885 -0.00000 0.00000 -0.00000 -0.00000 1.20884 D36 1.17808 -0.00000 0.00000 -0.00001 -0.00001 1.17807 D37 -2.94907 0.00000 0.00000 -0.00001 -0.00001 -2.94908 D38 -0.89883 -0.00000 0.00000 -0.00001 -0.00001 -0.89884 D39 1.24032 0.00000 0.00000 0.00001 0.00001 1.24033 D40 -0.84054 -0.00000 0.00000 0.00001 0.00001 -0.84053 D41 -2.95018 0.00000 0.00000 0.00001 0.00001 -2.95017 D42 -2.98597 0.00000 0.00000 0.00001 0.00001 -2.98596 D43 1.21636 -0.00000 0.00000 0.00001 0.00001 1.21637 D44 -0.89328 0.00000 0.00000 0.00001 0.00001 -0.89327 D45 -0.88319 0.00000 0.00000 0.00001 0.00001 -0.88318 D46 -2.96405 -0.00000 0.00000 0.00001 0.00001 -2.96404 D47 1.20950 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0.00000 -0.00003 -0.00003 -2.23602 D66 0.91955 -0.00000 0.00000 -0.00002 -0.00002 0.91953 D67 -0.15137 -0.00000 0.00000 -0.00003 -0.00003 -0.15139 D68 3.00417 -0.00000 0.00000 -0.00002 -0.00002 3.00415 D69 -0.00542 -0.00000 0.00000 0.00000 0.00000 -0.00542 D70 3.12792 0.00000 0.00000 0.00000 0.00000 3.12792 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00464 0.00000 0.00000 0.00000 0.00000 -0.00464 D73 -3.13024 0.00000 0.00000 -0.00000 -0.00000 -3.13024 D74 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D75 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D76 -3.13226 -0.00000 0.00000 0.00000 0.00000 -3.13226 D77 3.13656 0.00000 0.00000 -0.00000 -0.00000 3.13656 D78 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D80 -3.13599 -0.00000 0.00000 0.00000 0.00000 -3.13599 D81 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 0.00000 -0.00000 -0.00000 3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00329 0.00000 0.00000 0.00000 0.00000 0.00330 D86 -3.12562 -0.00000 0.00000 -0.00001 -0.00001 -3.12562 D87 3.12968 0.00000 0.00000 0.00001 0.00001 3.12968 D88 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D89 -2.96253 -0.00000 0.00000 -0.00008 -0.00008 -2.96260 D90 0.18148 -0.00000 0.00000 -0.00008 -0.00008 0.18140 D91 0.19484 -0.00000 0.00000 -0.00008 -0.00008 0.19476 D92 -2.94434 -0.00000 0.00000 -0.00008 -0.00008 -2.94442 D93 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 0.00000 0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 0.00000 -0.00001 -0.00001 -3.13076 D102 0.02424 -0.00000 0.00000 -0.00001 -0.00001 0.02423 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 0.00000 -0.00001 -0.00001 -3.11977 D105 3.13241 0.00000 0.00000 0.00001 0.00001 3.13242 D106 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00001 0.00001 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.337480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648137 2.625174 2 9 0 -3.559702 -0.992437 1.760080 3 9 0 -6.957346 -0.900084 -1.465870 4 8 0 -0.770162 0.264025 -1.213816 5 7 0 -2.124576 1.985147 0.756995 6 7 0 1.552761 -1.074000 0.258681 7 7 0 -1.845000 2.693622 -0.358426 8 7 0 -3.712100 3.486037 0.628981 9 7 0 8.602615 0.953075 -1.736106 10 6 0 -1.495269 -0.220698 -0.108236 11 6 0 -0.875453 -1.589137 0.299730 12 6 0 -1.368596 0.791866 1.058061 13 6 0 -2.971493 -0.418783 -0.465683 14 6 0 -0.802941 -2.541022 -0.895501 15 6 0 0.485727 -1.415513 0.911818 16 6 0 -3.933510 -0.789590 0.474194 17 6 0 -3.419587 -0.220204 -1.772640 18 6 0 2.651077 -0.970518 1.080285 19 6 0 -5.275004 -0.957523 0.170294 20 6 0 -4.755513 -0.378288 -2.129787 21 6 0 -3.245058 2.459642 1.321401 22 6 0 2.405817 -1.244585 2.403389 23 6 0 -5.663414 -0.744454 -1.145963 24 6 0 3.937312 -0.573022 0.495443 25 6 0 -2.825526 3.582294 -0.389032 26 6 0 5.135058 -0.651109 1.222405 27 6 0 3.973722 -0.099002 -0.824925 28 6 0 6.336397 -0.258290 0.654188 29 6 0 5.169981 0.295006 -1.404379 30 6 0 6.359062 0.218689 -0.665156 31 6 0 7.595677 0.623329 -1.255862 32 1 0 -1.536786 -2.013753 1.062268 33 1 0 -0.316028 1.058778 1.178616 34 1 0 -1.745620 0.384597 1.994869 35 1 0 -0.130025 -2.139106 -1.654298 36 1 0 -1.793295 -2.675562 -1.338474 37 1 0 -0.428763 -3.517737 -0.577824 38 1 0 -0.977631 1.215351 -1.288357 39 1 0 -2.687357 0.059937 -2.521813 40 1 0 -5.989044 -1.241756 0.934519 41 1 0 -5.094179 -0.222211 -3.148251 42 1 0 -3.669208 2.037135 2.221221 43 1 0 3.088553 -1.220857 3.241342 44 1 0 -2.892497 4.325228 -1.171607 45 1 0 5.134679 -1.033566 2.238230 46 1 0 3.046467 -0.042869 -1.385161 47 1 0 7.259810 -0.322874 1.220700 48 1 0 5.191948 0.663749 -2.424938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762762 4.686071 0.000000 4 O 4.552165 4.266648 6.300788 0.000000 5 N 4.998635 3.454240 6.051558 2.946318 0.000000 6 N 2.562297 5.328990 8.684828 3.058518 4.809314 7 N 5.875028 4.584245 6.346435 2.791041 1.350654 8 N 7.092603 4.621616 5.844491 4.736270 2.188445 9 N 9.346789 12.803526 15.672256 9.412572 11.061344 10 C 3.817800 2.889303 5.669129 1.408205 2.451613 11 C 2.841049 3.113497 6.370365 2.395019 3.813778 12 C 3.594681 2.911617 6.361371 2.407937 1.444322 13 C 4.995603 2.372570 4.137517 2.423177 2.826852 14 C 3.952404 4.129160 6.394896 2.823240 4.996365 15 C 1.750012 4.155002 7.830607 2.986039 4.289772 16 C 5.229888 1.354394 3.594389 3.737145 3.324362 17 C 6.229935 3.618852 3.615534 2.750675 3.597177 18 C 2.537444 6.247910 9.940304 4.300218 5.625596 19 C 6.547653 2.338995 2.347467 4.868423 4.350715 20 C 7.388824 4.115605 2.358203 4.139396 4.565213 21 C 5.880397 3.494036 5.730421 4.168113 1.341335 22 C 1.713244 6.005401 10.136995 5.044494 5.802261 23 C 7.499471 3.596134 1.341947 4.996554 4.857504 24 C 3.976785 7.614489 11.074623 5.077650 6.584764 25 C 7.019076 5.107432 6.190576 3.989448 2.087005 26 C 4.705458 8.718053 12.390119 6.453237 7.737488 27 C 4.965804 8.014546 10.979107 4.773621 6.635916 28 C 6.079603 9.984726 13.477022 7.366507 8.753949 29 C 6.284881 9.374363 12.186225 5.943280 7.793502 30 C 6.760912 10.282533 13.387289 7.150449 8.781514 31 C 8.185868 11.668294 14.634048 8.373657 10.019453 32 H 2.798475 2.371122 6.083930 3.310067 4.053380 33 H 3.250898 3.881624 7.411987 2.561561 2.075275 34 H 3.284124 2.289595 6.386643 3.355847 2.058567 35 H 4.397646 4.973481 6.941397 2.525637 5.177068 36 H 4.823179 3.943874 5.462231 3.115046 5.120834 37 H 3.893244 4.652496 7.089649 3.850034 5.910943 38 H 5.149703 4.564470 6.345358 0.976535 2.468104 39 H 6.423633 4.494784 4.502162 2.329838 3.843662 40 H 6.965191 2.577869 2.610788 5.841185 5.037711 41 H 8.341811 5.199959 2.600252 4.761889 5.379770 42 H 5.772649 3.066423 5.747499 4.831963 2.128978 43 H 2.450475 6.815102 11.098685 6.078074 6.605085 44 H 7.962749 6.108806 6.626724 4.582516 3.128129 45 H 4.438875 8.707616 12.647341 6.961861 8.000216 46 H 4.889547 7.378055 10.040797 3.832780 5.953265 47 H 6.784793 10.853621 14.480275 8.411407 9.675158 48 H 7.108410 9.841174 12.287014 6.096995 8.087169 6 7 8 9 10 6 N 0.000000 7 N 5.110830 0.000000 8 N 6.974943 2.255872 0.000000 9 N 7.601884 10.680831 12.793034 0.000000 10 C 3.186415 2.945873 4.381520 10.295385 0.000000 11 C 2.482595 4.440182 5.823432 10.022038 1.556673 12 C 3.557358 2.418693 3.596482 10.356563 1.549703 13 C 4.628487 3.311731 4.122427 11.724161 1.531746 14 C 3.005598 5.364311 6.863868 10.068754 2.546175 15 C 1.296835 4.891912 6.459640 8.860337 2.528327 16 C 5.497864 4.145829 4.284153 12.848219 2.570581 17 C 5.438702 3.601348 4.426011 12.079373 2.544257 18 C 1.375514 5.975828 7.781682 6.859524 4.378013 19 C 6.829331 5.037394 4.732683 14.137647 3.860944 20 C 6.781086 4.587532 4.861329 13.430082 3.839362 21 C 6.052691 2.199257 1.323276 12.328238 3.505688 22 C 2.314428 6.419232 7.934495 7.769520 4.751323 23 C 7.358995 5.198160 4.985489 14.378785 4.327197 24 C 2.448084 6.695908 8.660675 5.392016 5.477362 25 C 6.424174 1.323671 1.353377 11.803805 4.038710 26 C 3.733691 7.899839 9.784699 4.832199 6.776215 27 C 2.825929 6.471004 8.604545 4.833608 5.517092 28 C 4.868776 8.756393 10.723474 3.509509 7.868779 29 C 4.210015 7.487144 9.654460 3.510851 6.809661 30 C 5.062119 8.574731 10.666708 2.592254 7.886300 31 C 6.456903 9.706589 11.815817 1.163311 9.201886 32 H 3.327791 4.926739 5.930212 10.928880 2.141693 33 H 2.981174 2.715321 4.210343 9.383441 2.164175 34 H 4.002646 3.298405 3.918115 11.014958 2.202750 35 H 2.761468 5.289205 7.048891 9.264301 2.816822 36 H 4.038811 5.458141 6.746702 11.018169 2.762003 37 H 3.255461 6.374547 7.828763 10.143744 3.496915 38 H 3.746644 1.949971 4.038505 9.594289 1.929474 39 H 5.195726 3.510855 4.766105 11.352467 2.706508 40 H 7.573884 5.859352 5.256410 14.995533 4.724819 41 H 7.517616 5.180962 5.470715 13.819465 4.711035 42 H 6.387463 3.226963 2.153227 12.939600 3.905149 43 H 3.358049 7.254062 8.673417 7.739887 5.764669 44 H 7.138467 2.102534 2.148978 11.992817 4.873238 45 H 4.092723 8.327693 10.063895 5.636370 7.079750 46 H 2.448796 5.698159 7.885948 5.655603 4.721178 47 H 5.836101 9.720620 11.629306 3.489108 8.855954 48 H 4.844095 7.609828 9.827196 3.491539 7.132196 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064516 0.000000 15 C 1.502534 2.886594 3.852707 2.488742 0.000000 16 C 3.165664 3.069314 1.395114 3.839797 4.484747 17 C 3.555462 3.639192 1.395836 3.605885 4.887388 18 C 3.664474 4.389107 5.857280 4.277902 2.217012 19 C 4.446542 4.371329 2.449667 4.862380 5.826289 20 C 4.735354 4.796128 2.440002 4.671585 6.147992 21 C 4.801192 2.524269 3.399094 5.990428 5.394752 22 C 3.912906 4.494801 6.150527 4.781166 2.437364 23 C 5.072286 5.065912 2.795582 5.187927 6.518951 24 C 4.922753 5.507460 6.977044 5.317682 3.577233 25 C 5.569638 3.464565 4.004472 6.468567 6.134712 26 C 6.152842 6.663835 8.283706 6.581575 4.721975 27 C 5.196138 5.734077 6.961848 5.365160 4.112856 28 C 7.342178 7.786710 9.376390 7.653923 5.969579 29 C 6.557534 7.004532 8.226436 6.631576 5.498443 30 C 7.519139 7.938181 9.354433 7.678759 6.297105 31 C 8.892408 9.259634 10.647791 8.982191 7.707600 32 H 1.095045 2.810659 2.633809 2.156247 2.114495 33 H 2.845496 1.092554 3.455199 4.183013 2.614595 34 H 2.743412 1.088863 2.864001 4.219257 3.064687 35 H 2.162488 4.181094 3.527926 1.090928 2.736364 36 H 2.169439 4.236367 2.691275 1.093219 3.441727 37 H 2.165440 4.704474 4.010183 1.093115 2.733984 38 H 3.224533 2.416169 2.706044 3.780897 3.728758 39 H 3.736783 3.884630 2.130159 3.600125 4.902575 40 H 5.164536 5.049694 3.426873 5.650905 6.477142 41 H 5.617358 5.709762 3.426457 5.372755 7.003106 42 H 4.964578 2.862945 3.706453 6.236101 5.558669 43 H 4.949955 5.355739 7.149092 5.830954 3.498467 44 H 6.419736 4.447285 4.796896 7.182469 6.979196 45 H 6.339411 6.856937 8.567329 6.880990 4.849536 46 H 4.539963 5.114577 6.099393 4.615027 3.703735 47 H 8.284571 8.701637 10.369795 8.625917 6.868585 48 H 7.022298 7.428892 8.464769 6.967669 6.132355 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614898 6.749453 0.000000 19 C 1.385699 2.785894 7.978159 0.000000 20 C 2.761444 1.391849 8.094003 2.428118 0.000000 21 C 3.427716 4.096966 6.825580 4.137964 4.716569 22 C 6.641979 7.240436 1.373270 8.004007 8.519672 23 C 2.370551 2.387954 8.610345 1.388810 1.387902 24 C 7.873830 7.706662 1.467802 9.226068 9.082674 25 C 4.591966 4.089776 7.271875 5.188711 4.737224 26 C 9.100436 9.074025 2.508462 10.467580 10.446771 27 C 8.042944 7.454788 2.477651 9.341652 8.830641 28 C 10.285216 10.053366 3.777619 11.642496 11.436581 29 C 9.358362 8.612882 3.757657 10.637017 9.974717 30 C 10.404412 9.850945 4.267310 11.723180 11.226545 31 C 11.743576 11.059595 5.696226 13.045591 12.422515 32 H 2.754758 3.846877 4.315885 3.985664 4.819146 33 H 4.122966 4.469652 3.596029 5.447350 5.720115 34 H 2.911707 4.166783 4.690815 4.193676 5.162775 35 H 4.562694 3.810172 4.071617 5.585346 4.972094 36 H 3.379819 2.976929 5.339477 4.165373 3.831237 37 H 4.564294 4.609375 4.327015 5.531766 5.566462 38 H 3.982913 2.873760 4.853453 5.031547 4.185700 39 H 3.354199 1.084389 6.521950 3.870217 2.150115 40 H 2.154430 3.869676 8.645606 1.083827 3.414256 41 H 3.845930 2.167156 8.856041 3.403839 1.084584 42 H 3.333517 4.594433 7.091806 3.968987 5.093683 43 H 7.559925 8.276304 2.219059 8.913460 9.544021 44 H 5.473000 4.615194 7.990442 5.948487 5.148981 45 H 9.241396 9.482832 2.741002 10.613371 10.831660 46 H 7.261878 6.480080 2.663698 8.514864 7.844608 47 H 11.227890 11.091445 4.656134 12.594749 12.473846 48 H 9.684583 8.681324 4.627466 10.905083 10.006245 21 22 23 24 25 21 C 0.000000 22 C 6.842835 0.000000 23 C 4.711959 8.829525 0.000000 24 C 7.840006 2.537071 9.741537 0.000000 25 C 2.088525 7.646131 5.229464 7.986546 0.000000 26 C 8.939402 3.032440 11.055536 1.403270 9.159112 27 C 7.953877 3.767320 9.664060 1.403350 7.744141 28 C 9.981814 4.413835 12.143820 2.424843 9.988955 29 C 9.106504 4.950762 10.886216 2.425339 8.704328 30 C 10.060189 5.213952 12.070574 2.799763 9.785026 31 C 11.293177 6.619204 13.329906 4.228706 10.867766 32 H 4.795478 4.234896 4.849377 5.688827 5.923079 33 H 3.249927 3.770145 6.103265 4.606560 3.888860 34 H 2.647204 4.478342 5.146717 5.954916 4.132124 35 H 6.301326 4.867801 5.729036 4.859756 6.449887 36 H 5.962623 5.803600 4.329441 6.373679 6.413088 37 H 6.875146 4.699967 5.951089 5.374556 7.496036 38 H 3.674279 5.579247 5.081109 5.526019 3.134633 39 H 4.565075 7.204153 3.375933 7.306895 4.120053 40 H 4.623795 8.522398 2.163735 9.958540 5.918706 41 H 5.530766 9.387007 2.146142 9.745122 5.218652 42 H 1.080783 6.907156 4.801252 8.224985 3.148450 43 H 7.572772 1.081137 9.801649 2.946191 8.439562 44 H 3.133656 8.477945 5.777570 8.568442 1.081138 45 H 9.124860 2.741987 11.319680 2.164046 9.569406 46 H 7.291867 4.025875 8.741365 2.147403 6.972401 47 H 10.867603 5.080311 13.144906 3.409922 10.934148 48 H 9.404433 5.892114 11.020784 3.410622 8.771699 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811457 6.131351 8.076830 7.509690 8.385238 33 H 5.713140 4.874073 6.801797 6.111588 6.975821 34 H 7.000936 6.394996 8.217647 7.706390 8.531654 35 H 6.181476 4.657319 7.119071 5.837587 6.974658 36 H 7.658890 6.337261 8.712393 7.570722 8.677037 37 H 6.512640 5.579487 7.609811 6.823938 7.748747 38 H 6.866772 5.143752 7.709740 6.217204 7.430261 39 H 8.701433 6.875658 9.571645 7.939879 9.236346 40 H 11.143490 10.181268 12.367792 11.504604 12.536649 41 H 11.132110 9.361616 12.046489 10.424086 11.727612 42 H 9.259556 8.500380 10.384445 9.711398 10.592645 43 H 2.930683 4.310059 4.262440 5.311583 5.294266 44 H 9.743555 8.175510 10.464924 9.016675 10.134668 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289232 3.308207 0.000000 34 H 9.893637 2.581752 1.778910 0.000000 35 H 8.214394 3.061768 4.276267 4.721826 0.000000 36 H 9.952000 2.503467 4.739552 4.525265 1.775950 37 H 9.055373 2.485877 4.903292 4.856035 1.774447 38 H 8.593785 4.033015 2.558943 3.472684 3.479185 39 H 10.375974 4.297632 4.507112 4.625223 3.482575 40 H 13.885998 4.520497 6.126593 4.666478 6.468023 41 H 12.858013 5.795959 6.572171 6.167070 5.527134 42 H 11.873777 4.722297 3.645274 2.546038 6.707194 43 H 6.628728 5.174052 4.587237 5.244082 5.930406 44 H 11.122632 6.856445 4.778225 5.183674 7.046408 45 H 4.583720 6.844859 5.933876 7.029148 6.640113 46 H 4.599549 5.557023 4.369548 5.879747 3.815330 47 H 2.672352 8.959034 7.700913 9.066290 8.134739 48 H 2.673254 8.037754 6.593894 8.230581 6.064097 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111686 4.656189 2.404071 0.000000 40 H 4.982630 6.195482 6.007729 4.953965 0.000000 41 H 4.493334 6.263681 4.740438 2.502963 4.302240 42 H 6.196772 7.013682 4.498562 5.231607 4.217625 43 H 6.850060 5.677428 6.556457 8.259269 9.366142 44 H 7.088522 8.242249 3.653995 4.478598 6.709372 45 H 7.967797 6.712164 7.406401 9.221605 11.201795 46 H 5.509678 4.980333 4.217327 5.846305 9.405248 47 H 9.697589 8.517980 8.747396 10.634806 13.283763 48 H 7.818249 7.244932 6.297601 7.903001 11.829263 41 42 43 44 45 41 H 0.000000 42 H 5.997201 0.000000 43 H 10.429827 7.571162 0.000000 44 H 5.425285 4.165325 9.273949 0.000000 45 H 11.588874 9.324050 2.286470 10.236172 0.000000 46 H 8.331312 7.901436 4.774302 7.375444 4.297799 47 H 13.104156 11.225601 4.721097 11.419165 2.461023 48 H 10.349517 10.099161 6.331093 8.963008 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865477 0.0629592 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642177423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099130279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3488 799. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1299 815. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000716 -0.000001306 -0.000001045 2 9 0.000000474 -0.000000750 0.000000564 3 9 -0.000000778 0.000000880 0.000001700 4 8 -0.000000405 0.000000577 0.000000070 5 7 -0.000000166 -0.000000281 0.000001654 6 7 -0.000000015 -0.000000236 -0.000000782 7 7 0.000000249 0.000000133 0.000001693 8 7 0.000000465 -0.000000121 0.000002658 9 7 -0.000000597 0.000000537 -0.000002198 10 6 -0.000000059 -0.000000054 0.000000731 11 6 0.000000165 -0.000000047 -0.000000523 12 6 0.000000578 -0.000000434 0.000000712 13 6 -0.000000169 0.000000359 0.000000573 14 6 -0.000000405 0.000000369 -0.000000873 15 6 0.000000323 -0.000000447 -0.000000905 16 6 0.000000301 -0.000000161 0.000001159 17 6 -0.000000548 0.000000991 0.000000995 18 6 0.000000323 -0.000000527 -0.000001267 19 6 -0.000000241 0.000000087 0.000001032 20 6 -0.000000849 0.000001097 0.000001370 21 6 0.000000820 -0.000000629 0.000002336 22 6 0.000000765 -0.000001327 -0.000001305 23 6 0.000000151 0.000000798 0.000001571 24 6 0.000000134 -0.000000431 -0.000001581 25 6 -0.000000276 0.000000261 0.000003018 26 6 0.000000456 -0.000000734 -0.000001980 27 6 -0.000000353 0.000000277 -0.000001227 28 6 0.000000089 -0.000000592 -0.000002101 29 6 -0.000000354 0.000000513 -0.000001351 30 6 -0.000000180 0.000000100 -0.000001892 31 6 -0.000000208 0.000000439 -0.000002169 32 1 0.000000283 -0.000000491 -0.000000433 33 1 0.000000377 -0.000000508 0.000000675 34 1 0.000000535 -0.000001008 0.000000712 35 1 -0.000000561 0.000000825 -0.000000972 36 1 -0.000000511 0.000000679 -0.000000723 37 1 -0.000000278 0.000000283 -0.000001586 38 1 -0.000000267 0.000000729 0.000000957 39 1 -0.000000733 0.000001277 0.000000957 40 1 0.000000342 -0.000000285 0.000001367 41 1 -0.000000989 0.000001670 0.000001549 42 1 0.000000654 -0.000000926 0.000002172 43 1 0.000001073 -0.000001651 -0.000001583 44 1 -0.000000214 0.000000604 0.000003044 45 1 0.000000655 -0.000001310 -0.000002065 46 1 -0.000000413 0.000000588 -0.000000968 47 1 0.000000401 -0.000000845 -0.000002423 48 1 -0.000000756 0.000001025 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003044 RMS 0.000001031 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 0.000000066 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 16 17 18 66 DE= 1.32D-11 DEPred=-2.34D-11 R=-5.64D-01 Trust test=-5.64D-01 RLast= 1.80D-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 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00272 0.00348 0.00386 0.00577 Eigenvalues --- 0.00746 0.01013 0.01257 0.01427 0.01517 Eigenvalues --- 0.01813 0.01899 0.01913 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02147 0.02166 0.02170 Eigenvalues --- 0.02182 0.02197 0.02199 0.02216 0.02222 Eigenvalues --- 0.02244 0.02246 0.02259 0.02271 0.02360 Eigenvalues --- 0.02457 0.02504 0.02513 0.02802 0.04022 Eigenvalues --- 0.04869 0.05111 0.05255 0.05609 0.05663 Eigenvalues --- 0.05690 0.05801 0.06283 0.06625 0.06875 Eigenvalues --- 0.07892 0.08084 0.08418 0.09167 0.12670 Eigenvalues --- 0.14336 0.15146 0.15564 0.15954 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16078 0.16095 0.16299 0.16464 0.17113 Eigenvalues --- 0.17427 0.19775 0.20723 0.21792 0.22152 Eigenvalues --- 0.22631 0.22744 0.23212 0.23866 0.24047 Eigenvalues --- 0.24519 0.24695 0.24910 0.24981 0.25018 Eigenvalues --- 0.25249 0.25685 0.25871 0.26497 0.27339 Eigenvalues --- 0.28237 0.28850 0.29959 0.31435 0.32074 Eigenvalues --- 0.32744 0.33657 0.34225 0.34398 0.34450 Eigenvalues --- 0.34466 0.34614 0.34878 0.35261 0.35342 Eigenvalues --- 0.35369 0.35422 0.35473 0.35524 0.35563 Eigenvalues --- 0.35842 0.35904 0.35963 0.36080 0.36576 Eigenvalues --- 0.37096 0.41256 0.41871 0.42350 0.42806 Eigenvalues --- 0.43812 0.44753 0.45097 0.45424 0.46104 Eigenvalues --- 0.46528 0.46630 0.47264 0.47485 0.47739 Eigenvalues --- 0.48870 0.49315 0.49675 0.49888 0.52392 Eigenvalues --- 0.52866 0.53841 0.55282 0.56929 0.60699 Eigenvalues --- 0.63785 0.66375 1.26550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.39303600D-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: 0.41498 0.58502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 -0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 -0.00000 0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70031 0.00000 0.00000 -0.00000 0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 0.00000 0.00000 -0.00000 0.00000 1.86070 A3 2.09113 -0.00000 -0.00000 0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 -0.00000 0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 -0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 0.00000 -0.00000 0.00000 1.79011 A9 1.87898 -0.00000 0.00000 -0.00000 0.00000 1.87898 A10 1.90061 0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 -0.00000 -0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 -0.00000 0.00000 -0.00000 1.94028 A16 1.94538 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 0.00000 1.92545 A19 1.90862 0.00000 -0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 -0.00000 -0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 -0.00000 -0.00000 0.00000 -0.00000 1.90225 A23 1.88297 0.00000 -0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 0.00000 -0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 -0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 0.00000 -0.00000 0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 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1.92734 A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A56 2.21475 -0.00000 -0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 -0.00000 -0.00000 -0.00000 1.92171 A58 2.10958 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 -0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 -0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 -0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 -0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 -0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 -0.00000 0.00000 0.00000 2.15648 A69 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A70 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 0.00000 -0.00000 0.00000 2.07593 A72 2.10788 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 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0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D119 3.13366 -0.00000 -0.00000 0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.500825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648163 2.625175 2 9 0 -3.559697 -0.992428 1.760088 3 9 0 -6.957356 -0.900079 -1.465845 4 8 0 -0.770165 0.263997 -1.213832 5 7 0 -2.124557 1.985148 0.756966 6 7 0 1.552756 -1.074004 0.258685 7 7 0 -1.844977 2.693610 -0.358463 8 7 0 -3.712058 3.486062 0.628949 9 7 0 8.602596 0.953134 -1.736086 10 6 0 -1.495268 -0.220711 -0.108243 11 6 0 -0.875458 -1.589148 0.299735 12 6 0 -1.368587 0.791864 1.058043 13 6 0 -2.971496 -0.418792 -0.465682 14 6 0 -0.802949 -2.541044 -0.895488 15 6 0 0.485724 -1.415525 0.911821 16 6 0 -3.933510 -0.789588 0.474203 17 6 0 -3.419595 -0.220220 -1.772638 18 6 0 2.651073 -0.970528 1.080287 19 6 0 -5.275006 -0.957515 0.170311 20 6 0 -4.755524 -0.378300 -2.129777 21 6 0 -3.245028 2.459666 1.321376 22 6 0 2.405817 -1.244608 2.403389 23 6 0 -5.663421 -0.744453 -1.145945 24 6 0 3.937305 -0.573022 0.495447 25 6 0 -2.825490 3.582296 -0.389070 26 6 0 5.135060 -0.651161 1.222390 27 6 0 3.973703 -0.098936 -0.824897 28 6 0 6.336396 -0.258328 0.654176 29 6 0 5.169960 0.295087 -1.404347 30 6 0 6.359050 0.218719 -0.665144 31 6 0 7.595661 0.623374 -1.255845 32 1 0 -1.536792 -2.013755 1.062277 33 1 0 -0.316017 1.058769 1.178597 34 1 0 -1.745615 0.384606 1.994854 35 1 0 -0.130032 -2.139138 -1.654288 36 1 0 -1.793305 -2.675584 -1.338459 37 1 0 -0.428775 -3.517758 -0.577802 38 1 0 -0.977623 1.215325 -1.288379 39 1 0 -2.687367 0.059912 -2.521815 40 1 0 -5.989043 -1.241740 0.934542 41 1 0 -5.094194 -0.222227 -3.148240 42 1 0 -3.669180 2.037174 2.221202 43 1 0 3.088556 -1.220882 3.241340 44 1 0 -2.892454 4.325224 -1.171652 45 1 0 5.134688 -1.033673 2.238194 46 1 0 3.046442 -0.042764 -1.385119 47 1 0 7.259816 -0.322953 1.220673 48 1 0 5.191918 0.663881 -2.424888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552180 4.266649 6.300787 0.000000 5 N 4.998656 3.454250 6.051559 2.946318 0.000000 6 N 2.562297 5.328981 8.684829 3.058515 4.809296 7 N 5.875047 4.584256 6.346441 2.791038 1.350654 8 N 7.092624 4.621641 5.844515 4.736273 2.188445 9 N 9.346787 12.803508 15.672254 9.412561 11.061293 10 C 3.817811 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594701 2.911619 6.361369 2.407939 1.444322 13 C 4.995609 2.372571 4.137517 2.423177 2.826854 14 C 3.952395 4.129159 6.394904 2.823238 4.996365 15 C 1.750012 4.154997 7.830608 2.986043 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247901 9.940305 4.300222 5.625585 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565212 21 C 5.880418 3.494058 5.730434 4.168116 1.341335 22 C 1.713245 6.005397 10.136996 5.044506 5.802269 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614477 11.074623 5.077648 6.584740 25 C 7.019096 5.107450 6.190594 3.989449 2.087005 26 C 4.705459 8.718049 12.390120 6.453245 7.737492 27 C 4.965802 8.014524 10.979103 4.773602 6.635849 28 C 6.079603 9.984718 13.477024 7.366511 8.753941 29 C 6.284878 9.374340 12.186221 5.943260 7.793431 30 C 6.760910 10.282517 13.387289 7.150441 8.781473 31 C 8.185866 11.668277 14.634047 8.373647 10.019405 32 H 2.798472 2.371117 6.083929 3.310067 4.053383 33 H 3.250918 3.881623 7.411986 2.561568 2.075275 34 H 3.284146 2.289592 6.386634 3.355848 2.058567 35 H 4.397639 4.973481 6.941407 2.525634 5.177066 36 H 4.823172 3.943875 5.462240 3.115041 5.120836 37 H 3.893229 4.652493 7.089657 3.850033 5.910944 38 H 5.149717 4.564475 6.345363 0.976535 2.468101 39 H 6.423641 4.494784 4.502162 2.329836 3.843657 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772671 3.066448 5.747511 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078088 6.605096 44 H 7.962768 6.108825 6.626747 4.582516 3.128129 45 H 4.438876 8.707618 12.647343 6.961876 8.000247 46 H 4.889545 7.378026 10.040791 3.832744 5.953167 47 H 6.784793 10.853618 14.480278 8.411416 9.675165 48 H 7.108407 9.841145 12.287009 6.096966 8.087073 6 7 8 9 10 6 N 0.000000 7 N 5.110809 0.000000 8 N 6.974924 2.255872 0.000000 9 N 7.601885 10.680772 12.792961 0.000000 10 C 3.186408 2.945874 4.381527 10.295370 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557342 2.418693 3.596482 10.356528 1.549703 13 C 4.628483 3.311735 4.122443 11.724151 1.531746 14 C 3.005606 5.364309 6.863879 10.068772 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497859 4.145837 4.284177 12.848207 2.570581 17 C 5.438703 3.601349 4.426023 12.079370 2.544257 18 C 1.375514 5.975816 7.781667 6.859524 4.378010 19 C 6.829327 5.037402 4.732709 14.137637 3.860945 20 C 6.781087 4.587534 4.861346 13.430082 3.839362 21 C 6.052674 2.199257 1.323277 12.328176 3.505694 22 C 2.314428 6.419240 7.934499 7.769517 4.751329 23 C 7.358994 5.198165 4.985512 14.378781 4.327197 24 C 2.448084 6.695881 8.660643 5.392016 5.477355 25 C 6.424154 1.323671 1.353376 11.803733 4.038715 26 C 3.733688 7.899841 9.784696 4.832199 6.776217 27 C 2.825933 6.470928 8.604465 4.833608 5.517071 28 C 4.868773 8.756382 10.723457 3.509510 7.868777 29 C 4.210018 7.487064 9.654370 3.510850 6.809640 30 C 5.062120 8.574683 10.666650 2.592255 7.886289 31 C 6.456903 9.706535 11.815750 1.163311 9.201873 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981153 2.715322 4.210340 9.383401 2.164176 34 H 4.002634 3.298404 3.918115 11.014927 2.202748 35 H 2.761476 5.289201 7.048898 9.264320 2.816822 36 H 4.038817 5.458141 6.746717 11.018187 2.762002 37 H 3.255473 6.374545 7.828774 10.143775 3.496915 38 H 3.746632 1.949967 4.038506 9.594258 1.929475 39 H 5.195728 3.510851 4.766111 11.352466 2.706507 40 H 7.573879 5.859362 5.256439 14.995521 4.724819 41 H 7.517619 5.180963 5.470728 13.819469 4.711035 42 H 6.387450 3.226964 2.153227 12.939543 3.905157 43 H 3.358048 7.254073 8.673423 7.739881 5.764676 44 H 7.138447 2.102534 2.148978 11.992738 4.873243 45 H 4.092716 8.327724 10.063926 5.636372 7.079759 46 H 2.448805 5.698047 7.885836 5.655603 4.721145 47 H 5.836098 9.720626 11.629306 3.489109 8.855957 48 H 4.844100 7.609717 9.827075 3.491539 7.132166 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484745 17 C 3.555465 3.639190 1.395836 3.605891 4.887391 18 C 3.664474 4.389099 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507442 6.977040 5.317690 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663839 8.283708 6.581566 4.721973 27 C 5.196142 5.734026 6.961834 5.365192 4.112858 28 C 7.342175 7.786705 9.376389 7.653920 5.969577 29 C 6.557538 7.004481 8.226422 6.631607 5.498445 30 C 7.519140 7.938151 9.354426 7.678775 6.297105 31 C 8.892409 9.259601 10.647782 8.982208 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064687 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650908 6.477138 41 H 5.617361 5.709759 3.426457 5.372763 7.003110 42 H 4.964588 2.862947 3.706465 6.236114 5.558672 43 H 4.949956 5.355750 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339403 6.856962 8.567335 6.880964 4.849530 46 H 4.539971 5.114502 6.099372 4.615079 3.703740 47 H 8.284567 8.701644 10.369798 8.625906 6.868583 48 H 7.022304 7.428823 8.464750 6.967714 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614893 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096973 6.825567 4.137982 4.716578 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873823 7.706663 1.467802 9.226063 9.082676 25 C 4.591984 4.089786 7.271861 5.188731 4.737237 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042928 7.454783 2.477650 9.341640 8.830638 28 C 10.285212 10.053369 3.777619 11.642493 11.436585 29 C 9.358345 8.612876 3.757656 10.637005 9.974714 30 C 10.404402 9.850944 4.267309 11.723173 11.226546 31 C 11.743565 11.059593 5.696226 13.045582 12.422515 32 H 2.754755 3.846877 4.315884 3.985661 4.819145 33 H 4.122966 4.469652 3.596017 5.447349 5.720116 34 H 2.911699 4.166775 4.690809 4.193667 5.162766 35 H 4.562697 3.810181 4.071620 5.585352 4.972104 36 H 3.379823 2.976935 5.339479 4.165380 3.831245 37 H 4.564296 4.609381 4.327020 5.531769 5.566469 38 H 3.982918 2.873764 4.853449 5.031552 4.185705 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645600 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333536 4.594440 7.091795 3.969005 5.093690 43 H 7.559925 8.276311 2.219058 8.913459 9.544026 44 H 5.473019 4.615206 7.990427 5.948509 5.148997 45 H 9.241399 9.482839 2.741000 10.613373 10.831666 46 H 7.261856 6.480069 2.663699 8.514848 7.844602 47 H 11.227890 11.091451 4.656133 12.594749 12.473852 48 H 9.684561 8.681314 4.627465 10.905067 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839978 2.537071 9.741535 0.000000 25 C 2.088525 7.646137 5.229482 7.986516 0.000000 26 C 8.939402 3.032442 11.055537 1.403270 9.159111 27 C 7.953805 3.767316 9.664054 1.403350 7.744059 28 C 9.981800 4.413836 12.143820 2.424843 9.988939 29 C 9.106426 4.950758 10.886210 2.425339 8.704237 30 C 10.060140 5.213950 12.070571 2.799763 9.784970 31 C 11.293120 6.619202 13.329903 4.228706 10.867700 32 H 4.795488 4.234895 4.849376 5.688826 5.923086 33 H 3.249923 3.770152 6.103264 4.606537 3.888859 34 H 2.647203 4.478351 5.146707 5.954902 4.132124 35 H 6.301331 4.867798 5.729045 4.859764 6.449890 36 H 5.962635 5.803598 4.329449 6.373686 6.413097 37 H 6.875155 4.699960 5.951095 5.374569 7.496041 38 H 3.674279 5.579255 5.081114 5.526006 3.134633 39 H 4.565077 7.204161 3.375933 7.306898 4.120057 40 H 4.623815 8.522393 2.163736 9.958532 5.918728 41 H 5.530772 9.387013 2.146142 9.745127 5.218663 42 H 1.080783 6.907161 4.801264 8.224960 3.148450 43 H 7.572779 1.081137 9.801651 2.946189 8.439570 44 H 3.133656 8.477950 5.777590 8.568410 1.081138 45 H 9.124890 2.741992 11.319683 2.164045 9.569437 46 H 7.291767 4.025870 8.741355 2.147403 6.972285 47 H 10.867606 5.080312 13.144908 3.409922 10.934150 48 H 9.404328 5.892109 11.020775 3.410621 8.771575 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811454 6.131355 8.076828 7.509694 8.385239 33 H 5.713144 4.874010 6.801791 6.111526 6.975786 34 H 7.000943 6.394953 8.217645 7.706346 8.531630 35 H 6.181467 4.657355 7.119068 5.837622 6.974674 36 H 7.658882 6.337290 8.712391 7.570751 8.677052 37 H 6.512628 5.579535 7.609809 6.823987 7.748771 38 H 6.866776 5.143708 7.709737 6.217159 7.430237 39 H 8.701440 6.875654 9.571651 7.939876 9.236347 40 H 11.143486 10.181254 12.367786 11.504589 12.536639 41 H 11.132117 9.361618 12.046496 10.424089 11.727617 42 H 9.259557 8.500315 10.384433 9.711327 10.592599 43 H 2.930686 4.310051 4.262440 5.311574 5.294261 44 H 9.743553 8.175424 10.464907 9.016578 10.134607 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289194 3.308206 0.000000 34 H 9.893609 2.581752 1.778910 0.000000 35 H 8.214412 3.061767 4.276264 4.721825 0.000000 36 H 9.952016 2.503468 4.739551 4.525264 1.775950 37 H 9.055402 2.485877 4.903290 4.856034 1.774447 38 H 8.593757 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297632 4.507113 4.625216 3.482584 40 H 13.885987 4.520494 6.126591 4.666469 6.468027 41 H 12.858018 5.795959 6.572172 6.167061 5.527146 42 H 11.873724 4.722311 3.645271 2.546039 6.707203 43 H 6.628722 5.174051 4.587247 5.244095 5.930402 44 H 11.122560 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844851 5.933907 7.029175 6.640086 46 H 4.599549 5.557030 4.369456 5.879684 3.815393 47 H 2.672353 8.959030 7.700921 9.066300 8.134727 48 H 2.673254 8.037760 6.593814 8.230521 6.064148 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817492 0.000000 39 H 3.111690 4.656195 2.404073 0.000000 40 H 4.982636 6.195484 6.007734 4.953965 0.000000 41 H 4.493343 6.263690 4.740443 2.502964 4.302240 42 H 6.196788 7.013695 4.498563 5.231609 4.217646 43 H 6.850057 5.677420 6.556468 8.259279 9.366138 44 H 7.088531 8.242254 3.653995 4.478603 6.709396 45 H 7.967773 6.712126 7.406420 9.221614 11.201794 46 H 5.509725 4.980410 4.217256 5.846297 9.405230 47 H 9.697578 8.517965 8.747402 10.634814 13.283761 48 H 7.818292 7.245000 6.297537 7.902993 11.829245 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429834 7.571169 0.000000 44 H 5.425299 4.165325 9.273957 0.000000 45 H 11.588880 9.324081 2.286484 10.236202 0.000000 46 H 8.331312 7.901346 4.774292 7.375322 4.297798 47 H 13.104164 11.225605 4.721100 11.419167 2.461024 48 H 10.349518 10.099066 6.331082 8.962874 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641244883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098198430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2402 744. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000807 -0.000001318 -0.000000972 2 9 0.000000537 -0.000000759 0.000000691 3 9 -0.000000533 0.000000905 0.000001769 4 8 -0.000000399 0.000000677 0.000000434 5 7 0.000000137 -0.000000022 0.000001439 6 7 0.000000041 -0.000000196 -0.000001003 7 7 -0.000000111 0.000000118 0.000002195 8 7 -0.000000021 -0.000000116 0.000003118 9 7 -0.000000507 0.000000550 -0.000002236 10 6 -0.000000110 0.000000119 0.000000377 11 6 0.000000006 -0.000000139 -0.000000494 12 6 0.000000334 -0.000000382 0.000000883 13 6 -0.000000243 0.000000266 0.000000691 14 6 -0.000000355 0.000000449 -0.000000970 15 6 0.000000325 -0.000000455 -0.000000847 16 6 0.000000235 -0.000000078 0.000000708 17 6 -0.000000449 0.000000941 0.000001163 18 6 0.000000288 -0.000000631 -0.000001323 19 6 0.000000050 0.000000051 0.000001288 20 6 -0.000000604 0.000001187 0.000001305 21 6 0.000000813 -0.000000929 0.000002366 22 6 0.000000707 -0.000001249 -0.000001296 23 6 -0.000000398 0.000000706 0.000001474 24 6 0.000000215 -0.000000367 -0.000001479 25 6 0.000000438 0.000000133 0.000002318 26 6 0.000000346 -0.000000759 -0.000001907 27 6 -0.000000258 0.000000250 -0.000001279 28 6 0.000000188 -0.000000504 -0.000002131 29 6 -0.000000363 0.000000492 -0.000001462 30 6 -0.000000152 0.000000128 -0.000001933 31 6 -0.000000447 0.000000339 -0.000002027 32 1 0.000000300 -0.000000487 -0.000000465 33 1 0.000000378 -0.000000599 0.000000639 34 1 0.000000683 -0.000000920 0.000000739 35 1 -0.000000589 0.000000784 -0.000000959 36 1 -0.000000472 0.000000693 -0.000000697 37 1 -0.000000279 0.000000278 -0.000001550 38 1 -0.000000317 0.000000577 0.000000903 39 1 -0.000000830 0.000001284 0.000000917 40 1 0.000000255 -0.000000286 0.000001313 41 1 -0.000001008 0.000001673 0.000001511 42 1 0.000000753 -0.000000926 0.000002122 43 1 0.000000990 -0.000001679 -0.000001548 44 1 -0.000000283 0.000000738 0.000002987 45 1 0.000000684 -0.000001229 -0.000002105 46 1 -0.000000428 0.000000540 -0.000000966 47 1 0.000000387 -0.000000813 -0.000002411 48 1 -0.000000738 0.000000967 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003118 RMS 0.000001026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000054 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 16 17 18 67 DE= -3.18D-12 DEPred=-3.50D-11 R= 9.09D-02 Trust test= 9.09D-02 RLast= 1.10D-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 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 -1 0 Eigenvalues --- 0.00089 0.00249 0.00357 0.00415 0.00588 Eigenvalues --- 0.00745 0.01017 0.01322 0.01430 0.01517 Eigenvalues --- 0.01811 0.01897 0.01920 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02143 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02247 0.02258 0.02271 0.02377 Eigenvalues --- 0.02460 0.02501 0.02514 0.02806 0.04032 Eigenvalues --- 0.04872 0.05160 0.05264 0.05619 0.05665 Eigenvalues --- 0.05691 0.05812 0.06367 0.06655 0.06884 Eigenvalues --- 0.07914 0.08140 0.08443 0.09172 0.12714 Eigenvalues --- 0.14547 0.15230 0.15688 0.15962 0.15995 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16020 Eigenvalues --- 0.16067 0.16096 0.16304 0.16473 0.17141 Eigenvalues --- 0.17457 0.19818 0.20671 0.21907 0.22160 Eigenvalues --- 0.22678 0.22756 0.23268 0.23927 0.24026 Eigenvalues --- 0.24550 0.24701 0.24922 0.24982 0.25030 Eigenvalues --- 0.25247 0.25682 0.25878 0.26578 0.27367 Eigenvalues --- 0.28254 0.28882 0.29974 0.31452 0.32114 Eigenvalues --- 0.32758 0.33720 0.34222 0.34424 0.34452 Eigenvalues --- 0.34460 0.34613 0.34876 0.35275 0.35342 Eigenvalues --- 0.35368 0.35429 0.35471 0.35522 0.35563 Eigenvalues --- 0.35849 0.35905 0.35961 0.36081 0.36581 Eigenvalues --- 0.37089 0.41264 0.41860 0.42365 0.42819 Eigenvalues --- 0.44053 0.44849 0.45080 0.45409 0.46141 Eigenvalues --- 0.46525 0.46772 0.47390 0.47518 0.47835 Eigenvalues --- 0.49063 0.49338 0.49762 0.50215 0.52405 Eigenvalues --- 0.52811 0.53890 0.55366 0.56941 0.60870 Eigenvalues --- 0.63949 0.66448 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.14301614D-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: 0.58682 0.41318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 0.00000 2.55943 R4 2.53591 0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 -0.00000 -0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 -0.00000 -0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 -0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 -0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61859 0.00000 -0.00000 0.00000 -0.00000 2.61859 R30 2.63021 0.00000 -0.00000 0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 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0.00000 -0.00000 -0.00202 D96 3.13980 -0.00000 -0.00000 0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 -0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D100 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13076 -0.00000 -0.00000 -0.00000 -0.00000 -3.13076 D102 0.02423 -0.00000 -0.00000 -0.00000 -0.00000 0.02423 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11977 -0.00000 -0.00000 -0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 0.00000 0.00000 3.13242 D106 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 -0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 -0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.462566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648150 2.625176 2 9 0 -3.559700 -0.992437 1.760083 3 9 0 -6.957351 -0.900085 -1.465859 4 8 0 -0.770164 0.264010 -1.213824 5 7 0 -2.124568 1.985148 0.756979 6 7 0 1.552758 -1.074001 0.258684 7 7 0 -1.844988 2.693615 -0.358446 8 7 0 -3.712075 3.486055 0.628965 9 7 0 8.602605 0.953105 -1.736097 10 6 0 -1.495269 -0.220705 -0.108239 11 6 0 -0.875456 -1.589142 0.299734 12 6 0 -1.368594 0.791865 1.058052 13 6 0 -2.971495 -0.418789 -0.465683 14 6 0 -0.802945 -2.541034 -0.895492 15 6 0 0.485726 -1.415518 0.911821 16 6 0 -3.933511 -0.789592 0.474198 17 6 0 -3.419591 -0.220212 -1.772639 18 6 0 2.651075 -0.970523 1.080286 19 6 0 -5.275006 -0.957522 0.170301 20 6 0 -4.755519 -0.378295 -2.129783 21 6 0 -3.245042 2.459658 1.321388 22 6 0 2.405818 -1.244597 2.403390 23 6 0 -5.663418 -0.744456 -1.145955 24 6 0 3.937308 -0.573022 0.495445 25 6 0 -2.825504 3.582298 -0.389052 26 6 0 5.135059 -0.651138 1.222396 27 6 0 3.973712 -0.098966 -0.824910 28 6 0 6.336397 -0.258312 0.654180 29 6 0 5.169969 0.295050 -1.404362 30 6 0 6.359056 0.218704 -0.665151 31 6 0 7.595668 0.623352 -1.255854 32 1 0 -1.536789 -2.013754 1.062274 33 1 0 -0.316025 1.058773 1.178609 34 1 0 -1.745622 0.384602 1.994860 35 1 0 -0.130029 -2.139123 -1.654291 36 1 0 -1.793300 -2.675575 -1.338464 37 1 0 -0.428768 -3.517748 -0.577810 38 1 0 -0.977626 1.215337 -1.288368 39 1 0 -2.687362 0.059925 -2.521814 40 1 0 -5.989043 -1.241752 0.934529 41 1 0 -5.094187 -0.222219 -3.148246 42 1 0 -3.669194 2.037160 2.221212 43 1 0 3.088556 -1.220870 3.241341 44 1 0 -2.892471 4.325229 -1.171630 45 1 0 5.134684 -1.033625 2.238210 46 1 0 3.046453 -0.042811 -1.385138 47 1 0 7.259814 -0.322919 1.220684 48 1 0 5.191931 0.663821 -2.424911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449754 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552173 4.266649 6.300787 0.000000 5 N 4.998647 3.454248 6.051559 2.946318 0.000000 6 N 2.562297 5.328985 8.684829 3.058516 4.809305 7 N 5.875038 4.584254 6.346440 2.791039 1.350654 8 N 7.092615 4.621638 5.844512 4.736273 2.188445 9 N 9.346788 12.803518 15.672255 9.412567 11.061319 10 C 3.817806 2.889303 5.669129 1.408206 2.451613 11 C 2.841049 3.113494 6.370367 2.395019 3.813778 12 C 3.594693 2.911619 6.361370 2.407939 1.444322 13 C 4.995608 2.372570 4.137517 2.423177 2.826853 14 C 3.952399 4.129156 6.394900 2.823239 4.996365 15 C 1.750012 4.154999 7.830608 2.986041 4.289771 16 C 5.229890 1.354393 3.594390 3.737145 3.324367 17 C 6.229939 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247907 9.940305 4.300220 5.625592 19 C 6.547655 2.338995 2.347468 4.868423 4.350719 20 C 7.388828 4.115605 2.358203 4.139395 4.565212 21 C 5.880410 3.494055 5.730433 4.168116 1.341335 22 C 1.713244 6.005400 10.136997 5.044501 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614483 11.074624 5.077649 6.584753 25 C 7.019087 5.107448 6.190591 3.989449 2.087004 26 C 4.705458 8.718052 12.390120 6.453241 7.737493 27 C 4.965803 8.014535 10.979105 4.773611 6.635881 28 C 6.079603 9.984723 13.477024 7.366510 8.753948 29 C 6.284879 9.374352 12.186223 5.943270 7.793465 30 C 6.760911 10.282526 13.387289 7.150445 8.781494 31 C 8.185867 11.668286 14.634047 8.373652 10.019430 32 H 2.798473 2.371117 6.083931 3.310067 4.053382 33 H 3.250908 3.881624 7.411986 2.561567 2.075275 34 H 3.284140 2.289593 6.386635 3.355848 2.058567 35 H 4.397643 4.973478 6.941401 2.525635 5.177066 36 H 4.823175 3.943871 5.462235 3.115044 5.120835 37 H 3.893235 4.652492 7.089654 3.850034 5.910944 38 H 5.149710 4.564474 6.345362 0.976535 2.468102 39 H 6.423638 4.494784 4.502162 2.329836 3.843657 40 H 6.965191 2.577868 2.610789 5.841185 5.037715 41 H 8.341815 5.199959 2.600252 4.761888 5.379766 42 H 5.772664 3.066445 5.747510 4.831967 2.128979 43 H 2.450476 6.815102 11.098688 6.078082 6.605093 44 H 7.962759 6.108822 6.626743 4.582517 3.128129 45 H 4.438876 8.707619 12.647343 6.961870 8.000236 46 H 4.889546 7.378040 10.040794 3.832761 5.953213 47 H 6.784793 10.853621 14.480277 8.411413 9.675165 48 H 7.108408 9.841159 12.287011 6.096980 8.087119 6 7 8 9 10 6 N 0.000000 7 N 5.110818 0.000000 8 N 6.974933 2.255872 0.000000 9 N 7.601885 10.680800 12.792994 0.000000 10 C 3.186411 2.945874 4.381526 10.295378 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557351 2.418693 3.596482 10.356547 1.549703 13 C 4.628485 3.311734 4.122441 11.724156 1.531746 14 C 3.005602 5.364310 6.863877 10.068763 2.546174 15 C 1.296835 4.891910 6.459641 8.860337 2.528328 16 C 5.497861 4.145836 4.284174 12.848213 2.570581 17 C 5.438703 3.601348 4.426022 12.079371 2.544257 18 C 1.375514 5.975821 7.781675 6.859524 4.378012 19 C 6.829329 5.037401 4.732706 14.137642 3.860945 20 C 6.781087 4.587533 4.861344 13.430081 3.839362 21 C 6.052683 2.199257 1.323277 12.328205 3.505693 22 C 2.314428 6.419237 7.934498 7.769519 4.751327 23 C 7.358995 5.198164 4.985509 14.378782 4.327197 24 C 2.448084 6.695894 8.660658 5.392016 5.477359 25 C 6.424163 1.323671 1.353377 11.803765 4.038714 26 C 3.733689 7.899841 9.784698 4.832199 6.776217 27 C 2.825931 6.470963 8.604502 4.833608 5.517082 28 C 4.868774 8.756388 10.723465 3.509510 7.868779 29 C 4.210017 7.487101 9.654411 3.510850 6.809651 30 C 5.062120 8.574706 10.666677 2.592255 7.886295 31 C 6.456903 9.706561 11.815781 1.163311 9.201880 32 H 3.327791 4.926739 5.930222 10.928881 2.141693 33 H 2.981164 2.715322 4.210340 9.383424 2.164176 34 H 4.002642 3.298404 3.918115 11.014947 2.202749 35 H 2.761473 5.289202 7.048897 9.264311 2.816822 36 H 4.038815 5.458142 6.746715 11.018179 2.762003 37 H 3.255467 6.374546 7.828772 10.143759 3.496915 38 H 3.746636 1.949969 4.038507 9.594272 1.929475 39 H 5.195727 3.510851 4.766110 11.352466 2.706507 40 H 7.573881 5.859360 5.256436 14.995527 4.724818 41 H 7.517618 5.180962 5.470727 13.819466 4.711035 42 H 6.387458 3.226964 2.153227 12.939571 3.905156 43 H 3.358048 7.254069 8.673421 7.739884 5.764674 44 H 7.138455 2.102535 2.148978 11.992773 4.873242 45 H 4.092719 8.327711 10.063912 5.636371 7.079756 46 H 2.448802 5.698098 7.885887 5.655603 4.721161 47 H 5.836099 9.720625 11.629307 3.489109 8.855957 48 H 4.844098 7.609768 9.827130 3.491539 7.132181 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064517 0.000000 15 C 1.502534 2.886594 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839797 4.484746 17 C 3.555464 3.639190 1.395836 3.605889 4.887390 18 C 3.664474 4.389105 5.857280 4.277904 2.217011 19 C 4.446542 4.371328 2.449668 4.862381 5.826288 20 C 4.735356 4.796126 2.440002 4.671590 6.147994 21 C 4.801198 2.524270 3.399104 5.990435 5.394753 22 C 3.912906 4.494807 6.150530 4.781164 2.437364 23 C 5.072287 5.065910 2.795582 5.187930 6.518952 24 C 4.922753 5.507453 6.977042 5.317686 3.577233 25 C 5.569642 3.464566 4.004483 6.468572 6.134711 26 C 6.152840 6.663840 8.283708 6.581569 4.721974 27 C 5.196140 5.734052 6.961841 5.365177 4.112857 28 C 7.342176 7.786711 9.376390 7.653921 5.969577 29 C 6.557537 7.004507 8.226429 6.631593 5.498444 30 C 7.519140 7.938168 9.354430 7.678767 6.297105 31 C 8.892408 9.259620 10.647787 8.982199 7.707600 32 H 1.095045 2.810659 2.633809 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183013 2.614593 34 H 2.743412 1.088863 2.863996 4.219256 3.064689 35 H 2.162488 4.181093 3.527927 1.090928 2.736364 36 H 2.169439 4.236366 2.691277 1.093219 3.441727 37 H 2.165441 4.704474 4.010184 1.093115 2.733984 38 H 3.224533 2.416169 2.706047 3.780897 3.728757 39 H 3.736785 3.884627 2.130158 3.600130 4.902578 40 H 5.164535 5.049694 3.426873 5.650905 6.477140 41 H 5.617360 5.709759 3.426457 5.372761 7.003108 42 H 4.964587 2.862946 3.706464 6.236111 5.558673 43 H 4.949956 5.355748 7.149096 5.830952 3.498468 44 H 6.419739 4.447285 4.796907 7.182474 6.979195 45 H 6.339406 6.856954 8.567333 6.880975 4.849533 46 H 4.539967 5.114539 6.099382 4.615056 3.703738 47 H 8.284569 8.701645 10.369798 8.625910 6.868584 48 H 7.022301 7.428857 8.464759 6.967694 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614896 6.749455 0.000000 19 C 1.385699 2.785894 7.978158 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096972 6.825574 4.137980 4.716577 22 C 6.641980 7.240440 1.373270 8.004008 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873827 7.706663 1.467802 9.226066 9.082675 25 C 4.591982 4.089785 7.271867 5.188728 4.737235 26 C 9.100436 9.074028 2.508462 10.467580 10.446774 27 C 8.042935 7.454785 2.477651 9.341646 8.830639 28 C 10.285215 10.053368 3.777619 11.642495 11.436583 29 C 9.358354 8.612878 3.757656 10.637011 9.974715 30 C 10.404408 9.850945 4.267310 11.723177 11.226546 31 C 11.743571 11.059594 5.696226 13.045587 12.422515 32 H 2.754757 3.846878 4.315884 3.985663 4.819147 33 H 4.122966 4.469652 3.596025 5.447350 5.720115 34 H 2.911701 4.166776 4.690816 4.193669 5.162768 35 H 4.562693 3.810176 4.071619 5.585347 4.972099 36 H 3.379819 2.976934 5.339478 4.165375 3.831243 37 H 4.564294 4.609380 4.327017 5.531767 5.566467 38 H 3.982917 2.873763 4.853450 5.031551 4.185704 39 H 3.354199 1.084388 6.521952 3.870217 2.150116 40 H 2.154430 3.869676 8.645603 1.083827 3.414257 41 H 3.845930 2.167157 8.856044 3.403839 1.084584 42 H 3.333534 4.594440 7.091803 3.969004 5.093690 43 H 7.559927 8.276309 2.219059 8.913461 9.544025 44 H 5.473016 4.615204 7.990433 5.948506 5.148995 45 H 9.241399 9.482836 2.741001 10.613373 10.831664 46 H 7.261867 6.480074 2.663699 8.514856 7.844604 47 H 11.227891 11.091448 4.656133 12.594750 12.473850 48 H 9.684571 8.681318 4.627465 10.905074 10.006242 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839992 2.537071 9.741536 0.000000 25 C 2.088525 7.646134 5.229479 7.986529 0.000000 26 C 8.939404 3.032441 11.055537 1.403270 9.159111 27 C 7.953839 3.767317 9.664057 1.403350 7.744096 28 C 9.981808 4.413835 12.143820 2.424843 9.988946 29 C 9.106462 4.950760 10.886213 2.425339 8.704278 30 C 10.060164 5.213951 12.070573 2.799763 9.784996 31 C 11.293148 6.619203 13.329904 4.228706 10.867730 32 H 4.795486 4.234895 4.849378 5.688826 5.923085 33 H 3.249923 3.770150 6.103264 4.606551 3.888859 34 H 2.647203 4.478352 5.146709 5.954913 4.132123 35 H 6.301330 4.867799 5.729039 4.859761 6.449889 36 H 5.962632 5.803599 4.329445 6.373682 6.413096 37 H 6.875154 4.699962 5.951092 5.374562 7.496041 38 H 3.674280 5.579251 5.081113 5.526011 3.134633 39 H 4.565077 7.204158 3.375933 7.306897 4.120056 40 H 4.623813 8.522397 2.163736 9.958537 5.918725 41 H 5.530771 9.387011 2.146142 9.745124 5.218661 42 H 1.080783 6.907162 4.801263 8.224974 3.148450 43 H 7.572778 1.081137 9.801652 2.946190 8.439566 44 H 3.133656 8.477947 5.777587 8.568423 1.081139 45 H 9.124878 2.741990 11.319682 2.164045 9.569423 46 H 7.291814 4.025872 8.741360 2.147403 6.972337 47 H 10.867606 5.080311 13.144908 3.409922 10.934149 48 H 9.404377 5.892111 11.020779 3.410621 8.771631 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811455 6.131353 8.076829 7.509692 8.385239 33 H 5.713146 4.874043 6.801798 6.111559 6.975806 34 H 7.000945 6.394977 8.217651 7.706370 8.531646 35 H 6.181471 4.657339 7.119070 5.837606 6.974666 36 H 7.658885 6.337277 8.712391 7.570738 8.677045 37 H 6.512631 5.579512 7.609808 6.823963 7.748758 38 H 6.866774 5.143728 7.709738 6.217179 7.430248 39 H 8.701437 6.875656 9.571648 7.939877 9.236346 40 H 11.143489 10.181261 12.367789 11.504596 12.536645 41 H 11.132114 9.361617 12.046492 10.424087 11.727614 42 H 9.259560 8.500347 10.384441 9.711361 10.592623 43 H 2.930684 4.310054 4.262440 5.311578 5.294263 44 H 9.743553 8.175462 10.464914 9.016621 10.134634 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289216 3.308205 0.000000 34 H 9.893627 2.581751 1.778910 0.000000 35 H 8.214403 3.061767 4.276267 4.721825 0.000000 36 H 9.952009 2.503467 4.739552 4.525263 1.775950 37 H 9.055387 2.485877 4.903291 4.856035 1.774447 38 H 8.593770 4.033015 2.558945 3.472683 3.479184 39 H 10.375974 4.297633 4.507112 4.625217 3.482580 40 H 13.885992 4.520495 6.126591 4.666471 6.468022 41 H 12.858015 5.795961 6.572171 6.167062 5.527140 42 H 11.873751 4.722308 3.645271 2.546039 6.707201 43 H 6.628724 5.174051 4.587244 5.244095 5.930404 44 H 11.122592 6.856450 4.778224 5.183673 7.046410 45 H 4.583721 6.844854 5.933896 7.029168 6.640098 46 H 4.599548 5.557027 4.369502 5.879716 3.815365 47 H 2.672353 8.959031 7.700921 9.066301 8.134732 48 H 2.673254 8.037757 6.593855 8.230552 6.064125 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817492 0.000000 39 H 3.111692 4.656194 2.404072 0.000000 40 H 4.982630 6.195481 6.007733 4.953965 0.000000 41 H 4.493341 6.263688 4.740441 2.502963 4.302240 42 H 6.196784 7.013693 4.498564 5.231610 4.217644 43 H 6.850058 5.677423 6.556462 8.259275 9.366142 44 H 7.088530 8.242253 3.653996 4.478602 6.709393 45 H 7.967783 6.712141 7.406411 9.221610 11.201795 46 H 5.509704 4.980374 4.217288 5.846300 9.405239 47 H 9.697582 8.517969 8.747399 10.634810 13.283763 48 H 7.818273 7.244967 6.297566 7.902996 11.829253 41 42 43 44 45 41 H 0.000000 42 H 5.997205 0.000000 43 H 10.429832 7.571169 0.000000 44 H 5.425297 4.165325 9.273953 0.000000 45 H 11.588878 9.324070 2.286477 10.236188 0.000000 46 H 8.331312 7.901389 4.774297 7.375376 4.297798 47 H 13.104160 11.225607 4.721098 11.419165 2.461024 48 H 10.349517 10.099111 6.331087 8.962933 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865468 0.0629593 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2638597776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2095551297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2292 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000758 -0.000001315 -0.000001054 2 9 0.000000530 -0.000000753 0.000000630 3 9 -0.000000497 0.000000914 0.000001784 4 8 -0.000000370 0.000000586 0.000000324 5 7 0.000000373 -0.000000421 0.000001637 6 7 0.000000060 -0.000000194 -0.000000944 7 7 0.000000020 0.000000237 0.000001850 8 7 0.000000411 -0.000000149 0.000002730 9 7 -0.000000473 0.000000573 -0.000002249 10 6 0.000000015 0.000000055 0.000000459 11 6 0.000000098 -0.000000087 -0.000000444 12 6 0.000000382 -0.000000486 0.000000809 13 6 -0.000000107 0.000000327 0.000000762 14 6 -0.000000346 0.000000433 -0.000000956 15 6 0.000000212 -0.000000491 -0.000000820 16 6 0.000000116 -0.000000149 0.000001033 17 6 -0.000000625 0.000000967 0.000000908 18 6 0.000000353 -0.000000611 -0.000001274 19 6 -0.000000013 0.000000076 0.000001177 20 6 -0.000000733 0.000001145 0.000001368 21 6 0.000000471 -0.000000484 0.000002240 22 6 0.000000759 -0.000001249 -0.000001353 23 6 -0.000000291 0.000000734 0.000001427 24 6 0.000000105 -0.000000384 -0.000001524 25 6 -0.000000163 0.000000272 0.000002807 26 6 0.000000408 -0.000000765 -0.000001920 27 6 -0.000000265 0.000000268 -0.000001276 28 6 0.000000220 -0.000000523 -0.000002119 29 6 -0.000000407 0.000000507 -0.000001433 30 6 -0.000000159 0.000000118 -0.000001884 31 6 -0.000000439 0.000000339 -0.000002046 32 1 0.000000273 -0.000000482 -0.000000469 33 1 0.000000419 -0.000000567 0.000000639 34 1 0.000000632 -0.000000951 0.000000759 35 1 -0.000000576 0.000000795 -0.000000973 36 1 -0.000000509 0.000000689 -0.000000711 37 1 -0.000000281 0.000000282 -0.000001546 38 1 -0.000000343 0.000000664 0.000000947 39 1 -0.000000753 0.000001291 0.000000903 40 1 0.000000281 -0.000000280 0.000001320 41 1 -0.000000984 0.000001668 0.000001540 42 1 0.000000745 -0.000000990 0.000002214 43 1 0.000001011 -0.000001672 -0.000001550 44 1 -0.000000207 0.000000600 0.000003058 45 1 0.000000678 -0.000001280 -0.000002097 46 1 -0.000000426 0.000000573 -0.000000953 47 1 0.000000377 -0.000000843 -0.000002439 48 1 -0.000000740 0.000001013 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003058 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000027 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 16 17 18 68 DE= -2.05D-11 DEPred=-1.46D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00269 0.00348 0.00387 0.00576 Eigenvalues --- 0.00749 0.01007 0.01239 0.01424 0.01517 Eigenvalues --- 0.01812 0.01898 0.01907 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02145 0.02166 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02244 0.02246 0.02258 0.02271 0.02358 Eigenvalues --- 0.02454 0.02509 0.02513 0.02802 0.04025 Eigenvalues --- 0.04871 0.05139 0.05260 0.05603 0.05663 Eigenvalues --- 0.05691 0.05800 0.06308 0.06622 0.06878 Eigenvalues --- 0.07881 0.08097 0.08402 0.09167 0.12683 Eigenvalues --- 0.14304 0.15094 0.15656 0.15956 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16019 Eigenvalues --- 0.16076 0.16093 0.16303 0.16462 0.17131 Eigenvalues --- 0.17410 0.19832 0.20724 0.21784 0.22148 Eigenvalues --- 0.22640 0.22737 0.23241 0.23881 0.24039 Eigenvalues --- 0.24528 0.24713 0.24920 0.24980 0.25021 Eigenvalues --- 0.25266 0.25682 0.25872 0.26525 0.27348 Eigenvalues --- 0.28251 0.28855 0.29966 0.31456 0.32087 Eigenvalues --- 0.32739 0.33686 0.34231 0.34410 0.34448 Eigenvalues --- 0.34462 0.34612 0.34880 0.35263 0.35342 Eigenvalues --- 0.35370 0.35416 0.35470 0.35528 0.35561 Eigenvalues --- 0.35852 0.35908 0.35963 0.36082 0.36595 Eigenvalues --- 0.37137 0.41207 0.41845 0.42350 0.42809 Eigenvalues --- 0.44106 0.44764 0.45089 0.45429 0.46034 Eigenvalues --- 0.46525 0.46575 0.47188 0.47496 0.47703 Eigenvalues --- 0.48929 0.49343 0.49656 0.49993 0.52409 Eigenvalues --- 0.52818 0.53815 0.55286 0.56995 0.60698 Eigenvalues --- 0.63753 0.66436 1.26531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.14708378D-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: 0.63906 0.36094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 0.00000 2.45066 R11 2.59934 0.00000 -0.00000 0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 0.00000 2.50138 R13 2.50063 0.00000 -0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 0.00000 -0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 -0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 -0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 -0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 -0.00000 0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 -0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 0.00000 -0.00000 2.04306 R43 2.61875 0.00000 0.00000 -0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 -0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 -0.00000 -0.00000 0.00000 0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 -0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 -0.00000 0.00000 -0.00000 1.79048 A8 1.79011 0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 -0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 -0.00000 0.00000 -0.00000 1.93644 A12 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 -0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 -0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.98363 A37 2.12139 0.00000 -0.00000 0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 A41 2.15559 -0.00000 -0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 -0.00000 0.00000 0.00000 0.00000 2.13202 A43 2.05654 -0.00000 -0.00000 -0.00000 -0.00000 2.05654 A44 2.09460 0.00000 0.00000 0.00000 0.00000 2.09461 A45 2.00189 -0.00000 0.00000 -0.00000 0.00000 2.00189 A46 2.07383 0.00000 0.00000 -0.00000 0.00000 2.07383 A47 2.20737 0.00000 -0.00000 0.00000 -0.00000 2.20737 A48 2.04880 0.00000 0.00000 -0.00000 0.00000 2.04880 A49 2.11173 -0.00000 -0.00000 -0.00000 -0.00000 2.11173 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 -0.00000 0.00000 0.00000 0.00000 2.12271 A53 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A54 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14107 A56 2.21474 -0.00000 -0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 -0.00000 0.00000 -0.00000 1.92171 A58 2.10958 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 -0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 -0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 0.00000 -0.00000 0.00000 -0.00000 2.12524 A64 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 -0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 -0.00000 0.00000 2.00437 A67 2.12230 -0.00000 -0.00000 0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 0.00000 -0.00000 0.00000 -0.00000 2.10801 A70 2.09917 -0.00000 -0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A72 2.10788 -0.00000 -0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 -0.00000 -0.00000 0.00000 -0.00000 2.08969 A76 2.10216 0.00000 0.00000 -0.00000 0.00000 2.10216 A77 2.09131 0.00000 -0.00000 0.00000 0.00000 2.09131 A78 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A79 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A80 2.09098 -0.00000 -0.00000 0.00000 0.00000 2.09098 A81 2.09499 -0.00000 0.00000 -0.00000 0.00000 2.09499 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 A85 3.14107 -0.00000 -0.00000 0.00000 0.00000 3.14107 D1 0.00521 -0.00000 -0.00000 0.00000 0.00000 0.00521 D2 -3.12388 -0.00000 -0.00000 0.00000 0.00000 -3.12388 D3 -0.00456 0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.12556 -0.00000 -0.00000 -0.00000 -0.00000 3.12556 D5 -2.84883 0.00000 0.00000 0.00000 0.00000 -2.84883 D6 -0.76456 0.00000 0.00000 0.00000 0.00000 -0.76456 D7 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D8 3.00471 0.00000 0.00000 0.00000 0.00000 3.00471 D9 0.01408 -0.00000 -0.00000 -0.00000 -0.00000 0.01408 D10 -1.01428 0.00000 0.00000 -0.00000 -0.00000 -1.01428 D11 1.06399 -0.00000 0.00000 -0.00000 -0.00000 1.06399 D12 3.13295 0.00000 0.00000 -0.00000 0.00000 3.13295 D13 1.94146 0.00000 0.00000 0.00000 0.00000 1.94146 D14 -2.26346 -0.00000 0.00000 0.00000 0.00000 -2.26346 D15 -0.19450 0.00000 0.00000 0.00000 0.00000 -0.19450 D16 -0.02143 0.00000 0.00000 0.00000 0.00000 -0.02143 D17 3.12756 0.00000 0.00000 0.00000 0.00000 3.12756 D18 -2.99205 0.00000 -0.00000 -0.00000 -0.00000 -2.99205 D19 0.15695 0.00000 -0.00000 -0.00000 -0.00000 0.15694 D20 -0.00427 0.00000 0.00000 -0.00000 0.00000 -0.00427 D21 3.12435 0.00000 0.00000 -0.00000 0.00000 3.12435 D22 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00063 D23 -3.12701 0.00000 0.00000 0.00000 0.00000 -3.12701 D24 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D25 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D26 0.01831 -0.00000 -0.00000 -0.00000 -0.00000 0.01831 D27 -3.13107 0.00000 -0.00000 0.00000 0.00000 -3.13107 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13936 -0.00000 -0.00000 -0.00000 -0.00000 3.13936 D30 -0.92723 0.00000 0.00000 -0.00000 0.00000 -0.92723 D31 1.22881 0.00000 0.00000 -0.00000 0.00000 1.22881 D32 -3.00414 0.00000 0.00000 -0.00000 0.00000 -3.00414 D33 -2.99743 -0.00000 0.00000 -0.00000 0.00000 -2.99743 D34 -0.84140 -0.00000 0.00000 -0.00000 0.00000 -0.84140 D35 1.20884 0.00000 0.00000 -0.00000 0.00000 1.20884 D36 1.17808 0.00000 0.00000 -0.00000 0.00000 1.17808 D37 -2.94908 0.00000 0.00000 -0.00000 0.00000 -2.94908 D38 -0.89884 0.00000 0.00000 -0.00000 0.00000 -0.89884 D39 1.24032 -0.00000 -0.00000 -0.00000 -0.00000 1.24032 D40 -0.84054 0.00000 -0.00000 -0.00000 -0.00000 -0.84054 D41 -2.95017 -0.00000 -0.00000 -0.00000 -0.00000 -2.95018 D42 -2.98597 -0.00000 -0.00000 -0.00000 -0.00000 -2.98597 D43 1.21636 -0.00000 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D98 -0.00268 -0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 -0.00000 -0.00000 0.00000 -0.00000 -0.00203 D100 3.13933 -0.00000 -0.00000 0.00000 0.00000 3.13933 D101 -3.13076 0.00000 0.00000 0.00000 0.00000 -3.13076 D102 0.02423 0.00000 0.00000 0.00000 0.00000 0.02423 D103 0.00843 -0.00000 0.00000 -0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00000 0.00000 0.00000 -3.11977 D105 3.13242 -0.00000 -0.00000 -0.00000 -0.00000 3.13242 D106 -0.00570 -0.00000 -0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 -0.00000 0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 -0.00000 0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 -0.00000 -0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12405 0.00000 -0.00000 -0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 -0.00000 0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 -0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 0.00000 -0.00000 -3.14024 D119 3.13365 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 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=-2.897225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648155 2.625176 2 9 0 -3.559699 -0.992435 1.760085 3 9 0 -6.957353 -0.900082 -1.465854 4 8 0 -0.770164 0.264005 -1.213826 5 7 0 -2.124564 1.985147 0.756975 6 7 0 1.552757 -1.074002 0.258684 7 7 0 -1.844983 2.693613 -0.358452 8 7 0 -3.712068 3.486058 0.628959 9 7 0 8.602601 0.953115 -1.736094 10 6 0 -1.495269 -0.220707 -0.108240 11 6 0 -0.875456 -1.589144 0.299735 12 6 0 -1.368592 0.791864 1.058049 13 6 0 -2.971495 -0.418791 -0.465682 14 6 0 -0.802947 -2.541038 -0.895490 15 6 0 0.485725 -1.415521 0.911821 16 6 0 -3.933510 -0.789591 0.474199 17 6 0 -3.419592 -0.220214 -1.772639 18 6 0 2.651074 -0.970525 1.080287 19 6 0 -5.275006 -0.957521 0.170304 20 6 0 -4.755521 -0.378296 -2.129781 21 6 0 -3.245037 2.459661 1.321383 22 6 0 2.405818 -1.244600 2.403390 23 6 0 -5.663419 -0.744455 -1.145952 24 6 0 3.937307 -0.573021 0.495446 25 6 0 -2.825498 3.582298 -0.389058 26 6 0 5.135059 -0.651146 1.222394 27 6 0 3.973709 -0.098956 -0.824906 28 6 0 6.336396 -0.258317 0.654178 29 6 0 5.169966 0.295063 -1.404357 30 6 0 6.359053 0.218710 -0.665149 31 6 0 7.595665 0.623360 -1.255851 32 1 0 -1.536790 -2.013755 1.062276 33 1 0 -0.316023 1.058771 1.178606 34 1 0 -1.745621 0.384603 1.994858 35 1 0 -0.130030 -2.139128 -1.654290 36 1 0 -1.793302 -2.675578 -1.338462 37 1 0 -0.428770 -3.517752 -0.577807 38 1 0 -0.977624 1.215333 -1.288371 39 1 0 -2.687364 0.059922 -2.521814 40 1 0 -5.989043 -1.241749 0.934533 41 1 0 -5.094189 -0.222220 -3.148244 42 1 0 -3.669190 2.037166 2.221207 43 1 0 3.088556 -1.220874 3.241341 44 1 0 -2.892463 4.325228 -1.171638 45 1 0 5.134686 -1.033641 2.238204 46 1 0 3.046449 -0.042795 -1.385132 47 1 0 7.259815 -0.322931 1.220680 48 1 0 5.191926 0.663842 -2.424903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552175 4.266649 6.300787 0.000000 5 N 4.998650 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328984 8.684829 3.058515 4.809302 7 N 5.875040 4.584256 6.346441 2.791038 1.350654 8 N 7.092619 4.621641 5.844514 4.736273 2.188445 9 N 9.346788 12.803515 15.672254 9.412564 11.061309 10 C 3.817808 2.889304 5.669129 1.408206 2.451613 11 C 2.841049 3.113494 6.370367 2.395020 3.813778 12 C 3.594696 2.911620 6.361369 2.407939 1.444322 13 C 4.995608 2.372570 4.137517 2.423177 2.826853 14 C 3.952398 4.129156 6.394901 2.823239 4.996365 15 C 1.750012 4.154998 7.830608 2.986041 4.289771 16 C 5.229890 1.354393 3.594390 3.737145 3.324368 17 C 6.229940 3.618852 3.615534 2.750675 3.597174 18 C 2.537444 6.247905 9.940305 4.300220 5.625589 19 C 6.547655 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880413 3.494058 5.730433 4.168116 1.341335 22 C 1.713245 6.005399 10.136997 5.044502 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614481 11.074623 5.077648 6.584748 25 C 7.019090 5.107450 6.190593 3.989449 2.087004 26 C 4.705459 8.718051 12.390120 6.453242 7.737492 27 C 4.965802 8.014532 10.979104 4.773607 6.635869 28 C 6.079603 9.984722 13.477023 7.366509 8.753945 29 C 6.284879 9.374348 12.186222 5.943266 7.793453 30 C 6.760911 10.282523 13.387289 7.150443 8.781487 31 C 8.185867 11.668283 14.634046 8.373649 10.019421 32 H 2.798472 2.371116 6.083931 3.310067 4.053382 33 H 3.250911 3.881623 7.411986 2.561567 2.075275 34 H 3.284143 2.289592 6.386634 3.355848 2.058567 35 H 4.397642 4.973478 6.941403 2.525635 5.177066 36 H 4.823174 3.943871 5.462237 3.115044 5.120835 37 H 3.893233 4.652491 7.089655 3.850033 5.910944 38 H 5.149712 4.564475 6.345363 0.976535 2.468101 39 H 6.423640 4.494784 4.502162 2.329836 3.843656 40 H 6.965190 2.577868 2.610789 5.841185 5.037716 41 H 8.341816 5.199959 2.600252 4.761888 5.379765 42 H 5.772668 3.066448 5.747510 4.831967 2.128979 43 H 2.450476 6.815101 11.098688 6.078084 6.605094 44 H 7.962762 6.108825 6.626746 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961871 8.000240 46 H 4.889546 7.378035 10.040792 3.832755 5.953196 47 H 6.784793 10.853621 14.480277 8.411413 9.675165 48 H 7.108408 9.841154 12.287010 6.096974 8.087102 6 7 8 9 10 6 N 0.000000 7 N 5.110814 0.000000 8 N 6.974930 2.255872 0.000000 9 N 7.601885 10.680789 12.792981 0.000000 10 C 3.186410 2.945873 4.381527 10.295375 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557348 2.418693 3.596482 10.356541 1.549703 13 C 4.628485 3.311734 4.122443 11.724154 1.531746 14 C 3.005603 5.364310 6.863878 10.068766 2.546174 15 C 1.296835 4.891909 6.459641 8.860337 2.528328 16 C 5.497860 4.145837 4.284176 12.848211 2.570581 17 C 5.438703 3.601349 4.426022 12.079370 2.544257 18 C 1.375514 5.975818 7.781672 6.859524 4.378011 19 C 6.829329 5.037402 4.732709 14.137640 3.860945 20 C 6.781087 4.587533 4.861344 13.430081 3.839362 21 C 6.052680 2.199257 1.323277 12.328194 3.505694 22 C 2.314428 6.419237 7.934499 7.769518 4.751328 23 C 7.358995 5.198165 4.985511 14.378781 4.327197 24 C 2.448084 6.695888 8.660652 5.392016 5.477357 25 C 6.424159 1.323671 1.353376 11.803752 4.038714 26 C 3.733689 7.899840 9.784697 4.832199 6.776217 27 C 2.825932 6.470950 8.604488 4.833608 5.517078 28 C 4.868774 8.756385 10.723461 3.509510 7.868778 29 C 4.210017 7.487087 9.654396 3.510850 6.809647 30 C 5.062120 8.574697 10.666667 2.592254 7.886293 31 C 6.456903 9.706550 11.815769 1.163311 9.201877 32 H 3.327791 4.926739 5.930223 10.928881 2.141693 33 H 2.981161 2.715322 4.210340 9.383416 2.164176 34 H 4.002640 3.298404 3.918115 11.014941 2.202748 35 H 2.761474 5.289201 7.048897 9.264314 2.816822 36 H 4.038816 5.458141 6.746716 11.018182 2.762003 37 H 3.255469 6.374545 7.828773 10.143764 3.496915 38 H 3.746634 1.949968 4.038506 9.594266 1.929475 39 H 5.195727 3.510851 4.766109 11.352465 2.706507 40 H 7.573880 5.859362 5.256439 14.995525 4.724818 41 H 7.517618 5.180962 5.470726 13.819466 4.711035 42 H 6.387456 3.226964 2.153227 12.939562 3.905157 43 H 3.358048 7.254069 8.673421 7.739883 5.764675 44 H 7.138451 2.102535 2.148978 11.992758 4.873242 45 H 4.092718 8.327714 10.063917 5.636372 7.079757 46 H 2.448803 5.698079 7.885868 5.655602 4.721155 47 H 5.836099 9.720624 11.629306 3.489109 8.855957 48 H 4.844099 7.609749 9.827110 3.491539 7.132175 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839797 4.484746 17 C 3.555465 3.639189 1.395836 3.605890 4.887391 18 C 3.664474 4.389103 5.857279 4.277904 2.217011 19 C 4.446542 4.371328 2.449668 4.862382 5.826288 20 C 4.735356 4.796125 2.440002 4.671591 6.147994 21 C 4.801198 2.524270 3.399105 5.990436 5.394753 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187931 6.518952 24 C 4.922753 5.507450 6.977041 5.317687 3.577233 25 C 5.569642 3.464566 4.004484 6.468572 6.134710 26 C 6.152840 6.663840 8.283708 6.581568 4.721973 27 C 5.196141 5.734044 6.961838 5.365182 4.112857 28 C 7.342176 7.786709 9.376390 7.653921 5.969577 29 C 6.557537 7.004498 8.226426 6.631598 5.498444 30 C 7.519140 7.938162 9.354428 7.678770 6.297105 31 C 8.892409 9.259614 10.647785 8.982202 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614592 34 H 2.743412 1.088863 2.863995 4.219256 3.064689 35 H 2.162488 4.181093 3.527927 1.090928 2.736364 36 H 2.169439 4.236366 2.691277 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728756 39 H 3.736786 3.884626 2.130158 3.600132 4.902578 40 H 5.164535 5.049694 3.426873 5.650905 6.477139 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706464 6.236112 5.558674 43 H 4.949956 5.355748 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796908 7.182474 6.979194 45 H 6.339405 6.856957 8.567334 6.880971 4.849532 46 H 4.539969 5.114526 6.099378 4.615064 3.703738 47 H 8.284568 8.701645 10.369798 8.625908 6.868583 48 H 7.022302 7.428845 8.464755 6.967701 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614895 6.749455 0.000000 19 C 1.385699 2.785894 7.978157 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427734 4.096972 6.825572 4.137982 4.716577 22 C 6.641979 7.240441 1.373270 8.004007 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873825 7.706663 1.467802 9.226065 9.082675 25 C 4.591984 4.089785 7.271864 5.188731 4.737236 26 C 9.100435 9.074028 2.508461 10.467579 10.446774 27 C 8.042932 7.454784 2.477650 9.341643 8.830638 28 C 10.285214 10.053368 3.777619 11.642495 11.436584 29 C 9.358350 8.612877 3.757656 10.637009 9.974714 30 C 10.404405 9.850944 4.267310 11.723175 11.226545 31 C 11.743569 11.059593 5.696226 13.045585 12.422514 32 H 2.754756 3.846878 4.315884 3.985662 4.819147 33 H 4.122966 4.469652 3.596022 5.447349 5.720115 34 H 2.911699 4.166775 4.690815 4.193668 5.162766 35 H 4.562694 3.810178 4.071620 5.585348 4.972100 36 H 3.379819 2.976935 5.339479 4.165376 3.831244 37 H 4.564294 4.609381 4.327018 5.531768 5.566469 38 H 3.982918 2.873764 4.853448 5.031552 4.185705 39 H 3.354199 1.084388 6.521953 3.870217 2.150116 40 H 2.154430 3.869676 8.645602 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333535 4.594439 7.091801 3.969005 5.093689 43 H 7.559927 8.276310 2.219058 8.913461 9.544025 44 H 5.473019 4.615204 7.990429 5.948509 5.148996 45 H 9.241399 9.482837 2.741000 10.613373 10.831664 46 H 7.261863 6.480072 2.663699 8.514853 7.844603 47 H 11.227891 11.091449 4.656133 12.594750 12.473850 48 H 9.684567 8.681316 4.627465 10.905071 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839987 2.537071 9.741536 0.000000 25 C 2.088525 7.646134 5.229481 7.986523 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159109 27 C 7.953827 3.767317 9.664055 1.403350 7.744081 28 C 9.981805 4.413835 12.143820 2.424843 9.988942 29 C 9.106449 4.950759 10.886211 2.425339 8.704262 30 C 10.060155 5.213950 12.070572 2.799763 9.784985 31 C 11.293138 6.619203 13.329903 4.228706 10.867717 32 H 4.795487 4.234895 4.849377 5.688826 5.923085 33 H 3.249923 3.770150 6.103264 4.606547 3.888858 34 H 2.647203 4.478353 5.146708 5.954910 4.132123 35 H 6.301330 4.867799 5.729041 4.859762 6.449889 36 H 5.962633 5.803598 4.329446 6.373684 6.413096 37 H 6.875154 4.699962 5.951093 5.374564 7.496041 38 H 3.674279 5.579251 5.081114 5.526008 3.134633 39 H 4.565075 7.204159 3.375933 7.306897 4.120055 40 H 4.623815 8.522396 2.163736 9.958535 5.918728 41 H 5.530771 9.387012 2.146142 9.745125 5.218661 42 H 1.080783 6.907162 4.801263 8.224970 3.148450 43 H 7.572778 1.081137 9.801652 2.946189 8.439566 44 H 3.133656 8.477947 5.777590 8.568417 1.081138 45 H 9.124882 2.741991 11.319682 2.164045 9.569426 46 H 7.291797 4.025871 8.741358 2.147403 6.972318 47 H 10.867606 5.080312 13.144908 3.409922 10.934148 48 H 9.404359 5.892110 11.020777 3.410621 8.771609 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076829 7.509693 8.385239 33 H 5.713146 4.874032 6.801796 6.111548 6.975800 34 H 7.000946 6.394969 8.217650 7.706363 8.531642 35 H 6.181470 4.657344 7.119069 5.837612 6.974669 36 H 7.658884 6.337281 8.712391 7.570743 8.677047 37 H 6.512630 5.579520 7.609808 6.823971 7.748763 38 H 6.866773 5.143719 7.709736 6.217171 7.430242 39 H 8.701437 6.875655 9.571648 7.939876 9.236346 40 H 11.143488 10.181258 12.367788 11.504594 12.536643 41 H 11.132114 9.361616 12.046493 10.424087 11.727615 42 H 9.259560 8.500336 10.384439 9.711350 10.592615 43 H 2.930685 4.310053 4.262440 5.311576 5.294262 44 H 9.743551 8.175447 10.464909 9.016603 10.134622 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289209 3.308205 0.000000 34 H 9.893622 2.581751 1.778910 0.000000 35 H 8.214406 3.061767 4.276266 4.721825 0.000000 36 H 9.952011 2.503467 4.739551 4.525263 1.775950 37 H 9.055392 2.485877 4.903290 4.856035 1.774447 38 H 8.593764 4.033015 2.558945 3.472682 3.479184 39 H 10.375973 4.297634 4.507112 4.625216 3.482582 40 H 13.885990 4.520494 6.126591 4.666469 6.468023 41 H 12.858015 5.795961 6.572171 6.167061 5.527143 42 H 11.873742 4.722310 3.645271 2.546039 6.707202 43 H 6.628723 5.174051 4.587245 5.244096 5.930404 44 H 11.122578 6.856451 4.778224 5.183673 7.046409 45 H 4.583721 6.844853 5.933900 7.029172 6.640094 46 H 4.599548 5.557028 4.369487 5.879706 3.815375 47 H 2.672353 8.959031 7.700921 9.066302 8.134730 48 H 2.673254 8.037758 6.593842 8.230542 6.064133 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817492 0.000000 39 H 3.111693 4.656195 2.404073 0.000000 40 H 4.982631 6.195482 6.007734 4.953965 0.000000 41 H 4.493343 6.263689 4.740443 2.502963 4.302240 42 H 6.196786 7.013694 4.498563 5.231608 4.217645 43 H 6.850058 5.677422 6.556463 8.259276 9.366141 44 H 7.088531 8.242253 3.653995 4.478602 6.709396 45 H 7.967780 6.712136 7.406412 9.221611 11.201795 46 H 5.509711 4.980386 4.217275 5.846299 9.405235 47 H 9.697581 8.517968 8.747399 10.634811 13.283762 48 H 7.818279 7.244979 6.297555 7.902994 11.829250 41 42 43 44 45 41 H 0.000000 42 H 5.997204 0.000000 43 H 10.429833 7.571170 0.000000 44 H 5.425298 4.165325 9.273953 0.000000 45 H 11.588879 9.324075 2.286479 10.236191 0.000000 46 H 8.331311 7.901375 4.774295 7.375356 4.297798 47 H 13.104161 11.225607 4.721099 11.419163 2.461024 48 H 10.349516 10.099095 6.331085 8.962910 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865467 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2639522550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2096476101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3340 2814. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1513 833. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 2 cycles NFock= 2 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 0.000000746 -0.000001289 -0.000001088 2 9 0.000000521 -0.000000748 0.000000600 3 9 -0.000000464 0.000000911 0.000001790 4 8 -0.000000385 0.000000574 0.000000365 5 7 0.000000543 -0.000000418 0.000001567 6 7 0.000000009 -0.000000212 -0.000000964 7 7 -0.000000060 0.000000225 0.000001935 8 7 0.000000405 -0.000000096 0.000002645 9 7 -0.000000405 0.000000589 -0.000002280 10 6 0.000000038 0.000000064 0.000000441 11 6 0.000000131 -0.000000115 -0.000000403 12 6 0.000000351 -0.000000467 0.000000828 13 6 -0.000000091 0.000000319 0.000000765 14 6 -0.000000347 0.000000430 -0.000000950 15 6 0.000000176 -0.000000494 -0.000000801 16 6 0.000000114 -0.000000162 0.000001064 17 6 -0.000000623 0.000000969 0.000000901 18 6 0.000000397 -0.000000597 -0.000001255 19 6 0.000000019 0.000000071 0.000001190 20 6 -0.000000728 0.000001151 0.000001368 21 6 0.000000424 -0.000000499 0.000002239 22 6 0.000000752 -0.000001257 -0.000001358 23 6 -0.000000341 0.000000733 0.000001406 24 6 0.000000062 -0.000000376 -0.000001540 25 6 -0.000000164 0.000000273 0.000002836 26 6 0.000000483 -0.000000742 -0.000001903 27 6 -0.000000205 0.000000285 -0.000001345 28 6 0.000000262 -0.000000436 -0.000002311 29 6 -0.000000253 0.000000482 -0.000001355 30 6 -0.000000052 0.000000145 -0.000001926 31 6 -0.000000800 0.000000220 -0.000001874 32 1 0.000000286 -0.000000475 -0.000000493 33 1 0.000000403 -0.000000571 0.000000636 34 1 0.000000641 -0.000000936 0.000000764 35 1 -0.000000573 0.000000795 -0.000000984 36 1 -0.000000510 0.000000688 -0.000000715 37 1 -0.000000285 0.000000286 -0.000001550 38 1 -0.000000360 0.000000666 0.000000925 39 1 -0.000000756 0.000001298 0.000000898 40 1 0.000000271 -0.000000284 0.000001316 41 1 -0.000000980 0.000001670 0.000001540 42 1 0.000000740 -0.000001017 0.000002252 43 1 0.000001019 -0.000001680 -0.000001527 44 1 -0.000000204 0.000000599 0.000003064 45 1 0.000000667 -0.000001264 -0.000002065 46 1 -0.000000436 0.000000552 -0.000000956 47 1 0.000000322 -0.000000831 -0.000002428 48 1 -0.000000761 0.000000973 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000043 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 16 17 18 69 DE= -4.55D-13 DEPred=-2.90D-12 R= 1.57D-01 Trust test= 1.57D-01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00257 0.00355 0.00399 0.00585 Eigenvalues --- 0.00744 0.01017 0.01310 0.01427 0.01517 Eigenvalues --- 0.01811 0.01898 0.01919 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02145 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02244 0.02258 0.02272 0.02371 Eigenvalues --- 0.02458 0.02503 0.02514 0.02807 0.04029 Eigenvalues --- 0.04871 0.05140 0.05260 0.05615 0.05664 Eigenvalues --- 0.05690 0.05806 0.06329 0.06644 0.06887 Eigenvalues --- 0.07896 0.08135 0.08437 0.09170 0.12718 Eigenvalues --- 0.14407 0.15196 0.15659 0.15961 0.15994 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16017 Eigenvalues --- 0.16083 0.16092 0.16317 0.16472 0.17146 Eigenvalues --- 0.17456 0.19834 0.20709 0.21905 0.22157 Eigenvalues --- 0.22671 0.22756 0.23230 0.23897 0.24054 Eigenvalues --- 0.24560 0.24702 0.24915 0.24982 0.25033 Eigenvalues --- 0.25255 0.25699 0.25879 0.26516 0.27360 Eigenvalues --- 0.28259 0.28887 0.29970 0.31460 0.32107 Eigenvalues --- 0.32746 0.33755 0.34221 0.34397 0.34451 Eigenvalues --- 0.34470 0.34611 0.34875 0.35250 0.35342 Eigenvalues --- 0.35371 0.35435 0.35478 0.35528 0.35563 Eigenvalues --- 0.35876 0.35911 0.35991 0.36089 0.36587 Eigenvalues --- 0.37100 0.41102 0.41761 0.42344 0.42819 Eigenvalues --- 0.44225 0.44797 0.45202 0.45489 0.46120 Eigenvalues --- 0.46531 0.46693 0.47239 0.47511 0.47721 Eigenvalues --- 0.48934 0.49364 0.49706 0.49967 0.52412 Eigenvalues --- 0.52853 0.53863 0.55324 0.56981 0.60720 Eigenvalues --- 0.63895 0.66471 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.48907748D-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: 0.57711 0.42289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 -0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 -0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 -0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 -0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 -0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 -0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 -0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 -0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 -0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 -0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 -0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 -0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 -0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 -0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 -0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 -0.00000 0.00000 0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 0.00000 -0.00000 0.00000 0.00000 1.87898 A10 1.90061 0.00000 -0.00000 0.00000 0.00000 1.90061 A11 1.93644 -0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 -0.00000 0.00000 0.00000 1.90838 A14 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 -0.00000 -0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 -0.00000 0.00000 -0.00000 1.85762 A18 1.92545 0.00000 -0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 -0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 -0.00000 -0.00000 0.00000 -0.00000 1.88297 A24 1.89802 0.00000 -0.00000 0.00000 0.00000 1.89802 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 0.00000 -0.00000 0.00000 0.00000 1.90713 A27 2.14329 0.00000 0.00000 -0.00000 0.00000 2.14329 A28 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 -0.00000 0.00000 0.00000 2.03448 A30 1.92139 0.00000 0.00000 -0.00000 0.00000 1.92139 A31 1.92863 -0.00000 -0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 -0.00000 0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 -0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 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0.00000 0.00000 0.00000 1.92734 A55 2.14107 0.00000 -0.00000 -0.00000 -0.00000 2.14107 A56 2.21474 0.00000 0.00000 -0.00000 0.00000 2.21474 A57 1.92171 -0.00000 0.00000 -0.00000 -0.00000 1.92171 A58 2.10959 0.00000 -0.00000 0.00000 -0.00000 2.10959 A59 2.25182 0.00000 0.00000 -0.00000 0.00000 2.25182 A60 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 -0.00000 0.00000 0.00000 2.12864 A63 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A64 2.08185 0.00000 -0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 -0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 0.00000 -0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 0.00000 -0.00000 0.00000 2.10801 A70 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 -0.00000 0.00000 0.00000 2.07592 A72 2.10788 -0.00000 0.00000 -0.00000 -0.00000 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0.00116 D114 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 -0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.487200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648153 2.625176 2 9 0 -3.559700 -0.992438 1.760084 3 9 0 -6.957352 -0.900082 -1.465857 4 8 0 -0.770164 0.264007 -1.213825 5 7 0 -2.124565 1.985147 0.756976 6 7 0 1.552757 -1.074002 0.258685 7 7 0 -1.844983 2.693614 -0.358449 8 7 0 -3.712070 3.486058 0.628959 9 7 0 8.602601 0.953112 -1.736096 10 6 0 -1.495269 -0.220707 -0.108239 11 6 0 -0.875456 -1.589144 0.299735 12 6 0 -1.368593 0.791864 1.058051 13 6 0 -2.971495 -0.418790 -0.465682 14 6 0 -0.802946 -2.541037 -0.895490 15 6 0 0.485725 -1.415520 0.911822 16 6 0 -3.933511 -0.789592 0.474199 17 6 0 -3.419592 -0.220213 -1.772639 18 6 0 2.651075 -0.970524 1.080287 19 6 0 -5.275006 -0.957522 0.170302 20 6 0 -4.755520 -0.378294 -2.129781 21 6 0 -3.245039 2.459661 1.321384 22 6 0 2.405818 -1.244600 2.403390 23 6 0 -5.663418 -0.744455 -1.145954 24 6 0 3.937307 -0.573021 0.495446 25 6 0 -2.825498 3.582298 -0.389056 26 6 0 5.135059 -0.651142 1.222394 27 6 0 3.973709 -0.098960 -0.824908 28 6 0 6.336396 -0.258314 0.654179 29 6 0 5.169966 0.295057 -1.404360 30 6 0 6.359054 0.218708 -0.665150 31 6 0 7.595665 0.623358 -1.255853 32 1 0 -1.536789 -2.013755 1.062276 33 1 0 -0.316025 1.058771 1.178609 34 1 0 -1.745623 0.384602 1.994859 35 1 0 -0.130030 -2.139127 -1.654290 36 1 0 -1.793302 -2.675577 -1.338462 37 1 0 -0.428770 -3.517751 -0.577808 38 1 0 -0.977624 1.215334 -1.288368 39 1 0 -2.687363 0.059925 -2.521813 40 1 0 -5.989043 -1.241752 0.934531 41 1 0 -5.094188 -0.222218 -3.148245 42 1 0 -3.669193 2.037164 2.221207 43 1 0 3.088556 -1.220873 3.241341 44 1 0 -2.892462 4.325229 -1.171635 45 1 0 5.134685 -1.033633 2.238206 46 1 0 3.046450 -0.042802 -1.385134 47 1 0 7.259814 -0.322924 1.220681 48 1 0 5.191927 0.663833 -2.424907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449754 0.000000 3 F 8.762765 4.686071 0.000000 4 O 4.552174 4.266649 6.300787 0.000000 5 N 4.998649 3.454251 6.051559 2.946317 0.000000 6 N 2.562297 5.328984 8.684829 3.058515 4.809303 7 N 5.875039 4.584257 6.346442 2.791038 1.350654 8 N 7.092618 4.621643 5.844513 4.736272 2.188445 9 N 9.346788 12.803516 15.672253 9.412564 11.061311 10 C 3.817807 2.889304 5.669129 1.408206 2.451613 11 C 2.841049 3.113493 6.370367 2.395020 3.813778 12 C 3.594695 2.911620 6.361369 2.407939 1.444322 13 C 4.995608 2.372571 4.137517 2.423177 2.826853 14 C 3.952398 4.129155 6.394901 2.823239 4.996365 15 C 1.750012 4.154999 7.830608 2.986041 4.289771 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229940 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247906 9.940305 4.300219 5.625590 19 C 6.547656 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880413 3.494060 5.730432 4.168115 1.341335 22 C 1.713245 6.005400 10.136997 5.044501 5.802268 23 C 7.499474 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614482 11.074623 5.077648 6.584749 25 C 7.019089 5.107452 6.190594 3.989448 2.087005 26 C 4.705459 8.718052 12.390120 6.453241 7.737492 27 C 4.965802 8.014533 10.979103 4.773608 6.635873 28 C 6.079603 9.984722 13.477023 7.366508 8.753945 29 C 6.284879 9.374349 12.186221 5.943266 7.793457 30 C 6.760911 10.282524 13.387288 7.150443 8.781488 31 C 8.185867 11.668284 14.634045 8.373649 10.019423 32 H 2.798473 2.371116 6.083931 3.310067 4.053382 33 H 3.250909 3.881624 7.411986 2.561568 2.075275 34 H 3.284143 2.289592 6.386633 3.355848 2.058567 35 H 4.397642 4.973477 6.941402 2.525635 5.177066 36 H 4.823175 3.943870 5.462236 3.115044 5.120835 37 H 3.893234 4.652490 7.089655 3.850033 5.910944 38 H 5.149710 4.564475 6.345363 0.976535 2.468101 39 H 6.423639 4.494784 4.502162 2.329836 3.843655 40 H 6.965191 2.577868 2.610789 5.841185 5.037717 41 H 8.341816 5.199959 2.600252 4.761888 5.379765 42 H 5.772668 3.066450 5.747508 4.831966 2.128979 43 H 2.450476 6.815102 11.098689 6.078083 6.605094 44 H 7.962760 6.108827 6.626747 4.582516 3.128129 45 H 4.438876 8.707620 12.647343 6.961870 8.000237 46 H 4.889546 7.378037 10.040792 3.832756 5.953202 47 H 6.784793 10.853621 14.480276 8.411412 9.675164 48 H 7.108408 9.841156 12.287009 6.096975 8.087107 6 7 8 9 10 6 N 0.000000 7 N 5.110815 0.000000 8 N 6.974931 2.255872 0.000000 9 N 7.601884 10.680790 12.792984 0.000000 10 C 3.186410 2.945874 4.381527 10.295375 0.000000 11 C 2.482595 4.440181 5.823439 10.022038 1.556673 12 C 3.557349 2.418693 3.596482 10.356543 1.549703 13 C 4.628485 3.311735 4.122442 11.724153 1.531746 14 C 3.005603 5.364310 6.863878 10.068765 2.546174 15 C 1.296835 4.891909 6.459641 8.860337 2.528328 16 C 5.497861 4.145838 4.284177 12.848211 2.570581 17 C 5.438703 3.601348 4.426021 12.079369 2.544257 18 C 1.375514 5.975818 7.781673 6.859523 4.378011 19 C 6.829329 5.037403 4.732709 14.137640 3.860945 20 C 6.781087 4.587533 4.861343 13.430079 3.839362 21 C 6.052681 2.199257 1.323277 12.328197 3.505694 22 C 2.314428 6.419236 7.934499 7.769518 4.751328 23 C 7.358995 5.198166 4.985510 14.378780 4.327197 24 C 2.448084 6.695889 8.660654 5.392015 5.477358 25 C 6.424159 1.323671 1.353376 11.803753 4.038715 26 C 3.733689 7.899838 9.784696 4.832199 6.776216 27 C 2.825931 6.470953 8.604492 4.833608 5.517079 28 C 4.868774 8.756384 10.723461 3.509509 7.868778 29 C 4.210017 7.487090 9.654400 3.510850 6.809648 30 C 5.062120 8.574698 10.666669 2.592254 7.886293 31 C 6.456903 9.706551 11.815771 1.163311 9.201877 32 H 3.327791 4.926740 5.930223 10.928881 2.141693 33 H 2.981162 2.715322 4.210340 9.383419 2.164176 34 H 4.002642 3.298404 3.918115 11.014944 2.202748 35 H 2.761473 5.289201 7.048896 9.264313 2.816821 36 H 4.038815 5.458142 6.746715 11.018180 2.762003 37 H 3.255468 6.374545 7.828773 10.143762 3.496915 38 H 3.746634 1.949967 4.038505 9.594266 1.929475 39 H 5.195727 3.510850 4.766107 11.352463 2.706507 40 H 7.573880 5.859363 5.256440 14.995525 4.724819 41 H 7.517618 5.180962 5.470725 13.819464 4.711035 42 H 6.387458 3.226964 2.153227 12.939565 3.905157 43 H 3.358048 7.254068 8.673422 7.739883 5.764674 44 H 7.138451 2.102534 2.148978 11.992759 4.873242 45 H 4.092718 8.327711 10.063914 5.636371 7.079756 46 H 2.448802 5.698085 7.885875 5.655602 4.721157 47 H 5.836099 9.720622 11.629304 3.489109 8.855956 48 H 4.844098 7.609754 9.827116 3.491539 7.132177 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886594 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839797 4.484746 17 C 3.555465 3.639189 1.395836 3.605891 4.887391 18 C 3.664474 4.389104 5.857279 4.277904 2.217012 19 C 4.446542 4.371328 2.449668 4.862381 5.826288 20 C 4.735357 4.796125 2.440002 4.671592 6.147994 21 C 4.801199 2.524270 3.399104 5.990436 5.394754 22 C 3.912906 4.494808 6.150531 4.781164 2.437364 23 C 5.072287 5.065909 2.795582 5.187931 6.518952 24 C 4.922753 5.507451 6.977041 5.317686 3.577233 25 C 5.569642 3.464566 4.004484 6.468572 6.134710 26 C 6.152840 6.663840 8.283707 6.581569 4.721974 27 C 5.196140 5.734047 6.961839 5.365180 4.112857 28 C 7.342176 7.786710 9.376389 7.653921 5.969577 29 C 6.557537 7.004502 8.226426 6.631596 5.498444 30 C 7.519140 7.938165 9.354428 7.678769 6.297105 31 C 8.892408 9.259616 10.647785 8.982201 7.707599 32 H 1.095045 2.810659 2.633809 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614593 34 H 2.743412 1.088863 2.863994 4.219256 3.064690 35 H 2.162488 4.181093 3.527927 1.090928 2.736364 36 H 2.169440 4.236366 2.691277 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706048 3.780898 3.728756 39 H 3.736786 3.884626 2.130158 3.600132 4.902578 40 H 5.164535 5.049694 3.426873 5.650904 6.477140 41 H 5.617362 5.709758 3.426457 5.372763 7.003109 42 H 4.964588 2.862947 3.706463 6.236112 5.558675 43 H 4.949956 5.355749 7.149096 5.830952 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979193 45 H 6.339406 6.856956 8.567334 6.880973 4.849532 46 H 4.539968 5.114531 6.099379 4.615060 3.703738 47 H 8.284568 8.701644 10.369797 8.625909 6.868584 48 H 7.022301 7.428850 8.464756 6.967697 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614895 6.749455 0.000000 19 C 1.385699 2.785894 7.978157 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427734 4.096970 6.825573 4.137982 4.716575 22 C 6.641980 7.240441 1.373270 8.004008 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873826 7.706662 1.467802 9.226065 9.082675 25 C 4.591985 4.089784 7.271864 5.188732 4.737235 26 C 9.100435 9.074027 2.508462 10.467580 10.446774 27 C 8.042933 7.454783 2.477651 9.341644 8.830638 28 C 10.285214 10.053367 3.777619 11.642495 11.436583 29 C 9.358351 8.612876 3.757656 10.637009 9.974714 30 C 10.404406 9.850943 4.267310 11.723175 11.226544 31 C 11.743569 11.059592 5.696226 13.045585 12.422513 32 H 2.754756 3.846879 4.315885 3.985663 4.819148 33 H 4.122966 4.469652 3.596023 5.447349 5.720115 34 H 2.911699 4.166775 4.690817 4.193667 5.162766 35 H 4.562693 3.810178 4.071619 5.585347 4.972100 36 H 3.379818 2.976936 5.339479 4.165375 3.831244 37 H 4.564293 4.609381 4.327017 5.531767 5.566469 38 H 3.982918 2.873764 4.853448 5.031552 4.185705 39 H 3.354199 1.084389 6.521952 3.870217 2.150116 40 H 2.154430 3.869676 8.645603 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333535 4.594438 7.091803 3.969004 5.093687 43 H 7.559927 8.276310 2.219058 8.913462 9.544026 44 H 5.473020 4.615204 7.990429 5.948510 5.148996 45 H 9.241399 9.482836 2.741000 10.613373 10.831664 46 H 7.261864 6.480072 2.663699 8.514853 7.844602 47 H 11.227891 11.091448 4.656133 12.594750 12.473849 48 H 9.684568 8.681316 4.627465 10.905071 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711971 8.829528 0.000000 24 C 7.839989 2.537071 9.741536 0.000000 25 C 2.088525 7.646134 5.229481 7.986524 0.000000 26 C 8.939403 3.032441 11.055537 1.403270 9.159108 27 C 7.953831 3.767317 9.664055 1.403350 7.744085 28 C 9.981805 4.413836 12.143820 2.424843 9.988941 29 C 9.106454 4.950759 10.886211 2.425339 8.704266 30 C 10.060158 5.213950 12.070571 2.799763 9.784986 31 C 11.293141 6.619203 13.329902 4.228706 10.867719 32 H 4.795487 4.234895 4.849378 5.688826 5.923086 33 H 3.249923 3.770150 6.103264 4.606549 3.888859 34 H 2.647203 4.478354 5.146707 5.954913 4.132123 35 H 6.301330 4.867799 5.729040 4.859762 6.449889 36 H 5.962633 5.803599 4.329446 6.373683 6.413096 37 H 6.875154 4.699962 5.951093 5.374563 7.496041 38 H 3.674279 5.579250 5.081114 5.526007 3.134632 39 H 4.565074 7.204158 3.375933 7.306896 4.120054 40 H 4.623816 8.522397 2.163736 9.958536 5.918729 41 H 5.530769 9.387012 2.146142 9.745124 5.218660 42 H 1.080783 6.907164 4.801262 8.224972 3.148450 43 H 7.572779 1.081137 9.801652 2.946190 8.439566 44 H 3.133656 8.477946 5.777590 8.568417 1.081138 45 H 9.124881 2.741990 11.319682 2.164045 9.569423 46 H 7.291803 4.025872 8.741358 2.147403 6.972324 47 H 10.867606 5.080312 13.144907 3.409922 10.934145 48 H 9.404365 5.892111 11.020776 3.410621 8.771615 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386379 2.429888 0.000000 30 C 2.411975 2.411701 1.403101 1.402208 0.000000 31 C 3.717612 3.718336 2.451801 2.452315 1.428944 32 H 6.811455 6.131354 8.076829 7.509692 8.385239 33 H 5.713145 4.874037 6.801797 6.111553 6.975802 34 H 7.000947 6.394973 8.217652 7.706367 8.531645 35 H 6.181470 4.657342 7.119069 5.837609 6.974668 36 H 7.658884 6.337279 8.712391 7.570741 8.677046 37 H 6.512631 5.579517 7.609808 6.823968 7.748761 38 H 6.866772 5.143721 7.709735 6.217172 7.430242 39 H 8.701436 6.875654 9.571647 7.939875 9.236345 40 H 11.143489 10.181259 12.367789 11.504594 12.536643 41 H 11.132114 9.361615 12.046492 10.424086 11.727613 42 H 9.259561 8.500341 10.384441 9.711355 10.592618 43 H 2.930685 4.310054 4.262440 5.311577 5.294263 44 H 9.743548 8.175449 10.464907 9.016606 10.134623 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289211 3.308204 0.000000 34 H 9.893625 2.581751 1.778910 0.000000 35 H 8.214405 3.061767 4.276267 4.721826 0.000000 36 H 9.952010 2.503467 4.739551 4.525262 1.775950 37 H 9.055390 2.485877 4.903291 4.856035 1.774447 38 H 8.593764 4.033015 2.558945 3.472682 3.479184 39 H 10.375971 4.297634 4.507112 4.625216 3.482582 40 H 13.885990 4.520495 6.126591 4.666469 6.468022 41 H 12.858014 5.795962 6.572171 6.167060 5.527142 42 H 11.873745 4.722310 3.645271 2.546039 6.707202 43 H 6.628724 5.174052 4.587244 5.244097 5.930404 44 H 11.122578 6.856451 4.778224 5.183673 7.046409 45 H 4.583720 6.844854 5.933898 7.029172 6.640096 46 H 4.599548 5.557028 4.369494 5.879711 3.815370 47 H 2.672352 8.959031 7.700921 9.066303 8.134731 48 H 2.673253 8.037757 6.593848 8.230547 6.064129 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975806 4.817492 0.000000 39 H 3.111694 4.656196 2.404072 0.000000 40 H 4.982630 6.195481 6.007734 4.953965 0.000000 41 H 4.493344 6.263690 4.740442 2.502963 4.302240 42 H 6.196785 7.013694 4.498563 5.231607 4.217645 43 H 6.850058 5.677423 6.556462 8.259275 9.366142 44 H 7.088531 8.242253 3.653994 4.478600 6.709398 45 H 7.967781 6.712139 7.406410 9.221610 11.201796 46 H 5.509708 4.980381 4.217279 5.846298 9.405236 47 H 9.697582 8.517969 8.747397 10.634809 13.283763 48 H 7.818276 7.244974 6.297558 7.902993 11.829250 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429833 7.571172 0.000000 44 H 5.425297 4.165325 9.273952 0.000000 45 H 11.588878 9.324074 2.286478 10.236187 0.000000 46 H 8.331310 7.901381 4.774296 7.375361 4.297798 47 H 13.104160 11.225607 4.721099 11.419160 2.461024 48 H 10.349515 10.099102 6.331086 8.962915 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486670 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865467 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2639317569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2096271136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3068 1962. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 3 cycles NFock= 3 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 0.000000785 -0.000001324 -0.000000987 2 9 0.000000531 -0.000000749 0.000000649 3 9 -0.000000487 0.000000913 0.000001787 4 8 -0.000000379 0.000000576 0.000000376 5 7 0.000000285 -0.000000288 0.000001650 6 7 0.000000095 -0.000000180 -0.000000995 7 7 0.000000023 0.000000212 0.000001864 8 7 0.000000371 -0.000000228 0.000002866 9 7 -0.000000553 0.000000549 -0.000002211 10 6 -0.000000016 0.000000078 0.000000394 11 6 0.000000063 -0.000000127 -0.000000477 12 6 0.000000365 -0.000000482 0.000000833 13 6 -0.000000148 0.000000304 0.000000748 14 6 -0.000000355 0.000000447 -0.000000960 15 6 0.000000273 -0.000000459 -0.000000810 16 6 0.000000134 -0.000000134 0.000000916 17 6 -0.000000566 0.000000953 0.000000984 18 6 0.000000317 -0.000000625 -0.000001300 19 6 0.000000025 0.000000074 0.000001207 20 6 -0.000000677 0.000001163 0.000001356 21 6 0.000000464 -0.000000554 0.000002295 22 6 0.000000738 -0.000001240 -0.000001355 23 6 -0.000000360 0.000000720 0.000001458 24 6 0.000000134 -0.000000381 -0.000001492 25 6 -0.000000042 0.000000256 0.000002695 26 6 0.000000308 -0.000000791 -0.000001911 27 6 -0.000000303 0.000000243 -0.000001223 28 6 0.000000188 -0.000000602 -0.000001933 29 6 -0.000000586 0.000000520 -0.000001546 30 6 -0.000000269 0.000000088 -0.000001842 31 6 -0.000000053 0.000000459 -0.000002226 32 1 0.000000281 -0.000000487 -0.000000468 33 1 0.000000415 -0.000000564 0.000000639 34 1 0.000000647 -0.000000931 0.000000760 35 1 -0.000000579 0.000000792 -0.000000970 36 1 -0.000000497 0.000000692 -0.000000704 37 1 -0.000000280 0.000000279 -0.000001543 38 1 -0.000000343 0.000000660 0.000000924 39 1 -0.000000778 0.000001285 0.000000908 40 1 0.000000270 -0.000000280 0.000001316 41 1 -0.000000989 0.000001670 0.000001523 42 1 0.000000783 -0.000000969 0.000002162 43 1 0.000000987 -0.000001681 -0.000001550 44 1 -0.000000215 0.000000643 0.000003020 45 1 0.000000693 -0.000001261 -0.000002121 46 1 -0.000000414 0.000000572 -0.000000959 47 1 0.000000431 -0.000000835 -0.000002422 48 1 -0.000000718 0.000001024 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003020 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000031 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 17 18 70 DE= -1.73D-11 DEPred=-1.49D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 7.84D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00129 0.00266 0.00346 0.00385 0.00577 Eigenvalues --- 0.00746 0.01011 0.01261 0.01426 0.01517 Eigenvalues --- 0.01812 0.01898 0.01911 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02145 0.02166 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02244 0.02244 0.02258 0.02272 0.02359 Eigenvalues --- 0.02456 0.02506 0.02514 0.02803 0.04025 Eigenvalues --- 0.04871 0.05118 0.05257 0.05605 0.05663 Eigenvalues --- 0.05690 0.05796 0.06294 0.06628 0.06894 Eigenvalues --- 0.07876 0.08108 0.08414 0.09168 0.12684 Eigenvalues --- 0.14255 0.15138 0.15638 0.15950 0.15996 Eigenvalues --- 0.16000 0.16005 0.16005 0.16009 0.16016 Eigenvalues --- 0.16080 0.16098 0.16315 0.16468 0.17151 Eigenvalues --- 0.17416 0.19809 0.20745 0.21874 0.22141 Eigenvalues --- 0.22657 0.22741 0.23211 0.23891 0.24040 Eigenvalues --- 0.24530 0.24700 0.24914 0.24982 0.25028 Eigenvalues --- 0.25253 0.25703 0.25874 0.26501 0.27350 Eigenvalues --- 0.28276 0.28875 0.29968 0.31463 0.32085 Eigenvalues --- 0.32740 0.33756 0.34228 0.34398 0.34450 Eigenvalues --- 0.34464 0.34610 0.34881 0.35259 0.35342 Eigenvalues --- 0.35372 0.35409 0.35469 0.35527 0.35561 Eigenvalues --- 0.35873 0.35908 0.35979 0.36083 0.36606 Eigenvalues --- 0.37132 0.41241 0.42000 0.42338 0.42807 Eigenvalues --- 0.44059 0.44765 0.45205 0.45446 0.46054 Eigenvalues --- 0.46523 0.46646 0.47185 0.47497 0.47738 Eigenvalues --- 0.48906 0.49330 0.49731 0.49956 0.52425 Eigenvalues --- 0.52856 0.53846 0.55253 0.56996 0.60739 Eigenvalues --- 0.63769 0.66463 1.26539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.88605134D-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= 1.28765797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 -0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 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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=-6.380704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625177 2 9 0 -3.559696 -0.992425 1.760092 3 9 0 -6.957359 -0.900079 -1.465838 4 8 0 -0.770165 0.263988 -1.213836 5 7 0 -2.124552 1.985148 0.756957 6 7 0 1.552754 -1.074007 0.258687 7 7 0 -1.844967 2.693606 -0.358474 8 7 0 -3.712047 3.486068 0.628933 9 7 0 8.602590 0.953152 -1.736081 10 6 0 -1.495268 -0.220715 -0.108244 11 6 0 -0.875459 -1.589152 0.299739 12 6 0 -1.368585 0.791863 1.058038 13 6 0 -2.971496 -0.418796 -0.465681 14 6 0 -0.802952 -2.541052 -0.895481 15 6 0 0.485723 -1.415528 0.911824 16 6 0 -3.933510 -0.789587 0.474206 17 6 0 -3.419597 -0.220226 -1.772637 18 6 0 2.651072 -0.970531 1.080288 19 6 0 -5.275007 -0.957514 0.170316 20 6 0 -4.755527 -0.378304 -2.129774 21 6 0 -3.245021 2.459672 1.321364 22 6 0 2.405817 -1.244610 2.403391 23 6 0 -5.663423 -0.744454 -1.145940 24 6 0 3.937303 -0.573021 0.495448 25 6 0 -2.825477 3.582296 -0.389085 26 6 0 5.135062 -0.651187 1.222381 27 6 0 3.973696 -0.098906 -0.824886 28 6 0 6.336397 -0.258350 0.654168 29 6 0 5.169951 0.295122 -1.404334 30 6 0 6.359046 0.218728 -0.665140 31 6 0 7.595656 0.623389 -1.255840 32 1 0 -1.536793 -2.013756 1.062282 33 1 0 -0.316015 1.058766 1.178592 34 1 0 -1.745615 0.384610 1.994850 35 1 0 -0.130035 -2.139148 -1.654283 36 1 0 -1.793308 -2.675592 -1.338451 37 1 0 -0.428779 -3.517765 -0.577792 38 1 0 -0.977618 1.215316 -1.288383 39 1 0 -2.687369 0.059904 -2.521815 40 1 0 -5.989043 -1.241735 0.934549 41 1 0 -5.094198 -0.222234 -3.148237 42 1 0 -3.669176 2.037184 2.221190 43 1 0 3.088557 -1.220881 3.241341 44 1 0 -2.892438 4.325222 -1.171669 45 1 0 5.134694 -1.033725 2.238175 46 1 0 3.046431 -0.042714 -1.385100 47 1 0 7.259821 -0.322996 1.220657 48 1 0 5.191905 0.663940 -2.424866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552183 4.266650 6.300787 0.000000 5 N 4.998659 3.454253 6.051560 2.946317 0.000000 6 N 2.562297 5.328979 8.684829 3.058514 4.809291 7 N 5.875049 4.584260 6.346446 2.791037 1.350654 8 N 7.092628 4.621648 5.844518 4.736271 2.188445 9 N 9.346787 12.803503 15.672253 9.412557 11.061276 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113493 6.370368 2.395020 3.813778 12 C 3.594705 2.911620 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129158 6.394905 2.823238 4.996365 15 C 1.750012 4.154995 7.830608 2.986044 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324370 17 C 6.229943 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247899 9.940304 4.300221 5.625581 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565211 21 C 5.880423 3.494063 5.730434 4.168115 1.341335 22 C 1.713245 6.005396 10.136996 5.044508 5.802269 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614474 11.074622 5.077646 6.584732 25 C 7.019098 5.107456 6.190600 3.989447 2.087004 26 C 4.705459 8.718049 12.390121 6.453247 7.737498 27 C 4.965800 8.014516 10.979100 4.773593 6.635822 28 C 6.079603 9.984718 13.477024 7.366512 8.753942 29 C 6.284877 9.374332 12.186219 5.943252 7.793404 30 C 6.760910 10.282513 13.387287 7.150438 8.781459 31 C 8.185865 11.668272 14.634045 8.373643 10.019390 32 H 2.798471 2.371116 6.083929 3.310068 4.053384 33 H 3.250921 3.881623 7.411986 2.561569 2.075275 34 H 3.284151 2.289591 6.386631 3.355849 2.058567 35 H 4.397638 4.973480 6.941408 2.525633 5.177065 36 H 4.823171 3.943874 5.462242 3.115041 5.120836 37 H 3.893226 4.652492 7.089659 3.850033 5.910944 38 H 5.149718 4.564477 6.345367 0.976535 2.468099 39 H 6.423643 4.494783 4.502162 2.329835 3.843654 40 H 6.965188 2.577867 2.610790 5.841185 5.037718 41 H 8.341818 5.199959 2.600252 4.761887 5.379765 42 H 5.772678 3.066453 5.747507 4.831966 2.128979 43 H 2.450477 6.815097 11.098687 6.078089 6.605096 44 H 7.962770 6.108832 6.626755 4.582515 3.128129 45 H 4.438876 8.707622 12.647344 6.961882 8.000266 46 H 4.889543 7.378015 10.040787 3.832728 5.953125 47 H 6.784793 10.853620 14.480279 8.411420 9.675174 48 H 7.108405 9.841135 12.287005 6.096953 8.087034 6 7 8 9 10 6 N 0.000000 7 N 5.110802 0.000000 8 N 6.974919 2.255872 0.000000 9 N 7.601885 10.680750 12.792937 0.000000 10 C 3.186406 2.945874 4.381527 10.295366 0.000000 11 C 2.482595 4.440181 5.823440 10.022040 1.556673 12 C 3.557338 2.418692 3.596482 10.356517 1.549703 13 C 4.628482 3.311738 4.122445 11.724147 1.531746 14 C 3.005607 5.364309 6.863879 10.068778 2.546174 15 C 1.296835 4.891907 6.459639 8.860337 2.528328 16 C 5.497857 4.145842 4.284182 12.848203 2.570581 17 C 5.438703 3.601351 4.426023 12.079368 2.544257 18 C 1.375514 5.975809 7.781663 6.859523 4.378009 19 C 6.829326 5.037407 4.732715 14.137634 3.860945 20 C 6.781088 4.587537 4.861346 13.430080 3.839362 21 C 6.052670 2.199257 1.323277 12.328157 3.505694 22 C 2.314428 6.419237 7.934499 7.769516 4.751330 23 C 7.358994 5.198170 4.985515 14.378778 4.327197 24 C 2.448084 6.695870 8.660634 5.392016 5.477352 25 C 6.424147 1.323671 1.353376 11.803707 4.038715 26 C 3.733686 7.899844 9.784702 4.832200 6.776219 27 C 2.825935 6.470896 8.604433 4.833608 5.517062 28 C 4.868772 8.756381 10.723457 3.509510 7.868778 29 C 4.210020 7.487031 9.654336 3.510850 6.809632 30 C 5.062120 8.574665 10.666632 2.592255 7.886285 31 C 6.456904 9.706515 11.815729 1.163311 9.201869 32 H 3.327791 4.926741 5.930226 10.928883 2.141693 33 H 2.981148 2.715321 4.210339 9.383389 2.164176 34 H 4.002632 3.298404 3.918115 11.014919 2.202748 35 H 2.761478 5.289199 7.048897 9.264327 2.816821 36 H 4.038819 5.458142 6.746719 11.018194 2.762003 37 H 3.255476 6.374545 7.828775 10.143784 3.496915 38 H 3.746626 1.949966 4.038504 9.594246 1.929476 39 H 5.195728 3.510851 4.766108 11.352465 2.706507 40 H 7.573877 5.859367 5.256447 14.995517 4.724819 41 H 7.517620 5.180965 5.470727 13.819469 4.711035 42 H 6.387447 3.226964 2.153227 12.939528 3.905157 43 H 3.358048 7.254070 8.673422 7.739878 5.764677 44 H 7.138439 2.102534 2.148978 11.992710 4.873243 45 H 4.092712 8.327739 10.063946 5.636373 7.079764 46 H 2.448810 5.697998 7.885789 5.655602 4.721131 47 H 5.836096 9.720633 11.629316 3.489109 8.855960 48 H 4.844103 7.609671 9.827027 3.491539 7.132155 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521257 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839800 4.484744 17 C 3.555466 3.639189 1.395836 3.605893 4.887392 18 C 3.664474 4.389096 5.857277 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862385 5.826287 20 C 4.735357 4.796125 2.440002 4.671595 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437365 23 C 5.072288 5.065908 2.795582 5.187935 6.518952 24 C 4.922753 5.507437 6.977038 5.317692 3.577232 25 C 5.569643 3.464566 4.004488 6.468572 6.134708 26 C 6.152837 6.663844 8.283709 6.581560 4.721971 27 C 5.196144 5.734007 6.961828 5.365205 4.112859 28 C 7.342174 7.786707 9.376389 7.653917 5.969576 29 C 6.557540 7.004462 8.226416 6.631620 5.498446 30 C 7.519141 7.938142 9.354423 7.678780 6.297105 31 C 8.892410 9.259591 10.647779 8.982214 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863993 4.219256 3.064687 35 H 2.162488 4.181091 3.527930 1.090928 2.736364 36 H 2.169440 4.236366 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224532 2.416167 2.706051 3.780897 3.728756 39 H 3.736786 3.884625 2.130158 3.600134 4.902580 40 H 5.164535 5.049693 3.426873 5.650908 6.477137 41 H 5.617362 5.709758 3.426457 5.372766 7.003110 42 H 4.964589 2.862947 3.706463 6.236114 5.558673 43 H 4.949956 5.355750 7.149097 5.830951 3.498468 44 H 6.419740 4.447285 4.796913 7.182475 6.979192 45 H 6.339398 6.856977 8.567338 6.880950 4.849527 46 H 4.539975 5.114471 6.099362 4.615103 3.703742 47 H 8.284565 8.701652 10.369800 8.625898 6.868581 48 H 7.022307 7.428796 8.464741 6.967733 6.132360 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385700 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427737 4.096970 6.825564 4.137984 4.716576 22 C 6.641977 7.240443 1.373270 8.004006 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873820 7.706662 1.467802 9.226061 9.082675 25 C 4.591990 4.089788 7.271855 5.188738 4.737240 26 C 9.100434 9.074031 2.508461 10.467579 10.446776 27 C 8.042921 7.454779 2.477650 9.341635 8.830635 28 C 10.285212 10.053370 3.777618 11.642493 11.436586 29 C 9.358339 8.612872 3.757656 10.637000 9.974712 30 C 10.404399 9.850943 4.267309 11.723170 11.226545 31 C 11.743561 11.059591 5.696226 13.045579 12.422514 32 H 2.754755 3.846877 4.315884 3.985661 4.819146 33 H 4.122965 4.469652 3.596013 5.447349 5.720116 34 H 2.911697 4.166773 4.690808 4.193665 5.162764 35 H 4.562697 3.810182 4.071621 5.585352 4.972106 36 H 3.379823 2.976937 5.339480 4.165381 3.831248 37 H 4.564296 4.609383 4.327021 5.531770 5.566472 38 H 3.982920 2.873768 4.853444 5.031555 4.185709 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645598 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333536 4.594436 7.091794 3.969004 5.093685 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473026 4.615209 7.990419 5.948517 5.149002 45 H 9.241402 9.482841 2.740999 10.613375 10.831667 46 H 7.261847 6.480063 2.663699 8.514841 7.844597 47 H 11.227892 11.091453 4.656133 12.594750 12.473853 48 H 9.684553 8.681308 4.627465 10.905060 10.006236 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839971 2.537070 9.741534 0.000000 25 C 2.088525 7.646135 5.229487 7.986504 0.000000 26 C 8.939409 3.032443 11.055538 1.403270 9.159114 27 C 7.953778 3.767313 9.664050 1.403350 7.744025 28 C 9.981802 4.413836 12.143820 2.424843 9.988937 29 C 9.106397 4.950756 10.886206 2.425339 8.704201 30 C 10.060126 5.213948 12.070569 2.799763 9.784950 31 C 11.293104 6.619201 13.329901 4.228706 10.867677 32 H 4.795490 4.234895 4.849376 5.688826 5.923088 33 H 3.249923 3.770152 6.103264 4.606531 3.888857 34 H 2.647204 4.478354 5.146705 5.954899 4.132124 35 H 6.301330 4.867798 5.729046 4.859767 6.449888 36 H 5.962636 5.803598 4.329451 6.373688 6.413099 37 H 6.875156 4.699960 5.951096 5.374573 7.496042 38 H 3.674278 5.579253 5.081118 5.525998 3.134631 39 H 4.565073 7.204163 3.375933 7.306898 4.120056 40 H 4.623818 8.522392 2.163736 9.958530 5.918736 41 H 5.530769 9.387014 2.146142 9.745127 5.218665 42 H 1.080783 6.907164 4.801260 8.224955 3.148450 43 H 7.572780 1.081137 9.801651 2.946187 8.439567 44 H 3.133656 8.477947 5.777598 8.568397 1.081138 45 H 9.124910 2.741995 11.319684 2.164045 9.569454 46 H 7.291725 4.025867 8.741350 2.147403 6.972234 47 H 10.867616 5.080313 13.144909 3.409922 10.934157 48 H 9.404287 5.892106 11.020770 3.410621 8.771523 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811451 6.131357 8.076827 7.509696 8.385240 33 H 5.713151 4.873986 6.801793 6.111504 6.975775 34 H 7.000950 6.394937 8.217648 7.706330 8.531623 35 H 6.181461 4.657370 7.119066 5.837636 6.974679 36 H 7.658876 6.337302 8.712388 7.570764 8.677057 37 H 6.512619 5.579555 7.609804 6.824006 7.748779 38 H 6.866777 5.143687 7.709735 6.217139 7.430226 39 H 8.701441 6.875651 9.571652 7.939872 9.236346 40 H 11.143486 10.181249 12.367786 11.504584 12.536636 41 H 11.132117 9.361616 12.046497 10.424088 11.727617 42 H 9.259566 8.500291 10.384437 9.711302 10.592588 43 H 2.930688 4.310046 4.262440 5.311569 5.294258 44 H 9.743555 8.175387 10.464903 9.016538 10.134585 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289182 3.308205 0.000000 34 H 9.893601 2.581752 1.778910 0.000000 35 H 8.214419 3.061767 4.276263 4.721824 0.000000 36 H 9.952022 2.503468 4.739550 4.525264 1.775950 37 H 9.055410 2.485877 4.903289 4.856035 1.774447 38 H 8.593746 4.033015 2.558944 3.472681 3.479183 39 H 10.375973 4.297633 4.507113 4.625214 3.482585 40 H 13.885983 4.520493 6.126590 4.666467 6.468027 41 H 12.858018 5.795960 6.572172 6.167058 5.527148 42 H 11.873711 4.722313 3.645272 2.546040 6.707203 43 H 6.628719 5.174051 4.587247 5.244097 5.930403 44 H 11.122534 6.856453 4.778223 5.183673 7.046408 45 H 4.583722 6.844846 5.933924 7.029191 6.640072 46 H 4.599549 5.557035 4.369419 5.879658 3.815421 47 H 2.672353 8.959027 7.700930 9.066309 8.134719 48 H 2.673254 8.037763 6.593783 8.230498 6.064169 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817491 0.000000 39 H 3.111693 4.656197 2.404076 0.000000 40 H 4.982636 6.195484 6.007737 4.953965 0.000000 41 H 4.493346 6.263693 4.740446 2.502964 4.302240 42 H 6.196789 7.013697 4.498562 5.231605 4.217646 43 H 6.850057 5.677420 6.556465 8.259280 9.366137 44 H 7.088533 8.242254 3.653993 4.478603 6.709406 45 H 7.967760 6.712105 7.406427 9.221616 11.201795 46 H 5.509746 4.980443 4.217223 5.846291 9.405223 47 H 9.697571 8.517954 8.747405 10.634816 13.283762 48 H 7.818310 7.245028 6.297510 7.902988 11.829237 41 42 43 44 45 41 H 0.000000 42 H 5.997200 0.000000 43 H 10.429835 7.571172 0.000000 44 H 5.425304 4.165325 9.273953 0.000000 45 H 11.588881 9.324103 2.286492 10.236219 0.000000 46 H 8.331309 7.901310 4.774286 7.375268 4.297798 47 H 13.104166 11.225618 4.721102 11.419173 2.461025 48 H 10.349516 10.099030 6.331076 8.962817 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643024726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099978267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3488 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000855 -0.000001305 -0.000000979 2 9 0.000000551 -0.000000775 0.000000705 3 9 -0.000000404 0.000000918 0.000001808 4 8 -0.000000299 0.000000566 0.000000499 5 7 0.000000260 -0.000000357 0.000001836 6 7 0.000000134 -0.000000143 -0.000001107 7 7 0.000000042 0.000000234 0.000001804 8 7 0.000000336 -0.000000438 0.000003032 9 7 -0.000000470 0.000000572 -0.000002235 10 6 -0.000000032 0.000000102 0.000000246 11 6 -0.000000070 -0.000000135 -0.000000531 12 6 0.000000366 -0.000000520 0.000000873 13 6 -0.000000194 0.000000305 0.000000781 14 6 -0.000000346 0.000000440 -0.000001000 15 6 0.000000267 -0.000000476 -0.000000718 16 6 0.000000050 -0.000000099 0.000000751 17 6 -0.000000514 0.000000932 0.000001059 18 6 0.000000165 -0.000000667 -0.000001280 19 6 0.000000201 0.000000061 0.000001350 20 6 -0.000000613 0.000001191 0.000001331 21 6 0.000000384 -0.000000407 0.000002180 22 6 0.000000714 -0.000001261 -0.000001295 23 6 -0.000000539 0.000000698 0.000001393 24 6 0.000000217 -0.000000369 -0.000001444 25 6 -0.000000043 0.000000410 0.000002614 26 6 0.000000477 -0.000000737 -0.000001867 27 6 -0.000000187 0.000000283 -0.000001450 28 6 0.000000217 -0.000000477 -0.000002204 29 6 -0.000000278 0.000000494 -0.000001425 30 6 -0.000000129 0.000000141 -0.000001928 31 6 -0.000000663 0.000000251 -0.000001954 32 1 0.000000293 -0.000000492 -0.000000467 33 1 0.000000456 -0.000000588 0.000000639 34 1 0.000000668 -0.000000911 0.000000774 35 1 -0.000000576 0.000000789 -0.000000972 36 1 -0.000000478 0.000000702 -0.000000688 37 1 -0.000000286 0.000000289 -0.000001525 38 1 -0.000000424 0.000000626 0.000000906 39 1 -0.000000802 0.000001300 0.000000893 40 1 0.000000236 -0.000000283 0.000001289 41 1 -0.000001001 0.000001674 0.000001504 42 1 0.000000861 -0.000000948 0.000002074 43 1 0.000000961 -0.000001704 -0.000001539 44 1 -0.000000206 0.000000643 0.000003020 45 1 0.000000685 -0.000001211 -0.000002107 46 1 -0.000000444 0.000000534 -0.000000953 47 1 0.000000347 -0.000000812 -0.000002422 48 1 -0.000000749 0.000000957 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000054 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 17 18 71 DE= 3.18D-11 DEPred=-6.38D-12 R=-4.99D+00 Trust test=-4.99D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00095 0.00251 0.00357 0.00418 0.00582 Eigenvalues --- 0.00743 0.01018 0.01320 0.01432 0.01517 Eigenvalues --- 0.01811 0.01897 0.01919 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02142 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02199 0.02215 0.02222 Eigenvalues --- 0.02244 0.02245 0.02258 0.02272 0.02373 Eigenvalues --- 0.02458 0.02503 0.02514 0.02808 0.04033 Eigenvalues --- 0.04872 0.05142 0.05263 0.05619 0.05664 Eigenvalues --- 0.05690 0.05810 0.06370 0.06654 0.06917 Eigenvalues --- 0.07910 0.08157 0.08440 0.09171 0.12683 Eigenvalues --- 0.14385 0.15197 0.15632 0.15959 0.15995 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16016 Eigenvalues --- 0.16077 0.16097 0.16322 0.16475 0.17159 Eigenvalues --- 0.17477 0.19849 0.20671 0.21937 0.22158 Eigenvalues --- 0.22684 0.22765 0.23227 0.23914 0.24046 Eigenvalues --- 0.24558 0.24712 0.24918 0.24983 0.25040 Eigenvalues --- 0.25248 0.25697 0.25877 0.26549 0.27368 Eigenvalues --- 0.28284 0.28871 0.29973 0.31462 0.32128 Eigenvalues --- 0.32755 0.33786 0.34224 0.34401 0.34452 Eigenvalues --- 0.34461 0.34615 0.34881 0.35231 0.35342 Eigenvalues --- 0.35368 0.35428 0.35476 0.35524 0.35567 Eigenvalues --- 0.35849 0.35905 0.35972 0.36083 0.36608 Eigenvalues --- 0.37141 0.41243 0.41904 0.42355 0.42823 Eigenvalues --- 0.44126 0.44839 0.45174 0.45431 0.46148 Eigenvalues --- 0.46530 0.46722 0.47372 0.47482 0.47798 Eigenvalues --- 0.48936 0.49359 0.49777 0.49976 0.52475 Eigenvalues --- 0.52931 0.53892 0.55323 0.57016 0.60844 Eigenvalues --- 0.63801 0.66534 1.26640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.73930514D-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: 0.25044 0.74956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 -0.00000 0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 0.00000 0.00000 -0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 -0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00307 D80 -3.13599 -0.00000 -0.00000 0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 -0.00000 0.00000 -0.00000 3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00329 0.00000 -0.00000 0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 -0.00000 -0.00000 -0.00000 -3.12562 D87 3.12968 0.00000 0.00000 -0.00000 0.00000 3.12968 D88 0.00077 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D89 -2.96254 -0.00000 -0.00003 -0.00000 -0.00003 -2.96257 D90 0.18147 -0.00000 -0.00003 -0.00000 -0.00003 0.18144 D91 0.19483 -0.00000 -0.00003 -0.00000 -0.00003 0.19479 D92 -2.94435 -0.00000 -0.00003 -0.00000 -0.00003 -2.94438 D93 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 -0.00000 0.00000 -0.00000 -0.00202 D96 3.13980 0.00000 -0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 -0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 -0.00000 -0.00000 -0.00000 -0.00203 D100 3.13933 0.00000 -0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 -0.00000 -0.00000 0.00000 -0.00000 -3.13076 D102 0.02424 -0.00000 -0.00000 -0.00000 -0.00000 0.02423 D103 0.00843 0.00000 -0.00000 0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 -0.00000 -0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D106 -0.00570 0.00000 0.00000 -0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 -0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 -0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 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 0.000022 0.000004 NO Predicted change in Energy=-2.447726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648160 2.625175 2 9 0 -3.559698 -0.992433 1.760087 3 9 0 -6.957355 -0.900080 -1.465848 4 8 0 -0.770165 0.264000 -1.213830 5 7 0 -2.124560 1.985147 0.756970 6 7 0 1.552756 -1.074004 0.258684 7 7 0 -1.844978 2.693611 -0.358458 8 7 0 -3.712062 3.486061 0.628953 9 7 0 8.602598 0.953126 -1.736089 10 6 0 -1.495268 -0.220710 -0.108242 11 6 0 -0.875457 -1.589147 0.299735 12 6 0 -1.368589 0.791863 1.058046 13 6 0 -2.971496 -0.418792 -0.465682 14 6 0 -0.802948 -2.541041 -0.895489 15 6 0 0.485724 -1.415524 0.911821 16 6 0 -3.933510 -0.789590 0.474202 17 6 0 -3.419594 -0.220217 -1.772638 18 6 0 2.651073 -0.970527 1.080287 19 6 0 -5.275006 -0.957518 0.170308 20 6 0 -4.755523 -0.378297 -2.129778 21 6 0 -3.245031 2.459664 1.321379 22 6 0 2.405817 -1.244605 2.403389 23 6 0 -5.663421 -0.744453 -1.145948 24 6 0 3.937306 -0.573022 0.495447 25 6 0 -2.825492 3.582297 -0.389065 26 6 0 5.135059 -0.651152 1.222392 27 6 0 3.973706 -0.098946 -0.824902 28 6 0 6.336395 -0.258321 0.654178 29 6 0 5.169962 0.295075 -1.404352 30 6 0 6.359051 0.218715 -0.665146 31 6 0 7.595663 0.623369 -1.255847 32 1 0 -1.536791 -2.013756 1.062276 33 1 0 -0.316020 1.058769 1.178601 34 1 0 -1.745619 0.384604 1.994856 35 1 0 -0.130031 -2.139134 -1.654289 36 1 0 -1.793304 -2.675581 -1.338461 37 1 0 -0.428773 -3.517755 -0.577805 38 1 0 -0.977623 1.215328 -1.288375 39 1 0 -2.687366 0.059918 -2.521814 40 1 0 -5.989043 -1.241745 0.934539 41 1 0 -5.094193 -0.222222 -3.148241 42 1 0 -3.669184 2.037171 2.221204 43 1 0 3.088555 -1.220878 3.241341 44 1 0 -2.892456 4.325226 -1.171646 45 1 0 5.134686 -1.033656 2.238199 46 1 0 3.046445 -0.042780 -1.385126 47 1 0 7.259815 -0.322940 1.220677 48 1 0 5.191921 0.663861 -2.424895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552178 4.266649 6.300787 0.000000 5 N 4.998653 3.454251 6.051559 2.946317 0.000000 6 N 2.562297 5.328982 8.684829 3.058515 4.809298 7 N 5.875043 4.584257 6.346442 2.791038 1.350654 8 N 7.092621 4.621643 5.844514 4.736273 2.188445 9 N 9.346788 12.803511 15.672254 9.412563 11.061299 10 C 3.817809 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594698 2.911620 6.361369 2.407939 1.444322 13 C 4.995609 2.372571 4.137517 2.423177 2.826854 14 C 3.952397 4.129157 6.394903 2.823238 4.996365 15 C 1.750012 4.154997 7.830608 2.986043 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324369 17 C 6.229941 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247902 9.940305 4.300221 5.625586 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880415 3.494060 5.730433 4.168116 1.341335 22 C 1.713245 6.005397 10.136996 5.044504 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614478 11.074623 5.077648 6.584743 25 C 7.019092 5.107452 6.190594 3.989448 2.087004 26 C 4.705459 8.718049 12.390120 6.453243 7.737491 27 C 4.965802 8.014527 10.979104 4.773605 6.635858 28 C 6.079603 9.984719 13.477024 7.366510 8.753941 29 C 6.284879 9.374343 12.186222 5.943263 7.793440 30 C 6.760911 10.282520 13.387289 7.150442 8.781478 31 C 8.185867 11.668279 14.634047 8.373648 10.019411 32 H 2.798472 2.371116 6.083930 3.310067 4.053383 33 H 3.250914 3.881623 7.411986 2.561568 2.075275 34 H 3.284145 2.289592 6.386633 3.355848 2.058567 35 H 4.397640 4.973479 6.941406 2.525634 5.177066 36 H 4.823173 3.943873 5.462240 3.115042 5.120835 37 H 3.893231 4.652492 7.089657 3.850033 5.910944 38 H 5.149714 4.564475 6.345364 0.976535 2.468101 39 H 6.423641 4.494784 4.502162 2.329836 3.843655 40 H 6.965189 2.577868 2.610789 5.841185 5.037717 41 H 8.341816 5.199959 2.600252 4.761888 5.379765 42 H 5.772670 3.066450 5.747509 4.831967 2.128979 43 H 2.450476 6.815099 11.098687 6.078086 6.605094 44 H 7.962764 6.108827 6.626747 4.582516 3.128129 45 H 4.438876 8.707618 12.647343 6.961874 8.000242 46 H 4.889545 7.378030 10.040792 3.832750 5.953181 47 H 6.784793 10.853618 14.480277 8.411415 9.675163 48 H 7.108407 9.841149 12.287009 6.096970 8.087086 6 7 8 9 10 6 N 0.000000 7 N 5.110811 0.000000 8 N 6.974926 2.255872 0.000000 9 N 7.601885 10.680777 12.792968 0.000000 10 C 3.186409 2.945874 4.381527 10.295372 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557344 2.418693 3.596482 10.356533 1.549703 13 C 4.628484 3.311735 4.122443 11.724152 1.531746 14 C 3.005605 5.364309 6.863878 10.068769 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497859 4.145838 4.284178 12.848208 2.570581 17 C 5.438703 3.601349 4.426022 12.079370 2.544257 18 C 1.375514 5.975816 7.781669 6.859524 4.378011 19 C 6.829328 5.037403 4.732710 14.137638 3.860945 20 C 6.781088 4.587534 4.861344 13.430081 3.839362 21 C 6.052677 2.199257 1.323277 12.328183 3.505694 22 C 2.314428 6.419237 7.934498 7.769518 4.751328 23 C 7.358995 5.198166 4.985511 14.378781 4.327197 24 C 2.448084 6.695883 8.660646 5.392016 5.477356 25 C 6.424155 1.323671 1.353376 11.803739 4.038715 26 C 3.733688 7.899838 9.784694 4.832199 6.776216 27 C 2.825932 6.470937 8.604475 4.833608 5.517074 28 C 4.868774 8.756381 10.723457 3.509510 7.868777 29 C 4.210017 7.487073 9.654381 3.510850 6.809643 30 C 5.062120 8.574687 10.666656 2.592255 7.886290 31 C 6.456903 9.706540 11.815757 1.163311 9.201875 32 H 3.327791 4.926740 5.930224 10.928881 2.141693 33 H 2.981156 2.715322 4.210339 9.383407 2.164176 34 H 4.002637 3.298404 3.918115 11.014933 2.202748 35 H 2.761475 5.289201 7.048897 9.264318 2.816822 36 H 4.038817 5.458141 6.746717 11.018185 2.762002 37 H 3.255471 6.374545 7.828773 10.143770 3.496915 38 H 3.746632 1.949967 4.038506 9.594260 1.929475 39 H 5.195728 3.510850 4.766108 11.352466 2.706507 40 H 7.573879 5.859363 5.256441 14.995523 4.724819 41 H 7.517620 5.180962 5.470726 13.819468 4.711035 42 H 6.387453 3.226964 2.153227 12.939550 3.905157 43 H 3.358048 7.254070 8.673421 7.739882 5.764675 44 H 7.138448 2.102534 2.148978 11.992744 4.873242 45 H 4.092717 8.327717 10.063919 5.636372 7.079758 46 H 2.448804 5.698062 7.885851 5.655603 4.721150 47 H 5.836098 9.720623 11.629303 3.489109 8.855956 48 H 4.844099 7.609731 9.827091 3.491539 7.132171 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839799 4.484745 17 C 3.555465 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389100 5.857279 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862384 5.826288 20 C 4.735357 4.796125 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394753 22 C 3.912906 4.494807 6.150531 4.781163 2.437364 23 C 5.072288 5.065909 2.795582 5.187933 6.518952 24 C 4.922753 5.507445 6.977040 5.317689 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663839 8.283708 6.581567 4.721973 27 C 5.196141 5.734034 6.961836 5.365187 4.112857 28 C 7.342176 7.786706 9.376389 7.653921 5.969577 29 C 6.557538 7.004489 8.226424 6.631603 5.498444 30 C 7.519140 7.938156 9.354427 7.678772 6.297105 31 C 8.892409 9.259606 10.647784 8.982205 7.707600 32 H 1.095045 2.810660 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614592 34 H 2.743412 1.088863 2.863994 4.219256 3.064688 35 H 2.162488 4.181092 3.527929 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706049 3.780897 3.728757 39 H 3.736786 3.884626 2.130158 3.600132 4.902579 40 H 5.164535 5.049693 3.426873 5.650907 6.477138 41 H 5.617361 5.709758 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558673 43 H 4.949956 5.355749 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979193 45 H 6.339404 6.856958 8.567334 6.880968 4.849531 46 H 4.539970 5.114514 6.099375 4.615071 3.703739 47 H 8.284568 8.701643 10.369798 8.625907 6.868583 48 H 7.022303 7.428833 8.464752 6.967707 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749456 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096971 6.825569 4.137982 4.716576 22 C 6.641978 7.240441 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873823 7.706663 1.467802 9.226063 9.082676 25 C 4.591985 4.089785 7.271861 5.188732 4.737236 26 C 9.100434 9.074029 2.508461 10.467578 10.446775 27 C 8.042930 7.454783 2.477650 9.341641 8.830639 28 C 10.285213 10.053369 3.777619 11.642494 11.436584 29 C 9.358348 8.612877 3.757656 10.637007 9.974715 30 C 10.404403 9.850944 4.267310 11.723174 11.226546 31 C 11.743566 11.059593 5.696226 13.045583 12.422515 32 H 2.754755 3.846878 4.315884 3.985662 4.819146 33 H 4.122965 4.469652 3.596019 5.447349 5.720115 34 H 2.911699 4.166775 4.690812 4.193667 5.162765 35 H 4.562696 3.810180 4.071620 5.585350 4.972103 36 H 3.379821 2.976936 5.339479 4.165379 3.831246 37 H 4.564295 4.609382 4.327019 5.531769 5.566470 38 H 3.982919 2.873765 4.853448 5.031553 4.185706 39 H 3.354199 1.084388 6.521954 3.870217 2.150116 40 H 2.154430 3.869676 8.645600 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333536 4.594439 7.091798 3.969005 5.093688 43 H 7.559925 8.276311 2.219058 8.913460 9.544026 44 H 5.473020 4.615205 7.990426 5.948510 5.148997 45 H 9.241398 9.482838 2.741000 10.613372 10.831665 46 H 7.261859 6.480071 2.663699 8.514850 7.844603 47 H 11.227890 11.091450 4.656133 12.594749 12.473851 48 H 9.684564 8.681315 4.627465 10.905069 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839982 2.537071 9.741535 0.000000 25 C 2.088525 7.646134 5.229482 7.986517 0.000000 26 C 8.939401 3.032442 11.055537 1.403270 9.159108 27 C 7.953815 3.767316 9.664055 1.403350 7.744068 28 C 9.981800 4.413835 12.143820 2.424843 9.988938 29 C 9.106436 4.950758 10.886210 2.425339 8.704247 30 C 10.060146 5.213950 12.070571 2.799763 9.784975 31 C 11.293127 6.619202 13.329903 4.228706 10.867706 32 H 4.795488 4.234895 4.849377 5.688826 5.923086 33 H 3.249923 3.770150 6.103264 4.606541 3.888858 34 H 2.647203 4.478352 5.146707 5.954906 4.132123 35 H 6.301331 4.867799 5.729044 4.859763 6.449889 36 H 5.962634 5.803598 4.329448 6.373685 6.413096 37 H 6.875155 4.699961 5.951095 5.374567 7.496041 38 H 3.674279 5.579252 5.081115 5.526005 3.134632 39 H 4.565075 7.204160 3.375933 7.306898 4.120055 40 H 4.623816 8.522394 2.163736 9.958533 5.918730 41 H 5.530770 9.387013 2.146142 9.745126 5.218661 42 H 1.080783 6.907162 4.801262 8.224964 3.148450 43 H 7.572778 1.081137 9.801651 2.946189 8.439567 44 H 3.133656 8.477947 5.777591 8.568411 1.081138 45 H 9.124884 2.741991 11.319682 2.164045 9.569429 46 H 7.291781 4.025871 8.741357 2.147403 6.972300 47 H 10.867604 5.080312 13.144908 3.409922 10.934146 48 H 9.404342 5.892110 11.020776 3.410621 8.771590 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076828 7.509693 8.385239 33 H 5.713144 4.874020 6.801792 6.111537 6.975792 34 H 7.000944 6.394961 8.217647 7.706354 8.531635 35 H 6.181469 4.657349 7.119069 5.837617 6.974672 36 H 7.658883 6.337285 8.712391 7.570747 8.677050 37 H 6.512630 5.579528 7.609809 6.823979 7.748768 38 H 6.866773 5.143713 7.709735 6.217163 7.430238 39 H 8.701439 6.875655 9.571650 7.939876 9.236347 40 H 11.143487 10.181256 12.367787 11.504591 12.536640 41 H 11.132116 9.361618 12.046495 10.424089 11.727616 42 H 9.259557 8.500325 10.384435 9.711337 10.592606 43 H 2.930686 4.310052 4.262440 5.311575 5.294262 44 H 9.743549 8.175433 10.464905 9.016588 10.134612 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289200 3.308205 0.000000 34 H 9.893615 2.581752 1.778910 0.000000 35 H 8.214409 3.061767 4.276265 4.721825 0.000000 36 H 9.952014 2.503468 4.739551 4.525263 1.775950 37 H 9.055397 2.485877 4.903290 4.856035 1.774447 38 H 8.593759 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297633 4.507112 4.625215 3.482584 40 H 13.885988 4.520494 6.126591 4.666469 6.468025 41 H 12.858017 5.795960 6.572171 6.167060 5.527146 42 H 11.873731 4.722311 3.645271 2.546039 6.707203 43 H 6.628723 5.174051 4.587245 5.244095 5.930403 44 H 11.122565 6.856451 4.778224 5.183673 7.046409 45 H 4.583721 6.844852 5.933902 7.029173 6.640090 46 H 4.599549 5.557029 4.369471 5.879695 3.815383 47 H 2.672353 8.959030 7.700920 9.066300 8.134729 48 H 2.673254 8.037759 6.593827 8.230531 6.064140 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111692 4.656196 2.404073 0.000000 40 H 4.982634 6.195483 6.007735 4.953965 0.000000 41 H 4.493344 6.263691 4.740443 2.502964 4.302240 42 H 6.196788 7.013695 4.498563 5.231608 4.217646 43 H 6.850058 5.677422 6.556464 8.259277 9.366139 44 H 7.088531 8.242253 3.653994 4.478602 6.709398 45 H 7.967777 6.712132 7.406415 9.221613 11.201794 46 H 5.509718 4.980398 4.217265 5.846298 9.405233 47 H 9.697580 8.517967 8.747399 10.634812 13.283761 48 H 7.818285 7.244989 6.297545 7.902994 11.829247 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429834 7.571169 0.000000 44 H 5.425298 4.165325 9.273953 0.000000 45 H 11.588880 9.324077 2.286481 10.236194 0.000000 46 H 8.331312 7.901360 4.774294 7.375337 4.297798 47 H 13.104163 11.225604 4.721099 11.419161 2.461024 48 H 10.349518 10.099080 6.331084 8.962889 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2640675904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2097629467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2446 945. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000784 -0.000001304 -0.000001044 2 9 0.000000545 -0.000000762 0.000000692 3 9 -0.000000455 0.000000917 0.000001790 4 8 -0.000000367 0.000000605 0.000000408 5 7 0.000000359 -0.000000295 0.000001586 6 7 0.000000035 -0.000000192 -0.000000971 7 7 -0.000000073 0.000000218 0.000001959 8 7 0.000000259 -0.000000157 0.000002900 9 7 -0.000000501 0.000000564 -0.000002237 10 6 -0.000000015 0.000000098 0.000000386 11 6 0.000000084 -0.000000145 -0.000000460 12 6 0.000000374 -0.000000487 0.000000849 13 6 -0.000000124 0.000000308 0.000000758 14 6 -0.000000349 0.000000450 -0.000000949 15 6 0.000000215 -0.000000475 -0.000000813 16 6 0.000000114 -0.000000121 0.000000881 17 6 -0.000000568 0.000000954 0.000000973 18 6 0.000000380 -0.000000607 -0.000001284 19 6 0.000000013 0.000000069 0.000001202 20 6 -0.000000684 0.000001163 0.000001351 21 6 0.000000511 -0.000000572 0.000002245 22 6 0.000000730 -0.000001254 -0.000001353 23 6 -0.000000383 0.000000715 0.000001453 24 6 0.000000160 -0.000000374 -0.000001506 25 6 0.000000083 0.000000215 0.000002621 26 6 0.000000334 -0.000000767 -0.000001941 27 6 -0.000000237 0.000000252 -0.000001235 28 6 0.000000208 -0.000000539 -0.000002092 29 6 -0.000000450 0.000000513 -0.000001475 30 6 -0.000000198 0.000000112 -0.000001882 31 6 -0.000000373 0.000000354 -0.000002067 32 1 0.000000283 -0.000000481 -0.000000466 33 1 0.000000406 -0.000000584 0.000000635 34 1 0.000000653 -0.000000926 0.000000764 35 1 -0.000000581 0.000000789 -0.000000973 36 1 -0.000000497 0.000000689 -0.000000710 37 1 -0.000000283 0.000000278 -0.000001550 38 1 -0.000000363 0.000000632 0.000000920 39 1 -0.000000785 0.000001291 0.000000901 40 1 0.000000271 -0.000000278 0.000001314 41 1 -0.000000985 0.000001669 0.000001529 42 1 0.000000767 -0.000000986 0.000002189 43 1 0.000000999 -0.000001684 -0.000001539 44 1 -0.000000238 0.000000658 0.000003031 45 1 0.000000697 -0.000001269 -0.000002104 46 1 -0.000000425 0.000000575 -0.000000963 47 1 0.000000395 -0.000000842 -0.000002432 48 1 -0.000000729 0.000001011 -0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003031 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000016 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 16 17 18 72 DE= -3.32D-11 DEPred=-2.45D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00130 0.00265 0.00349 0.00384 0.00574 Eigenvalues --- 0.00745 0.01006 0.01222 0.01423 0.01517 Eigenvalues --- 0.01810 0.01898 0.01907 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02145 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02243 0.02244 0.02258 0.02272 0.02356 Eigenvalues --- 0.02452 0.02512 0.02512 0.02803 0.04025 Eigenvalues --- 0.04870 0.05126 0.05258 0.05598 0.05663 Eigenvalues --- 0.05691 0.05793 0.06301 0.06618 0.06914 Eigenvalues --- 0.07881 0.08106 0.08400 0.09170 0.12666 Eigenvalues --- 0.14205 0.15085 0.15627 0.15952 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16016 Eigenvalues --- 0.16078 0.16098 0.16314 0.16472 0.17142 Eigenvalues --- 0.17399 0.19826 0.20738 0.21756 0.22138 Eigenvalues --- 0.22623 0.22734 0.23215 0.23877 0.24025 Eigenvalues --- 0.24531 0.24718 0.24917 0.24979 0.25025 Eigenvalues --- 0.25257 0.25700 0.25872 0.26504 0.27351 Eigenvalues --- 0.28278 0.28849 0.29963 0.31457 0.32091 Eigenvalues --- 0.32739 0.33708 0.34229 0.34398 0.34446 Eigenvalues --- 0.34459 0.34611 0.34880 0.35250 0.35342 Eigenvalues --- 0.35369 0.35401 0.35466 0.35525 0.35559 Eigenvalues --- 0.35878 0.35913 0.35969 0.36083 0.36610 Eigenvalues --- 0.37176 0.41221 0.42004 0.42342 0.42806 Eigenvalues --- 0.44109 0.44759 0.45168 0.45447 0.45971 Eigenvalues --- 0.46510 0.46548 0.47149 0.47490 0.47705 Eigenvalues --- 0.48927 0.49344 0.49675 0.49943 0.52407 Eigenvalues --- 0.52878 0.53843 0.55250 0.57075 0.60728 Eigenvalues --- 0.63713 0.66499 1.26553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.42982437D-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: 0.76916 0.23084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 -0.00000 0.00000 3.23756 R3 2.55943 0.00000 -0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 0.00000 -0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 -0.00000 0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 -0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94169 0.00000 0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 -0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 -0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 -0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 -0.00000 0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 -0.00000 0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 -0.00000 0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 -0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 0.00000 2.04305 R40 2.65180 -0.00000 -0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 -0.00000 0.00000 -0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 0.00000 -0.00000 0.00000 2.05000 R47 2.65148 0.00000 -0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 -0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 -0.00000 -0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 0.00000 -0.00000 0.00000 -0.00000 1.95624 A7 1.79048 0.00000 -0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 -0.00000 0.00000 -0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 0.00000 -0.00000 0.00000 -0.00000 1.93644 A12 1.92261 0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 -0.00000 0.00000 0.00000 1.94028 A16 1.94539 0.00000 -0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 0.00000 -0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 0.00000 0.00000 -0.00000 0.00000 1.90862 A20 1.88415 -0.00000 -0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 -0.00000 0.00000 0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90713 -0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 -0.00000 0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 -0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 -0.00000 0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 -0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 -0.00000 0.00000 0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 -0.00000 0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12139 0.00000 -0.00000 0.00000 0.00000 2.12139 A38 2.17810 0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 0.00000 0.00000 -0.00000 0.00000 2.08186 A40 2.04571 0.00000 -0.00000 0.00000 -0.00000 2.04571 A41 2.15559 -0.00000 -0.00000 0.00000 0.00000 2.15559 A42 2.13202 -0.00000 -0.00000 0.00000 -0.00000 2.13202 A43 2.05654 0.00000 -0.00000 0.00000 -0.00000 2.05654 A44 2.09461 0.00000 0.00000 -0.00000 0.00000 2.09461 A45 2.00189 -0.00000 0.00000 -0.00000 0.00000 2.00189 A46 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A47 2.20737 0.00000 -0.00000 0.00000 -0.00000 2.20737 A48 2.04880 0.00000 -0.00000 0.00000 -0.00000 2.04880 A49 2.11173 -0.00000 -0.00000 0.00000 -0.00000 2.11173 A50 2.12265 0.00000 0.00000 -0.00000 0.00000 2.12265 A51 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A53 2.09364 0.00000 -0.00000 0.00000 -0.00000 2.09364 A54 1.92734 -0.00000 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3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 -0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 -0.00000 -0.00000 -0.00000 -3.14024 D119 3.13365 -0.00000 -0.00000 -0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 -0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 -0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 -0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 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 0.000005 0.000004 NO Predicted change in Energy=-1.819445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648160 2.625176 2 9 0 -3.559698 -0.992431 1.760088 3 9 0 -6.957355 -0.900080 -1.465847 4 8 0 -0.770165 0.263999 -1.213830 5 7 0 -2.124559 1.985148 0.756968 6 7 0 1.552756 -1.074004 0.258685 7 7 0 -1.844977 2.693611 -0.358461 8 7 0 -3.712061 3.486061 0.628948 9 7 0 8.602597 0.953130 -1.736089 10 6 0 -1.495268 -0.220710 -0.108242 11 6 0 -0.875457 -1.589147 0.299736 12 6 0 -1.368589 0.791864 1.058045 13 6 0 -2.971495 -0.418792 -0.465681 14 6 0 -0.802949 -2.541043 -0.895487 15 6 0 0.485724 -1.415523 0.911822 16 6 0 -3.933510 -0.789589 0.474202 17 6 0 -3.419594 -0.220218 -1.772638 18 6 0 2.651073 -0.970527 1.080287 19 6 0 -5.275006 -0.957517 0.170309 20 6 0 -4.755523 -0.378299 -2.129778 21 6 0 -3.245031 2.459665 1.321375 22 6 0 2.405818 -1.244605 2.403390 23 6 0 -5.663421 -0.744454 -1.145947 24 6 0 3.937306 -0.573021 0.495447 25 6 0 -2.825490 3.582296 -0.389069 26 6 0 5.135060 -0.651161 1.222389 27 6 0 3.973704 -0.098937 -0.824898 28 6 0 6.336397 -0.258329 0.654175 29 6 0 5.169960 0.295085 -1.404348 30 6 0 6.359050 0.218717 -0.665145 31 6 0 7.595662 0.623372 -1.255847 32 1 0 -1.536791 -2.013755 1.062278 33 1 0 -0.316020 1.058769 1.178600 34 1 0 -1.745618 0.384606 1.994855 35 1 0 -0.130032 -2.139136 -1.654287 36 1 0 -1.793304 -2.675583 -1.338458 37 1 0 -0.428774 -3.517757 -0.577802 38 1 0 -0.977622 1.215326 -1.288376 39 1 0 -2.687366 0.059915 -2.521814 40 1 0 -5.989043 -1.241743 0.934540 41 1 0 -5.094193 -0.222225 -3.148241 42 1 0 -3.669184 2.037173 2.221201 43 1 0 3.088556 -1.220878 3.241341 44 1 0 -2.892454 4.325225 -1.171651 45 1 0 5.134689 -1.033673 2.238193 46 1 0 3.046442 -0.042764 -1.385120 47 1 0 7.259817 -0.322955 1.220671 48 1 0 5.191918 0.663879 -2.424889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552179 4.266650 6.300787 0.000000 5 N 4.998654 3.454251 6.051559 2.946317 0.000000 6 N 2.562297 5.328982 8.684829 3.058515 4.809297 7 N 5.875045 4.584258 6.346442 2.791038 1.350654 8 N 7.092623 4.621643 5.844514 4.736272 2.188445 9 N 9.346787 12.803510 15.672253 9.412562 11.061296 10 C 3.817810 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594700 2.911620 6.361369 2.407939 1.444322 13 C 4.995609 2.372571 4.137517 2.423177 2.826853 14 C 3.952396 4.129157 6.394903 2.823238 4.996365 15 C 1.750012 4.154997 7.830608 2.986043 4.289770 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229942 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247903 9.940305 4.300221 5.625586 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880417 3.494060 5.730432 4.168115 1.341335 22 C 1.713245 6.005398 10.136996 5.044505 5.802269 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614478 11.074623 5.077648 6.584742 25 C 7.019094 5.107452 6.190594 3.989448 2.087004 26 C 4.705459 8.718050 12.390120 6.453244 7.737494 27 C 4.965802 8.014526 10.979103 4.773602 6.635851 28 C 6.079603 9.984720 13.477024 7.366511 8.753944 29 C 6.284878 9.374342 12.186221 5.943260 7.793434 30 C 6.760910 10.282519 13.387288 7.150441 8.781476 31 C 8.185866 11.668278 14.634046 8.373647 10.019409 32 H 2.798472 2.371116 6.083930 3.310067 4.053383 33 H 3.250916 3.881623 7.411986 2.561568 2.075275 34 H 3.284147 2.289592 6.386633 3.355848 2.058567 35 H 4.397640 4.973479 6.941406 2.525634 5.177066 36 H 4.823173 3.943873 5.462240 3.115042 5.120835 37 H 3.893230 4.652492 7.089656 3.850033 5.910944 38 H 5.149715 4.564475 6.345364 0.976535 2.468100 39 H 6.423641 4.494784 4.502162 2.329836 3.843655 40 H 6.965189 2.577868 2.610789 5.841185 5.037717 41 H 8.341817 5.199959 2.600252 4.761888 5.379765 42 H 5.772672 3.066450 5.747508 4.831966 2.128979 43 H 2.450476 6.815099 11.098688 6.078087 6.605096 44 H 7.962766 6.108827 6.626748 4.582516 3.128129 45 H 4.438876 8.707620 12.647343 6.961876 8.000250 46 H 4.889545 7.378027 10.040790 3.832745 5.953169 47 H 6.784793 10.853620 14.480278 8.411416 9.675168 48 H 7.108407 9.841147 12.287008 6.096966 8.087076 6 7 8 9 10 6 N 0.000000 7 N 5.110810 0.000000 8 N 6.974925 2.255872 0.000000 9 N 7.601885 10.680774 12.792965 0.000000 10 C 3.186408 2.945874 4.381527 10.295371 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557344 2.418693 3.596482 10.356531 1.549703 13 C 4.628484 3.311735 4.122443 11.724151 1.531746 14 C 3.005605 5.364309 6.863878 10.068771 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497859 4.145839 4.284177 12.848207 2.570581 17 C 5.438703 3.601349 4.426021 12.079369 2.544257 18 C 1.375514 5.975815 7.781669 6.859523 4.378011 19 C 6.829328 5.037404 4.732710 14.137638 3.860945 20 C 6.781087 4.587534 4.861343 13.430081 3.839362 21 C 6.052676 2.199257 1.323277 12.328180 3.505694 22 C 2.314428 6.419238 7.934500 7.769517 4.751329 23 C 7.358994 5.198166 4.985511 14.378780 4.327197 24 C 2.448084 6.695882 8.660646 5.392016 5.477355 25 C 6.424154 1.323671 1.353376 11.803735 4.038715 26 C 3.733688 7.899842 9.784699 4.832199 6.776217 27 C 2.825933 6.470930 8.604467 4.833608 5.517072 28 C 4.868773 8.756384 10.723460 3.509510 7.868778 29 C 4.210018 7.487065 9.654373 3.510850 6.809641 30 C 5.062120 8.574685 10.666654 2.592254 7.886289 31 C 6.456903 9.706536 11.815754 1.163311 9.201874 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981155 2.715322 4.210340 9.383405 2.164176 34 H 4.002637 3.298404 3.918115 11.014932 2.202748 35 H 2.761475 5.289201 7.048897 9.264319 2.816822 36 H 4.038817 5.458141 6.746716 11.018186 2.762002 37 H 3.255472 6.374545 7.828773 10.143772 3.496915 38 H 3.746631 1.949967 4.038505 9.594259 1.929475 39 H 5.195728 3.510850 4.766108 11.352465 2.706507 40 H 7.573879 5.859363 5.256441 14.995522 4.724819 41 H 7.517619 5.180963 5.470725 13.819467 4.711035 42 H 6.387452 3.226964 2.153227 12.939548 3.905157 43 H 3.358048 7.254071 8.673423 7.739881 5.764676 44 H 7.138447 2.102534 2.148978 11.992740 4.873242 45 H 4.092716 8.327724 10.063928 5.636372 7.079760 46 H 2.448806 5.698049 7.885838 5.655602 4.721146 47 H 5.836098 9.720628 11.629310 3.489109 8.855958 48 H 4.844100 7.609719 9.827078 3.491539 7.132167 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839799 4.484745 17 C 3.555465 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389101 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862384 5.826288 20 C 4.735357 4.796125 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399105 5.990436 5.394753 22 C 3.912906 4.494809 6.150531 4.781163 2.437364 23 C 5.072288 5.065909 2.795582 5.187933 6.518952 24 C 4.922753 5.507445 6.977040 5.317689 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663842 8.283708 6.581565 4.721973 27 C 5.196142 5.734029 6.961834 5.365191 4.112858 28 C 7.342175 7.786708 9.376389 7.653919 5.969577 29 C 6.557538 7.004484 8.226422 6.631606 5.498445 30 C 7.519140 7.938154 9.354426 7.678773 6.297105 31 C 8.892409 9.259605 10.647783 8.982206 7.707600 32 H 1.095045 2.810660 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614592 34 H 2.743412 1.088863 2.863994 4.219256 3.064688 35 H 2.162488 4.181092 3.527929 1.090928 2.736364 36 H 2.169439 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706049 3.780897 3.728757 39 H 3.736786 3.884626 2.130158 3.600132 4.902579 40 H 5.164535 5.049693 3.426873 5.650907 6.477139 41 H 5.617361 5.709758 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706463 6.236113 5.558673 43 H 4.949956 5.355750 7.149097 5.830951 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979193 45 H 6.339402 6.856964 8.567336 6.880963 4.849530 46 H 4.539971 5.114505 6.099372 4.615078 3.703740 47 H 8.284567 8.701647 10.369799 8.625904 6.868583 48 H 7.022304 7.428826 8.464750 6.967713 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749455 0.000000 19 C 1.385699 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427734 4.096970 6.825569 4.137982 4.716575 22 C 6.641979 7.240442 1.373270 8.004007 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873823 7.706663 1.467802 9.226063 9.082675 25 C 4.591985 4.089785 7.271861 5.188732 4.737236 26 C 9.100435 9.074029 2.508461 10.467579 10.446775 27 C 8.042928 7.454782 2.477650 9.341640 8.830637 28 C 10.285213 10.053369 3.777619 11.642494 11.436585 29 C 9.358346 8.612875 3.757656 10.637005 9.974714 30 C 10.404403 9.850944 4.267309 11.723173 11.226545 31 C 11.743565 11.059592 5.696226 13.045583 12.422515 32 H 2.754755 3.846878 4.315884 3.985662 4.819146 33 H 4.122965 4.469652 3.596019 5.447349 5.720115 34 H 2.911699 4.166774 4.690812 4.193667 5.162765 35 H 4.562696 3.810180 4.071620 5.585350 4.972103 36 H 3.379821 2.976936 5.339479 4.165379 3.831246 37 H 4.564295 4.609382 4.327019 5.531769 5.566470 38 H 3.982919 2.873765 4.853448 5.031553 4.185706 39 H 3.354199 1.084388 6.521954 3.870217 2.150116 40 H 2.154430 3.869676 8.645601 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333535 4.594437 7.091798 3.969004 5.093687 43 H 7.559926 8.276311 2.219058 8.913460 9.544026 44 H 5.473020 4.615205 7.990426 5.948510 5.148997 45 H 9.241400 9.482839 2.741000 10.613374 10.831666 46 H 7.261857 6.480069 2.663699 8.514848 7.844601 47 H 11.227891 11.091451 4.656133 12.594750 12.473852 48 H 9.684562 8.681313 4.627465 10.905067 10.006239 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839981 2.537071 9.741535 0.000000 25 C 2.088525 7.646136 5.229482 7.986516 0.000000 26 C 8.939405 3.032442 11.055537 1.403270 9.159112 27 C 7.953808 3.767316 9.664054 1.403350 7.744060 28 C 9.981804 4.413836 12.143820 2.424843 9.988941 29 C 9.106429 4.950758 10.886209 2.425339 8.704239 30 C 10.060144 5.213950 12.070571 2.799763 9.784972 31 C 11.293125 6.619202 13.329902 4.228706 10.867702 32 H 4.795488 4.234895 4.849377 5.688826 5.923086 33 H 3.249923 3.770152 6.103264 4.606540 3.888858 34 H 2.647203 4.478353 5.146706 5.954906 4.132124 35 H 6.301330 4.867798 5.729044 4.859764 6.449889 36 H 5.962634 5.803598 4.329448 6.373685 6.413096 37 H 6.875155 4.699961 5.951094 5.374568 7.496041 38 H 3.674279 5.579253 5.081115 5.526005 3.134632 39 H 4.565074 7.204161 3.375933 7.306897 4.120055 40 H 4.623815 8.522395 2.163736 9.958533 5.918730 41 H 5.530769 9.387013 2.146142 9.745126 5.218661 42 H 1.080783 6.907163 4.801261 8.224964 3.148450 43 H 7.572780 1.081137 9.801652 2.946189 8.439568 44 H 3.133656 8.477948 5.777591 8.568410 1.081138 45 H 9.124893 2.741992 11.319683 2.164045 9.569438 46 H 7.291770 4.025870 8.741355 2.147403 6.972286 47 H 10.867610 5.080312 13.144908 3.409922 10.934152 48 H 9.404331 5.892109 11.020775 3.410621 8.771577 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131355 8.076828 7.509694 8.385239 33 H 5.713147 4.874014 6.801795 6.111531 6.975790 34 H 7.000947 6.394956 8.217649 7.706350 8.531634 35 H 6.181466 4.657354 7.119067 5.837621 6.974672 36 H 7.658881 6.337289 8.712390 7.570750 8.677050 37 H 6.512627 5.579534 7.609807 6.823985 7.748769 38 H 6.866775 5.143708 7.709737 6.217159 7.430237 39 H 8.701439 6.875654 9.571650 7.939875 9.236346 40 H 11.143487 10.181255 12.367787 11.504590 12.536640 41 H 11.132116 9.361617 12.046495 10.424088 11.727616 42 H 9.259562 8.500319 10.384438 9.711331 10.592604 43 H 2.930686 4.310051 4.262440 5.311574 5.294261 44 H 9.743553 8.175425 10.464908 9.016579 10.134609 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289198 3.308205 0.000000 34 H 9.893613 2.581752 1.778910 0.000000 35 H 8.214410 3.061767 4.276265 4.721825 0.000000 36 H 9.952015 2.503468 4.739551 4.525263 1.775950 37 H 9.055399 2.485877 4.903290 4.856035 1.774447 38 H 8.593758 4.033015 2.558945 3.472682 3.479184 39 H 10.375973 4.297633 4.507112 4.625215 3.482584 40 H 13.885987 4.520494 6.126591 4.666469 6.468025 41 H 12.858017 5.795960 6.572171 6.167060 5.527146 42 H 11.873729 4.722311 3.645271 2.546039 6.707202 43 H 6.628722 5.174051 4.587247 5.244097 5.930403 44 H 11.122562 6.856451 4.778224 5.183673 7.046409 45 H 4.583721 6.844851 5.933909 7.029179 6.640085 46 H 4.599548 5.557031 4.369461 5.879687 3.815391 47 H 2.672352 8.959029 7.700924 9.066304 8.134726 48 H 2.673253 8.037760 6.593819 8.230525 6.064146 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111692 4.656196 2.404073 0.000000 40 H 4.982634 6.195483 6.007735 4.953965 0.000000 41 H 4.493344 6.263691 4.740443 2.502964 4.302240 42 H 6.196787 7.013695 4.498563 5.231607 4.217645 43 H 6.850057 5.677421 6.556465 8.259278 9.366140 44 H 7.088530 8.242253 3.653994 4.478601 6.709399 45 H 7.967772 6.712125 7.406419 9.221613 11.201795 46 H 5.509724 4.980408 4.217256 5.846296 9.405231 47 H 9.697577 8.517963 8.747402 10.634813 13.283762 48 H 7.818291 7.244997 6.297538 7.902992 11.829245 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429834 7.571172 0.000000 44 H 5.425298 4.165325 9.273955 0.000000 45 H 11.588880 9.324085 2.286484 10.236203 0.000000 46 H 8.331311 7.901350 4.774292 7.375323 4.297798 47 H 13.104163 11.225611 4.721100 11.419168 2.461024 48 H 10.349516 10.099070 6.331082 8.962875 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641093735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098047254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3180 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2874 1201. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 2 cycles NFock= 2 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 0.000000747 -0.000001311 -0.000001134 2 9 0.000000552 -0.000000761 0.000000686 3 9 -0.000000425 0.000000918 0.000001800 4 8 -0.000000402 0.000000632 0.000000410 5 7 0.000000553 -0.000000224 0.000001290 6 7 -0.000000058 -0.000000225 -0.000000937 7 7 -0.000000235 0.000000202 0.000002146 8 7 0.000000130 0.000000050 0.000002811 9 7 -0.000000425 0.000000582 -0.000002273 10 6 0.000000032 0.000000099 0.000000428 11 6 0.000000170 -0.000000119 -0.000000391 12 6 0.000000347 -0.000000439 0.000000879 13 6 -0.000000070 0.000000310 0.000000747 14 6 -0.000000341 0.000000444 -0.000000939 15 6 0.000000150 -0.000000493 -0.000000802 16 6 0.000000100 -0.000000148 0.000000947 17 6 -0.000000613 0.000000962 0.000000913 18 6 0.000000537 -0.000000581 -0.000001273 19 6 -0.000000028 0.000000067 0.000001163 20 6 -0.000000713 0.000001153 0.000001378 21 6 0.000000570 -0.000000713 0.000002345 22 6 0.000000729 -0.000001242 -0.000001373 23 6 -0.000000377 0.000000727 0.000001421 24 6 0.000000101 -0.000000372 -0.000001552 25 6 0.000000267 0.000000066 0.000002590 26 6 0.000000323 -0.000000749 -0.000001940 27 6 -0.000000213 0.000000235 -0.000001224 28 6 0.000000233 -0.000000487 -0.000002160 29 6 -0.000000405 0.000000476 -0.000001436 30 6 -0.000000108 0.000000140 -0.000001929 31 6 -0.000000592 0.000000287 -0.000001961 32 1 0.000000284 -0.000000473 -0.000000491 33 1 0.000000358 -0.000000590 0.000000634 34 1 0.000000652 -0.000000926 0.000000759 35 1 -0.000000584 0.000000786 -0.000000979 36 1 -0.000000507 0.000000684 -0.000000720 37 1 -0.000000286 0.000000283 -0.000001560 38 1 -0.000000348 0.000000621 0.000000911 39 1 -0.000000779 0.000001294 0.000000904 40 1 0.000000277 -0.000000281 0.000001319 41 1 -0.000000976 0.000001671 0.000001542 42 1 0.000000707 -0.000001014 0.000002275 43 1 0.000001020 -0.000001678 -0.000001515 44 1 -0.000000261 0.000000670 0.000003041 45 1 0.000000690 -0.000001248 -0.000002072 46 1 -0.000000416 0.000000553 -0.000000971 47 1 0.000000369 -0.000000821 -0.000002417 48 1 -0.000000737 0.000000980 -0.000001287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000001025 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 0.000000043 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 16 17 18 73 DE= 1.36D-11 DEPred=-1.82D-12 R=-7.50D+00 Trust test=-7.50D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00099 0.00256 0.00355 0.00411 0.00584 Eigenvalues --- 0.00741 0.01017 0.01303 0.01431 0.01517 Eigenvalues --- 0.01814 0.01897 0.01920 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02142 0.02166 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02215 0.02222 Eigenvalues --- 0.02243 0.02244 0.02258 0.02272 0.02375 Eigenvalues --- 0.02462 0.02504 0.02514 0.02807 0.04026 Eigenvalues --- 0.04871 0.05110 0.05259 0.05616 0.05663 Eigenvalues --- 0.05690 0.05804 0.06333 0.06645 0.06917 Eigenvalues --- 0.07891 0.08141 0.08437 0.09175 0.12699 Eigenvalues --- 0.14409 0.15195 0.15640 0.15959 0.15995 Eigenvalues --- 0.16000 0.16005 0.16005 0.16010 0.16016 Eigenvalues --- 0.16074 0.16095 0.16325 0.16479 0.17154 Eigenvalues --- 0.17451 0.19822 0.20702 0.21913 0.22149 Eigenvalues --- 0.22669 0.22753 0.23196 0.23916 0.24025 Eigenvalues --- 0.24542 0.24698 0.24916 0.24981 0.25043 Eigenvalues --- 0.25245 0.25708 0.25875 0.26524 0.27357 Eigenvalues --- 0.28289 0.28898 0.29963 0.31472 0.32100 Eigenvalues --- 0.32752 0.33778 0.34217 0.34386 0.34451 Eigenvalues --- 0.34468 0.34608 0.34874 0.35262 0.35341 Eigenvalues --- 0.35370 0.35412 0.35468 0.35524 0.35560 Eigenvalues --- 0.35898 0.35940 0.35993 0.36093 0.36596 Eigenvalues --- 0.37132 0.41175 0.41955 0.42330 0.42821 Eigenvalues --- 0.44143 0.44786 0.45227 0.45495 0.46098 Eigenvalues --- 0.46520 0.46686 0.47197 0.47504 0.47727 Eigenvalues --- 0.48975 0.49381 0.49719 0.49927 0.52426 Eigenvalues --- 0.52746 0.53873 0.55243 0.57052 0.60798 Eigenvalues --- 0.63832 0.66527 1.26472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.17082107D-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: 0.37830 0.62170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 -0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 -0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 -0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 -0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 -0.00000 0.00000 0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 -0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 -0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 -0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 -0.00000 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0.00000 -0.00250 D79 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D80 -3.13599 -0.00000 0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D82 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D83 3.13560 0.00000 0.00000 -0.00000 0.00000 3.13560 D84 -0.00642 0.00000 -0.00000 -0.00000 -0.00000 -0.00642 D85 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D86 -3.12562 0.00000 -0.00000 0.00000 -0.00000 -3.12562 D87 3.12968 0.00000 0.00000 -0.00000 0.00000 3.12968 D88 0.00076 -0.00000 -0.00000 -0.00000 -0.00000 0.00076 D89 -2.96256 -0.00000 -0.00000 -0.00000 -0.00000 -2.96257 D90 0.18145 -0.00000 -0.00000 -0.00000 -0.00000 0.18144 D91 0.19480 -0.00000 -0.00000 -0.00000 -0.00001 0.19480 D92 -2.94437 -0.00000 -0.00000 -0.00000 -0.00000 -2.94438 D93 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D94 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D95 -0.00202 0.00000 -0.00000 0.00000 0.00000 -0.00202 D96 3.13980 0.00000 0.00000 -0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 0.00000 -0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 -0.00000 0.00000 -0.00203 D100 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D101 -3.13076 0.00000 -0.00000 0.00000 -0.00000 -3.13076 D102 0.02423 -0.00000 -0.00000 0.00000 -0.00000 0.02423 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11977 -0.00000 -0.00000 0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 -0.00000 0.00000 3.13241 D106 -0.00570 -0.00000 0.00000 -0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 -0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 -0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 -0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 -0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 -0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.483980D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648160 2.625176 2 9 0 -3.559698 -0.992434 1.760087 3 9 0 -6.957355 -0.900079 -1.465849 4 8 0 -0.770164 0.263999 -1.213829 5 7 0 -2.124559 1.985148 0.756969 6 7 0 1.552756 -1.074004 0.258685 7 7 0 -1.844977 2.693611 -0.358458 8 7 0 -3.712060 3.486062 0.628950 9 7 0 8.602597 0.953129 -1.736090 10 6 0 -1.495268 -0.220710 -0.108241 11 6 0 -0.875457 -1.589147 0.299736 12 6 0 -1.368590 0.791863 1.058047 13 6 0 -2.971495 -0.418792 -0.465682 14 6 0 -0.802949 -2.541042 -0.895487 15 6 0 0.485724 -1.415524 0.911822 16 6 0 -3.933510 -0.789590 0.474201 17 6 0 -3.419594 -0.220217 -1.772638 18 6 0 2.651073 -0.970527 1.080287 19 6 0 -5.275006 -0.957518 0.170308 20 6 0 -4.755523 -0.378297 -2.129778 21 6 0 -3.245031 2.459665 1.321377 22 6 0 2.405818 -1.244605 2.403390 23 6 0 -5.663420 -0.744453 -1.145948 24 6 0 3.937305 -0.573022 0.495447 25 6 0 -2.825489 3.582297 -0.389067 26 6 0 5.135059 -0.651155 1.222390 27 6 0 3.973704 -0.098943 -0.824900 28 6 0 6.336396 -0.258324 0.654176 29 6 0 5.169961 0.295079 -1.404351 30 6 0 6.359050 0.218716 -0.665146 31 6 0 7.595661 0.623371 -1.255848 32 1 0 -1.536791 -2.013756 1.062278 33 1 0 -0.316020 1.058768 1.178603 34 1 0 -1.745620 0.384604 1.994856 35 1 0 -0.130032 -2.139135 -1.654288 36 1 0 -1.793304 -2.675582 -1.338459 37 1 0 -0.428774 -3.517756 -0.577803 38 1 0 -0.977622 1.215327 -1.288374 39 1 0 -2.687365 0.059918 -2.521814 40 1 0 -5.989043 -1.241745 0.934538 41 1 0 -5.094192 -0.222222 -3.148241 42 1 0 -3.669185 2.037172 2.221202 43 1 0 3.088556 -1.220879 3.241341 44 1 0 -2.892452 4.325226 -1.171648 45 1 0 5.134688 -1.033662 2.238197 46 1 0 3.046443 -0.042775 -1.385124 47 1 0 7.259815 -0.322945 1.220674 48 1 0 5.191919 0.663868 -2.424893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762765 4.686071 0.000000 4 O 4.552178 4.266650 6.300787 0.000000 5 N 4.998654 3.454252 6.051559 2.946317 0.000000 6 N 2.562297 5.328982 8.684829 3.058514 4.809298 7 N 5.875043 4.584259 6.346442 2.791037 1.350654 8 N 7.092623 4.621646 5.844515 4.736272 2.188445 9 N 9.346787 12.803511 15.672252 9.412561 11.061297 10 C 3.817809 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113493 6.370367 2.395020 3.813778 12 C 3.594699 2.911620 6.361369 2.407939 1.444322 13 C 4.995609 2.372571 4.137517 2.423177 2.826854 14 C 3.952396 4.129156 6.394903 2.823238 4.996365 15 C 1.750012 4.154997 7.830608 2.986042 4.289770 16 C 5.229890 1.354393 3.594390 3.737146 3.324369 17 C 6.229942 3.618852 3.615534 2.750674 3.597173 18 C 2.537444 6.247903 9.940305 4.300220 5.625586 19 C 6.547655 2.338995 2.347467 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139395 4.565211 21 C 5.880417 3.494062 5.730433 4.168115 1.341335 22 C 1.713245 6.005398 10.136997 5.044504 5.802269 23 C 7.499474 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614479 11.074623 5.077647 6.584742 25 C 7.019093 5.107454 6.190595 3.989448 2.087004 26 C 4.705459 8.718050 12.390120 6.453242 7.737492 27 C 4.965802 8.014527 10.979102 4.773603 6.635855 28 C 6.079603 9.984720 13.477023 7.366509 8.753941 29 C 6.284878 9.374343 12.186220 5.943261 7.793437 30 C 6.760911 10.282520 13.387287 7.150440 8.781476 31 C 8.185866 11.668279 14.634045 8.373646 10.019409 32 H 2.798472 2.371116 6.083930 3.310067 4.053383 33 H 3.250914 3.881623 7.411986 2.561568 2.075275 34 H 3.284147 2.289592 6.386632 3.355848 2.058567 35 H 4.397640 4.973478 6.941405 2.525634 5.177066 36 H 4.823173 3.943871 5.462239 3.115043 5.120835 37 H 3.893231 4.652491 7.089656 3.850033 5.910944 38 H 5.149714 4.564476 6.345364 0.976535 2.468100 39 H 6.423641 4.494784 4.502162 2.329836 3.843654 40 H 6.965190 2.577868 2.610789 5.841185 5.037718 41 H 8.341817 5.199959 2.600252 4.761888 5.379764 42 H 5.772672 3.066452 5.747508 4.831967 2.128979 43 H 2.450476 6.815100 11.098688 6.078085 6.605095 44 H 7.962765 6.108829 6.626749 4.582515 3.128129 45 H 4.438876 8.707619 12.647343 6.961873 8.000245 46 H 4.889545 7.378029 10.040790 3.832747 5.953176 47 H 6.784793 10.853620 14.480277 8.411414 9.675164 48 H 7.108407 9.841148 12.287007 6.096967 8.087081 6 7 8 9 10 6 N 0.000000 7 N 5.110809 0.000000 8 N 6.974926 2.255872 0.000000 9 N 7.601885 10.680774 12.792964 0.000000 10 C 3.186408 2.945874 4.381527 10.295371 0.000000 11 C 2.482595 4.440181 5.823440 10.022039 1.556673 12 C 3.557345 2.418693 3.596482 10.356532 1.549703 13 C 4.628483 3.311736 4.122443 11.724151 1.531746 14 C 3.005605 5.364309 6.863878 10.068770 2.546174 15 C 1.296835 4.891908 6.459641 8.860337 2.528328 16 C 5.497859 4.145839 4.284179 12.848207 2.570581 17 C 5.438703 3.601349 4.426021 12.079368 2.544257 18 C 1.375514 5.975815 7.781669 6.859523 4.378010 19 C 6.829328 5.037404 4.732712 14.137637 3.860945 20 C 6.781087 4.587534 4.861344 13.430079 3.839362 21 C 6.052677 2.199257 1.323277 12.328181 3.505694 22 C 2.314428 6.419237 7.934499 7.769517 4.751328 23 C 7.358994 5.198167 4.985512 14.378779 4.327197 24 C 2.448084 6.695881 8.660645 5.392016 5.477355 25 C 6.424154 1.323671 1.353376 11.803734 4.038715 26 C 3.733688 7.899838 9.784695 4.832199 6.776216 27 C 2.825932 6.470933 8.604471 4.833608 5.517073 28 C 4.868774 8.756380 10.723457 3.509510 7.868777 29 C 4.210018 7.487068 9.654376 3.510850 6.809641 30 C 5.062120 8.574684 10.666654 2.592254 7.886289 31 C 6.456903 9.706536 11.815754 1.163311 9.201874 32 H 3.327791 4.926740 5.930225 10.928881 2.141693 33 H 2.981156 2.715322 4.210340 9.383407 2.164176 34 H 4.002638 3.298404 3.918115 11.014934 2.202748 35 H 2.761475 5.289200 7.048897 9.264318 2.816822 36 H 4.038817 5.458141 6.746717 11.018185 2.762003 37 H 3.255472 6.374545 7.828774 10.143771 3.496915 38 H 3.746631 1.949966 4.038505 9.594258 1.929475 39 H 5.195727 3.510849 4.766107 11.352463 2.706507 40 H 7.573879 5.859364 5.256443 14.995522 4.724819 41 H 7.517619 5.180962 5.470725 13.819465 4.711035 42 H 6.387453 3.226964 2.153227 12.939549 3.905157 43 H 3.358048 7.254069 8.673423 7.739882 5.764675 44 H 7.138446 2.102534 2.148978 11.992739 4.873242 45 H 4.092716 8.327718 10.063922 5.636372 7.079758 46 H 2.448805 5.698055 7.885845 5.655602 4.721148 47 H 5.836098 9.720623 11.629305 3.489109 8.855956 48 H 4.844100 7.609724 9.827084 3.491539 7.132169 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521257 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839798 4.484745 17 C 3.555466 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389101 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862383 5.826288 20 C 4.735357 4.796125 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394753 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072288 5.065909 2.795582 5.187933 6.518952 24 C 4.922753 5.507445 6.977040 5.317689 3.577233 25 C 5.569642 3.464566 4.004485 6.468571 6.134710 26 C 6.152839 6.663840 8.283707 6.581566 4.721973 27 C 5.196141 5.734033 6.961835 5.365188 4.112858 28 C 7.342175 7.786707 9.376389 7.653920 5.969577 29 C 6.557538 7.004487 8.226422 6.631604 5.498445 30 C 7.519140 7.938155 9.354426 7.678773 6.297105 31 C 8.892408 9.259606 10.647782 8.982206 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614591 34 H 2.743412 1.088863 2.863994 4.219256 3.064689 35 H 2.162488 4.181092 3.527928 1.090928 2.736364 36 H 2.169440 4.236366 2.691278 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706049 3.780897 3.728756 39 H 3.736786 3.884625 2.130158 3.600133 4.902579 40 H 5.164535 5.049694 3.426873 5.650906 6.477139 41 H 5.617362 5.709758 3.426457 5.372764 7.003110 42 H 4.964589 2.862947 3.706464 6.236114 5.558674 43 H 4.949956 5.355750 7.149097 5.830951 3.498468 44 H 6.419739 4.447285 4.796910 7.182474 6.979193 45 H 6.339403 6.856961 8.567335 6.880966 4.849531 46 H 4.539970 5.114511 6.099373 4.615074 3.703739 47 H 8.284567 8.701645 10.369798 8.625906 6.868583 48 H 7.022303 7.428831 8.464750 6.967709 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614894 6.749455 0.000000 19 C 1.385700 2.785894 7.978156 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427736 4.096970 6.825569 4.137983 4.716576 22 C 6.641979 7.240442 1.373270 8.004007 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873823 7.706662 1.467802 9.226063 9.082675 25 C 4.591987 4.089785 7.271860 5.188734 4.737236 26 C 9.100434 9.074028 2.508461 10.467579 10.446774 27 C 8.042929 7.454782 2.477650 9.341640 8.830637 28 C 10.285213 10.053368 3.777619 11.642494 11.436583 29 C 9.358347 8.612874 3.757656 10.637006 9.974713 30 C 10.404403 9.850943 4.267309 11.723173 11.226544 31 C 11.743565 11.059591 5.696226 13.045582 12.422513 32 H 2.754755 3.846878 4.315885 3.985662 4.819147 33 H 4.122965 4.469652 3.596019 5.447349 5.720115 34 H 2.911698 4.166774 4.690814 4.193666 5.162765 35 H 4.562695 3.810180 4.071620 5.585350 4.972103 36 H 3.379820 2.976936 5.339479 4.165378 3.831246 37 H 4.564294 4.609382 4.327019 5.531768 5.566470 38 H 3.982919 2.873765 4.853447 5.031553 4.185706 39 H 3.354199 1.084388 6.521953 3.870217 2.150116 40 H 2.154430 3.869676 8.645601 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333537 4.594438 7.091799 3.969005 5.093687 43 H 7.559926 8.276311 2.219058 8.913461 9.544026 44 H 5.473022 4.615205 7.990425 5.948512 5.148997 45 H 9.241399 9.482838 2.741000 10.613373 10.831665 46 H 7.261858 6.480069 2.663699 8.514849 7.844601 47 H 11.227890 11.091449 4.656133 12.594749 12.473850 48 H 9.684562 8.681313 4.627465 10.905067 10.006238 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839981 2.537071 9.741535 0.000000 25 C 2.088525 7.646134 5.229483 7.986516 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159107 27 C 7.953812 3.767316 9.664053 1.403350 7.744063 28 C 9.981801 4.413836 12.143819 2.424843 9.988937 29 C 9.106433 4.950758 10.886209 2.425339 8.704242 30 C 10.060144 5.213950 12.070570 2.799763 9.784971 31 C 11.293125 6.619202 13.329901 4.228706 10.867701 32 H 4.795489 4.234895 4.849377 5.688826 5.923086 33 H 3.249923 3.770151 6.103264 4.606541 3.888858 34 H 2.647203 4.478354 5.146706 5.954907 4.132123 35 H 6.301330 4.867798 5.729043 4.859763 6.449888 36 H 5.962634 5.803598 4.329448 6.373685 6.413096 37 H 6.875155 4.699961 5.951094 5.374567 7.496041 38 H 3.674278 5.579252 5.081115 5.526004 3.134631 39 H 4.565073 7.204160 3.375933 7.306896 4.120054 40 H 4.623817 8.522395 2.163736 9.958533 5.918731 41 H 5.530769 9.387013 2.146142 9.745125 5.218661 42 H 1.080783 6.907164 4.801262 8.224965 3.148450 43 H 7.572780 1.081137 9.801652 2.946189 8.439567 44 H 3.133656 8.477946 5.777592 8.568408 1.081138 45 H 9.124888 2.741992 11.319683 2.164045 9.569431 46 H 7.291776 4.025870 8.741355 2.147403 6.972293 47 H 10.867606 5.080312 13.144908 3.409922 10.934146 48 H 9.404337 5.892109 11.020774 3.410621 8.771582 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811454 6.131355 8.076828 7.509693 8.385239 33 H 5.713145 4.874019 6.801793 6.111535 6.975791 34 H 7.000946 6.394960 8.217649 7.706353 8.531636 35 H 6.181468 4.657351 7.119069 5.837618 6.974672 36 H 7.658882 6.337287 8.712391 7.570748 8.677050 37 H 6.512629 5.579530 7.609809 6.823981 7.748768 38 H 6.866773 5.143709 7.709734 6.217160 7.430236 39 H 8.701438 6.875653 9.571648 7.939874 9.236345 40 H 11.143487 10.181255 12.367787 11.504590 12.536640 41 H 11.132115 9.361616 12.046493 10.424086 11.727614 42 H 9.259560 8.500323 10.384436 9.711335 10.592605 43 H 2.930686 4.310051 4.262440 5.311575 5.294262 44 H 9.743548 8.175427 10.464903 9.016581 10.134607 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289200 3.308205 0.000000 34 H 9.893615 2.581752 1.778910 0.000000 35 H 8.214410 3.061767 4.276265 4.721825 0.000000 36 H 9.952014 2.503467 4.739551 4.525263 1.775950 37 H 9.055398 2.485877 4.903290 4.856035 1.774447 38 H 8.593757 4.033015 2.558945 3.472682 3.479184 39 H 10.375972 4.297634 4.507112 4.625215 3.482584 40 H 13.885987 4.520494 6.126591 4.666468 6.468024 41 H 12.858015 5.795961 6.572171 6.167059 5.527145 42 H 11.873731 4.722312 3.645271 2.546039 6.707203 43 H 6.628722 5.174051 4.587245 5.244098 5.930403 44 H 11.122560 6.856452 4.778224 5.183673 7.046408 45 H 4.583721 6.844852 5.933904 7.029177 6.640089 46 H 4.599548 5.557030 4.369468 5.879693 3.815386 47 H 2.672352 8.959030 7.700921 9.066303 8.134728 48 H 2.673253 8.037759 6.593825 8.230530 6.064142 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817492 0.000000 39 H 3.111693 4.656197 2.404073 0.000000 40 H 4.982633 6.195482 6.007735 4.953965 0.000000 41 H 4.493345 6.263691 4.740443 2.502964 4.302240 42 H 6.196787 7.013696 4.498563 5.231606 4.217647 43 H 6.850058 5.677422 6.556464 8.259277 9.366140 44 H 7.088531 8.242253 3.653994 4.478600 6.709401 45 H 7.967775 6.712129 7.406415 9.221612 11.201795 46 H 5.509720 4.980401 4.217260 5.846296 9.405231 47 H 9.697579 8.517966 8.747398 10.634811 13.283762 48 H 7.818287 7.244992 6.297541 7.902991 11.829246 41 42 43 44 45 41 H 0.000000 42 H 5.997202 0.000000 43 H 10.429834 7.571172 0.000000 44 H 5.425298 4.165325 9.273953 0.000000 45 H 11.588879 9.324081 2.286482 10.236195 0.000000 46 H 8.331310 7.901356 4.774293 7.375329 4.297798 47 H 13.104162 11.225607 4.721100 11.419161 2.461024 48 H 10.349515 10.099076 6.331083 8.962880 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2640935873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2097889443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 811 242. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 3 cycles NFock= 3 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 0.000000796 -0.000001305 -0.000000971 2 9 0.000000539 -0.000000755 0.000000678 3 9 -0.000000468 0.000000914 0.000001788 4 8 -0.000000363 0.000000572 0.000000401 5 7 0.000000304 -0.000000326 0.000001694 6 7 0.000000117 -0.000000167 -0.000001001 7 7 -0.000000001 0.000000230 0.000001869 8 7 0.000000365 -0.000000270 0.000002891 9 7 -0.000000556 0.000000543 -0.000002209 10 6 -0.000000026 0.000000088 0.000000365 11 6 0.000000047 -0.000000134 -0.000000504 12 6 0.000000368 -0.000000507 0.000000835 13 6 -0.000000146 0.000000309 0.000000771 14 6 -0.000000357 0.000000446 -0.000000960 15 6 0.000000281 -0.000000473 -0.000000801 16 6 0.000000117 -0.000000123 0.000000872 17 6 -0.000000562 0.000000951 0.000000987 18 6 0.000000292 -0.000000623 -0.000001284 19 6 0.000000043 0.000000071 0.000001223 20 6 -0.000000670 0.000001164 0.000001346 21 6 0.000000448 -0.000000496 0.000002238 22 6 0.000000740 -0.000001255 -0.000001366 23 6 -0.000000392 0.000000716 0.000001457 24 6 0.000000145 -0.000000382 -0.000001486 25 6 -0.000000036 0.000000295 0.000002670 26 6 0.000000310 -0.000000782 -0.000001924 27 6 -0.000000285 0.000000247 -0.000001228 28 6 0.000000191 -0.000000593 -0.000001958 29 6 -0.000000564 0.000000517 -0.000001539 30 6 -0.000000270 0.000000086 -0.000001841 31 6 -0.000000089 0.000000450 -0.000002205 32 1 0.000000276 -0.000000485 -0.000000458 33 1 0.000000439 -0.000000567 0.000000639 34 1 0.000000646 -0.000000928 0.000000764 35 1 -0.000000578 0.000000795 -0.000000969 36 1 -0.000000499 0.000000690 -0.000000707 37 1 -0.000000280 0.000000276 -0.000001543 38 1 -0.000000364 0.000000654 0.000000926 39 1 -0.000000779 0.000001292 0.000000899 40 1 0.000000270 -0.000000279 0.000001313 41 1 -0.000000989 0.000001670 0.000001521 42 1 0.000000792 -0.000000972 0.000002149 43 1 0.000000980 -0.000001686 -0.000001553 44 1 -0.000000221 0.000000633 0.000003039 45 1 0.000000698 -0.000001260 -0.000002112 46 1 -0.000000418 0.000000572 -0.000000962 47 1 0.000000423 -0.000000833 -0.000002429 48 1 -0.000000714 0.000001020 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003039 RMS 0.000001024 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 0.000000026 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 17 18 74 DE= 1.50D-11 DEPred=-2.48D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00261 0.00346 0.00381 0.00577 Eigenvalues --- 0.00742 0.01013 0.01256 0.01426 0.01517 Eigenvalues --- 0.01810 0.01901 0.01911 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02145 0.02166 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02272 0.02361 Eigenvalues --- 0.02455 0.02513 0.02515 0.02804 0.04025 Eigenvalues --- 0.04869 0.05105 0.05256 0.05600 0.05662 Eigenvalues --- 0.05690 0.05792 0.06294 0.06626 0.06917 Eigenvalues --- 0.07872 0.08113 0.08410 0.09172 0.12664 Eigenvalues --- 0.14216 0.15116 0.15636 0.15949 0.15997 Eigenvalues --- 0.16000 0.16005 0.16005 0.16012 0.16017 Eigenvalues --- 0.16074 0.16097 0.16322 0.16471 0.17150 Eigenvalues --- 0.17400 0.19793 0.20750 0.21893 0.22141 Eigenvalues --- 0.22663 0.22741 0.23187 0.23901 0.24031 Eigenvalues --- 0.24517 0.24695 0.24916 0.24983 0.25037 Eigenvalues --- 0.25249 0.25710 0.25869 0.26496 0.27350 Eigenvalues --- 0.28302 0.28896 0.29958 0.31470 0.32074 Eigenvalues --- 0.32745 0.33771 0.34230 0.34390 0.34449 Eigenvalues --- 0.34462 0.34605 0.34882 0.35253 0.35342 Eigenvalues --- 0.35369 0.35395 0.35466 0.35526 0.35560 Eigenvalues --- 0.35887 0.35916 0.35978 0.36084 0.36627 Eigenvalues --- 0.37142 0.41255 0.42156 0.42341 0.42807 Eigenvalues --- 0.43989 0.44742 0.45219 0.45468 0.46015 Eigenvalues --- 0.46521 0.46618 0.47151 0.47493 0.47745 Eigenvalues --- 0.48948 0.49331 0.49749 0.49902 0.52469 Eigenvalues --- 0.52764 0.53845 0.55213 0.57075 0.60776 Eigenvalues --- 0.63684 0.66495 1.26584 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.36733756D-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= 1.34739732D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 -0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 -0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 0.00000 0.00000 0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 0.00000 0.00000 2.05085 R49 2.64979 0.00000 0.00000 0.00000 0.00000 2.64979 R50 2.05102 0.00000 0.00000 0.00000 0.00000 2.05102 R51 2.70031 0.00000 0.00000 0.00000 0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 -0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 -0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 -0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04571 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2.10959 A59 2.25182 0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 -0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 -0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 -0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 -0.00000 0.00000 0.00000 0.00000 2.12230 A68 2.15648 0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07593 -0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A78 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A79 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A80 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A81 2.09499 -0.00000 0.00000 0.00000 0.00000 2.09499 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D2 -3.12388 -0.00000 0.00000 -0.00000 -0.00000 -3.12388 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.12556 0.00000 0.00000 -0.00000 -0.00000 3.12555 D5 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84883 D6 -0.76456 0.00000 0.00000 0.00000 0.00000 -0.76456 D7 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D8 3.00471 -0.00000 0.00000 0.00000 0.00000 3.00471 D9 0.01408 -0.00000 0.00000 -0.00000 -0.00000 0.01408 D10 -1.01428 0.00000 0.00000 -0.00000 -0.00000 -1.01428 D11 1.06399 0.00000 0.00000 -0.00000 -0.00000 1.06398 D12 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13294 D13 1.94146 -0.00000 0.00000 -0.00000 -0.00000 1.94146 D14 -2.26346 -0.00000 0.00000 -0.00000 -0.00000 -2.26346 D15 -0.19450 0.00000 0.00000 -0.00000 -0.00000 -0.19450 D16 -0.02143 0.00000 0.00000 0.00000 0.00000 -0.02143 D17 3.12756 -0.00000 0.00000 -0.00000 -0.00000 3.12756 D18 -2.99205 0.00000 0.00000 -0.00000 -0.00000 -2.99205 D19 0.15694 0.00000 0.00000 -0.00000 -0.00000 0.15694 D20 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00426 D21 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D22 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D23 -3.12701 -0.00000 0.00000 0.00000 0.00000 -3.12701 D24 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D25 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D26 0.01831 -0.00000 0.00000 -0.00000 -0.00000 0.01831 D27 -3.13107 0.00000 0.00000 0.00000 0.00000 -3.13107 D28 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D30 -0.92723 0.00000 0.00000 0.00000 0.00000 -0.92722 D31 1.22881 0.00000 0.00000 0.00000 0.00000 1.22881 D32 -3.00414 0.00000 0.00000 0.00000 0.00000 -3.00414 D33 -2.99743 0.00000 0.00000 0.00000 0.00000 -2.99743 D34 -0.84140 -0.00000 0.00000 0.00000 0.00000 -0.84140 D35 1.20884 0.00000 0.00000 0.00000 0.00000 1.20885 D36 1.17808 0.00000 0.00000 0.00000 0.00000 1.17808 D37 -2.94908 0.00000 0.00000 0.00000 0.00000 -2.94907 D38 -0.89883 0.00000 0.00000 0.00000 0.00000 -0.89883 D39 1.24032 0.00000 0.00000 -0.00000 -0.00000 1.24032 D40 -0.84054 0.00000 0.00000 -0.00000 -0.00000 -0.84054 D41 -2.95018 -0.00000 0.00000 -0.00000 -0.00000 -2.95018 D42 -2.98597 0.00000 0.00000 -0.00000 -0.00000 -2.98597 D43 1.21636 0.00000 0.00000 -0.00000 -0.00000 1.21636 D44 -0.89328 0.00000 0.00000 -0.00000 -0.00000 -0.89328 D45 -0.88319 0.00000 0.00000 -0.00000 -0.00000 -0.88319 D46 -2.96405 -0.00000 0.00000 -0.00000 -0.00000 -2.96405 D47 1.20950 -0.00000 0.00000 -0.00000 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0.00000 -0.00642 D85 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D87 3.12968 -0.00000 0.00000 -0.00000 -0.00000 3.12968 D88 0.00076 0.00000 0.00000 0.00000 0.00000 0.00077 D89 -2.96257 0.00000 0.00000 0.00003 0.00003 -2.96254 D90 0.18144 0.00000 0.00000 0.00003 0.00003 0.18147 D91 0.19480 0.00000 0.00000 0.00003 0.00003 0.19483 D92 -2.94438 0.00000 0.00000 0.00003 0.00003 -2.94435 D93 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D98 -0.00268 -0.00000 0.00000 -0.00000 -0.00000 -0.00268 D99 -0.00203 -0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13076 -0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02423 0.00000 0.00000 0.00000 0.00000 0.02424 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00000 0.00000 0.00000 -3.11976 D105 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 0.00000 0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 0.00000 -0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D119 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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 0.000020 0.000004 NO Predicted change in Energy=-3.269519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648164 2.625178 2 9 0 -3.559696 -0.992425 1.760092 3 9 0 -6.957358 -0.900080 -1.465839 4 8 0 -0.770165 0.263989 -1.213835 5 7 0 -2.124553 1.985149 0.756957 6 7 0 1.552754 -1.074005 0.258687 7 7 0 -1.844969 2.693607 -0.358473 8 7 0 -3.712051 3.486066 0.628933 9 7 0 8.602592 0.953148 -1.736082 10 6 0 -1.495268 -0.220714 -0.108244 11 6 0 -0.875458 -1.589150 0.299739 12 6 0 -1.368586 0.791864 1.058039 13 6 0 -2.971496 -0.418795 -0.465680 14 6 0 -0.802952 -2.541050 -0.895480 15 6 0 0.485723 -1.415526 0.911824 16 6 0 -3.933510 -0.789587 0.474206 17 6 0 -3.419596 -0.220225 -1.772637 18 6 0 2.651072 -0.970530 1.080288 19 6 0 -5.275007 -0.957514 0.170315 20 6 0 -4.755526 -0.378305 -2.129774 21 6 0 -3.245024 2.459671 1.321364 22 6 0 2.405818 -1.244609 2.403391 23 6 0 -5.663423 -0.744455 -1.145941 24 6 0 3.937304 -0.573021 0.495448 25 6 0 -2.825480 3.582295 -0.389085 26 6 0 5.135062 -0.651189 1.222380 27 6 0 3.973696 -0.098906 -0.824885 28 6 0 6.336398 -0.258352 0.654168 29 6 0 5.169952 0.295121 -1.404335 30 6 0 6.359047 0.218726 -0.665141 31 6 0 7.595657 0.623386 -1.255841 32 1 0 -1.536793 -2.013755 1.062283 33 1 0 -0.316015 1.058768 1.178593 34 1 0 -1.745615 0.384610 1.994851 35 1 0 -0.130034 -2.139147 -1.654282 36 1 0 -1.793308 -2.675591 -1.338451 37 1 0 -0.428778 -3.517764 -0.577792 38 1 0 -0.977619 1.215318 -1.288383 39 1 0 -2.687368 0.059904 -2.521815 40 1 0 -5.989043 -1.241735 0.934548 41 1 0 -5.094196 -0.222234 -3.148237 42 1 0 -3.669179 2.037182 2.221190 43 1 0 3.088557 -1.220881 3.241341 44 1 0 -2.892442 4.325221 -1.171668 45 1 0 5.134695 -1.033727 2.238175 46 1 0 3.046432 -0.042713 -1.385100 47 1 0 7.259822 -0.322999 1.220656 48 1 0 5.191906 0.663940 -2.424866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552182 4.266650 6.300787 0.000000 5 N 4.998659 3.454252 6.051559 2.946317 0.000000 6 N 2.562297 5.328979 8.684828 3.058514 4.809292 7 N 5.875049 4.584260 6.346445 2.791038 1.350654 8 N 7.092628 4.621646 5.844516 4.736271 2.188445 9 N 9.346787 12.803505 15.672253 9.412558 11.061280 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370368 2.395020 3.813778 12 C 3.594705 2.911620 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129158 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229943 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247900 9.940304 4.300221 5.625582 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139395 4.565211 21 C 5.880423 3.494062 5.730432 4.168114 1.341335 22 C 1.713245 6.005396 10.136996 5.044508 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614475 11.074622 5.077647 6.584735 25 C 7.019099 5.107455 6.190598 3.989447 2.087004 26 C 4.705459 8.718050 12.390121 6.453248 7.737500 27 C 4.965800 8.014517 10.979100 4.773594 6.635824 28 C 6.079603 9.984719 13.477024 7.366513 8.753945 29 C 6.284877 9.374333 12.186219 5.943252 7.793406 30 C 6.760910 10.282514 13.387288 7.150439 8.781462 31 C 8.185866 11.668273 14.634046 8.373644 10.019394 32 H 2.798471 2.371116 6.083929 3.310068 4.053383 33 H 3.250921 3.881623 7.411986 2.561569 2.075275 34 H 3.284151 2.289591 6.386631 3.355849 2.058567 35 H 4.397638 4.973480 6.941408 2.525634 5.177065 36 H 4.823171 3.943874 5.462241 3.115041 5.120836 37 H 3.893226 4.652492 7.089658 3.850033 5.910944 38 H 5.149718 4.564476 6.345366 0.976535 2.468099 39 H 6.423643 4.494784 4.502162 2.329835 3.843655 40 H 6.965188 2.577868 2.610789 5.841185 5.037718 41 H 8.341818 5.199959 2.600252 4.761888 5.379765 42 H 5.772677 3.066450 5.747505 4.831966 2.128979 43 H 2.450477 6.815098 11.098687 6.078089 6.605097 44 H 7.962770 6.108830 6.626753 4.582515 3.128129 45 H 4.438876 8.707623 12.647344 6.961882 8.000268 46 H 4.889543 7.378015 10.040787 3.832728 5.953127 47 H 6.784793 10.853621 14.480279 8.411420 9.675178 48 H 7.108405 9.841136 12.287005 6.096954 8.087037 6 7 8 9 10 6 N 0.000000 7 N 5.110804 0.000000 8 N 6.974920 2.255872 0.000000 9 N 7.601885 10.680755 12.792943 0.000000 10 C 3.186406 2.945874 4.381527 10.295367 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557339 2.418693 3.596482 10.356520 1.549703 13 C 4.628482 3.311737 4.122444 11.724148 1.531746 14 C 3.005607 5.364309 6.863878 10.068777 2.546174 15 C 1.296835 4.891908 6.459640 8.860337 2.528328 16 C 5.497857 4.145841 4.284179 12.848204 2.570581 17 C 5.438702 3.601351 4.426021 12.079368 2.544257 18 C 1.375514 5.975811 7.781665 6.859523 4.378010 19 C 6.829327 5.037406 4.732712 14.137635 3.860945 20 C 6.781087 4.587537 4.861344 13.430080 3.839362 21 C 6.052671 2.199257 1.323277 12.328162 3.505694 22 C 2.314428 6.419239 7.934501 7.769516 4.751330 23 C 7.358994 5.198169 4.985512 14.378779 4.327197 24 C 2.448084 6.695873 8.660637 5.392016 5.477353 25 C 6.424148 1.323671 1.353376 11.803713 4.038715 26 C 3.733686 7.899847 9.784706 4.832200 6.776219 27 C 2.825935 6.470899 8.604436 4.833608 5.517063 28 C 4.868772 8.756384 10.723462 3.509510 7.868779 29 C 4.210020 7.487034 9.654340 3.510851 6.809632 30 C 5.062120 8.574669 10.666637 2.592255 7.886285 31 C 6.456904 9.706519 11.815734 1.163311 9.201870 32 H 3.327791 4.926741 5.930225 10.928883 2.141693 33 H 2.981149 2.715321 4.210339 9.383392 2.164176 34 H 4.002633 3.298404 3.918115 11.014921 2.202748 35 H 2.761477 5.289200 7.048896 9.264326 2.816821 36 H 4.038819 5.458142 6.746717 11.018193 2.762002 37 H 3.255476 6.374545 7.828774 10.143783 3.496915 38 H 3.746627 1.949966 4.038504 9.594249 1.929476 39 H 5.195728 3.510852 4.766107 11.352465 2.706507 40 H 7.573878 5.859366 5.256444 14.995518 4.724819 41 H 7.517619 5.180965 5.470725 13.819468 4.711035 42 H 6.387448 3.226964 2.153227 12.939532 3.905156 43 H 3.358048 7.254072 8.673425 7.739878 5.764677 44 H 7.138441 2.102534 2.148978 11.992716 4.873243 45 H 4.092712 8.327743 10.063950 5.636373 7.079765 46 H 2.448810 5.698000 7.885791 5.655603 4.721131 47 H 5.836096 9.720637 11.629321 3.489109 8.855960 48 H 4.844103 7.609674 9.827030 3.491539 7.132156 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521257 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839799 4.484744 17 C 3.555465 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389098 5.857278 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862385 5.826287 20 C 4.735357 4.796125 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990436 5.394752 22 C 3.912906 4.494810 6.150532 4.781162 2.437364 23 C 5.072288 5.065909 2.795582 5.187934 6.518952 24 C 4.922753 5.507439 6.977038 5.317691 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152837 6.663846 8.283709 6.581559 4.721971 27 C 5.196144 5.734008 6.961828 5.365205 4.112859 28 C 7.342174 7.786709 9.376390 7.653916 5.969576 29 C 6.557540 7.004464 8.226416 6.631620 5.498446 30 C 7.519141 7.938144 9.354424 7.678779 6.297105 31 C 8.892410 9.259594 10.647780 8.982213 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845493 1.092554 3.455199 4.183011 2.614590 34 H 2.743412 1.088863 2.863993 4.219256 3.064688 35 H 2.162488 4.181091 3.527930 1.090928 2.736364 36 H 2.169440 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224532 2.416167 2.706050 3.780897 3.728756 39 H 3.736786 3.884625 2.130158 3.600133 4.902580 40 H 5.164535 5.049693 3.426873 5.650908 6.477138 41 H 5.617362 5.709758 3.426457 5.372765 7.003110 42 H 4.964588 2.862947 3.706462 6.236113 5.558673 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419740 4.447285 4.796912 7.182474 6.979192 45 H 6.339398 6.856979 8.567339 6.880949 4.849527 46 H 4.539975 5.114472 6.099362 4.615102 3.703742 47 H 8.284565 8.701654 10.369801 8.625897 6.868581 48 H 7.022307 7.428798 8.464742 6.967733 6.132360 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385700 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096970 6.825565 4.137982 4.716575 22 C 6.641978 7.240443 1.373270 8.004006 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873821 7.706662 1.467802 9.226061 9.082675 25 C 4.591988 4.089787 7.271857 5.188736 4.737239 26 C 9.100435 9.074031 2.508461 10.467579 10.446776 27 C 8.042922 7.454779 2.477650 9.341635 8.830635 28 C 10.285213 10.053370 3.777618 11.642494 11.436586 29 C 9.358340 8.612872 3.757656 10.637000 9.974712 30 C 10.404399 9.850943 4.267309 11.723171 11.226545 31 C 11.743562 11.059591 5.696226 13.045580 12.422514 32 H 2.754755 3.846877 4.315884 3.985661 4.819146 33 H 4.122965 4.469652 3.596015 5.447349 5.720116 34 H 2.911697 4.166774 4.690809 4.193666 5.162764 35 H 4.562697 3.810182 4.071621 5.585352 4.972105 36 H 3.379823 2.976936 5.339480 4.165381 3.831247 37 H 4.564295 4.609382 4.327021 5.531770 5.566471 38 H 3.982920 2.873767 4.853446 5.031554 4.185708 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333534 4.594435 7.091795 3.969002 5.093684 43 H 7.559926 8.276312 2.219058 8.913460 9.544027 44 H 5.473024 4.615208 7.990421 5.948515 5.149001 45 H 9.241402 9.482841 2.740999 10.613375 10.831667 46 H 7.261847 6.480062 2.663699 8.514841 7.844597 47 H 11.227892 11.091453 4.656133 12.594751 12.473854 48 H 9.684553 8.681308 4.627465 10.905060 10.006235 21 22 23 24 25 21 C 0.000000 22 C 6.842842 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839973 2.537070 9.741534 0.000000 25 C 2.088525 7.646136 5.229485 7.986507 0.000000 26 C 8.939412 3.032443 11.055538 1.403270 9.159118 27 C 7.953780 3.767313 9.664050 1.403350 7.744028 28 C 9.981805 4.413836 12.143821 2.424843 9.988942 29 C 9.106400 4.950756 10.886206 2.425339 8.704205 30 C 10.060129 5.213948 12.070570 2.799763 9.784954 31 C 11.293108 6.619201 13.329901 4.228706 10.867682 32 H 4.795489 4.234895 4.849376 5.688826 5.923087 33 H 3.249923 3.770153 6.103264 4.606533 3.888858 34 H 2.647204 4.478354 5.146705 5.954900 4.132124 35 H 6.301330 4.867798 5.729045 4.859766 6.449888 36 H 5.962634 5.803597 4.329450 6.373687 6.413097 37 H 6.875155 4.699959 5.951096 5.374572 7.496041 38 H 3.674277 5.579254 5.081117 5.526000 3.134631 39 H 4.565072 7.204162 3.375933 7.306898 4.120055 40 H 4.623816 8.522393 2.163736 9.958531 5.918734 41 H 5.530768 9.387014 2.146142 9.745126 5.218663 42 H 1.080783 6.907165 4.801259 8.224957 3.148450 43 H 7.572782 1.081137 9.801652 2.946187 8.439569 44 H 3.133656 8.477949 5.777596 8.568400 1.081138 45 H 9.124914 2.741995 11.319684 2.164045 9.569458 46 H 7.291727 4.025867 8.741350 2.147403 6.972236 47 H 10.867621 5.080313 13.144910 3.409922 10.934162 48 H 9.404290 5.892106 11.020770 3.410621 8.771527 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811451 6.131357 8.076827 7.509696 8.385240 33 H 5.713153 4.873988 6.801796 6.111506 6.975778 34 H 7.000951 6.394938 8.217650 7.706331 8.531625 35 H 6.181460 4.657369 7.119064 5.837636 6.974678 36 H 7.658875 6.337301 8.712387 7.570763 8.677056 37 H 6.512618 5.579554 7.609803 6.824005 7.748777 38 H 6.866779 5.143689 7.709737 6.217141 7.430228 39 H 8.701441 6.875651 9.571652 7.939872 9.236346 40 H 11.143487 10.181249 12.367786 11.504584 12.536637 41 H 11.132117 9.361616 12.046496 10.424087 11.727617 42 H 9.259569 8.500293 10.384440 9.711304 10.592591 43 H 2.930688 4.310046 4.262440 5.311569 5.294258 44 H 9.743559 8.175390 10.464908 9.016542 10.134590 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289185 3.308205 0.000000 34 H 9.893603 2.581752 1.778910 0.000000 35 H 8.214418 3.061767 4.276264 4.721825 0.000000 36 H 9.952021 2.503468 4.739550 4.525263 1.775950 37 H 9.055409 2.485877 4.903289 4.856035 1.774447 38 H 8.593748 4.033015 2.558944 3.472681 3.479183 39 H 10.375973 4.297632 4.507113 4.625214 3.482585 40 H 13.885984 4.520493 6.126591 4.666467 6.468027 41 H 12.858018 5.795959 6.572172 6.167059 5.527148 42 H 11.873714 4.722312 3.645272 2.546040 6.707202 43 H 6.628719 5.174051 4.587248 5.244098 5.930402 44 H 11.122540 6.856452 4.778223 5.183673 7.046408 45 H 4.583722 6.844846 5.933927 7.029193 6.640071 46 H 4.599549 5.557035 4.369420 5.879659 3.815420 47 H 2.672353 8.959027 7.700933 9.066311 8.134718 48 H 2.673254 8.037763 6.593785 8.230500 6.064169 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817492 0.000000 39 H 3.111692 4.656196 2.404075 0.000000 40 H 4.982636 6.195484 6.007736 4.953965 0.000000 41 H 4.493345 6.263691 4.740445 2.502964 4.302240 42 H 6.196787 7.013695 4.498562 5.231604 4.217644 43 H 6.850057 5.677420 6.556466 8.259280 9.366138 44 H 7.088532 8.242253 3.653993 4.478603 6.709403 45 H 7.967759 6.712104 7.406429 9.221616 11.201796 46 H 5.509746 4.980443 4.217224 5.846291 9.405223 47 H 9.697570 8.517952 8.747407 10.634816 13.283762 48 H 7.818310 7.245027 6.297511 7.902988 11.829238 41 42 43 44 45 41 H 0.000000 42 H 5.997199 0.000000 43 H 10.429835 7.571174 0.000000 44 H 5.425302 4.165325 9.273955 0.000000 45 H 11.588881 9.324106 2.286492 10.236223 0.000000 46 H 8.331309 7.901311 4.774286 7.375271 4.297798 47 H 13.104166 11.225622 4.721102 11.419178 2.461025 48 H 10.349515 10.099032 6.331076 8.962821 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642850147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099803624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1461 485. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000845 -0.000001341 -0.000000984 2 9 0.000000534 -0.000000761 0.000000663 3 9 -0.000000480 0.000000912 0.000001786 4 8 -0.000000312 0.000000583 0.000000467 5 7 0.000000192 -0.000000339 0.000001854 6 7 0.000000080 -0.000000175 -0.000001063 7 7 0.000000065 0.000000217 0.000001828 8 7 0.000000352 -0.000000386 0.000003032 9 7 -0.000000546 0.000000548 -0.000002203 10 6 -0.000000080 0.000000075 0.000000305 11 6 -0.000000065 -0.000000108 -0.000000520 12 6 0.000000372 -0.000000512 0.000000861 13 6 -0.000000232 0.000000296 0.000000765 14 6 -0.000000343 0.000000446 -0.000000988 15 6 0.000000315 -0.000000442 -0.000000777 16 6 0.000000143 -0.000000096 0.000000766 17 6 -0.000000483 0.000000929 0.000001108 18 6 0.000000154 -0.000000678 -0.000001305 19 6 0.000000165 0.000000059 0.000001347 20 6 -0.000000612 0.000001194 0.000001304 21 6 0.000000470 -0.000000468 0.000002170 22 6 0.000000717 -0.000001246 -0.000001271 23 6 -0.000000473 0.000000706 0.000001421 24 6 0.000000211 -0.000000377 -0.000001447 25 6 -0.000000065 0.000000380 0.000002597 26 6 0.000000483 -0.000000747 -0.000001867 27 6 -0.000000220 0.000000287 -0.000001432 28 6 0.000000206 -0.000000506 -0.000002144 29 6 -0.000000337 0.000000502 -0.000001458 30 6 -0.000000217 0.000000112 -0.000001871 31 6 -0.000000412 0.000000335 -0.000002071 32 1 0.000000295 -0.000000490 -0.000000464 33 1 0.000000441 -0.000000579 0.000000638 34 1 0.000000669 -0.000000904 0.000000754 35 1 -0.000000580 0.000000785 -0.000000968 36 1 -0.000000474 0.000000698 -0.000000690 37 1 -0.000000282 0.000000283 -0.000001534 38 1 -0.000000395 0.000000635 0.000000895 39 1 -0.000000807 0.000001296 0.000000892 40 1 0.000000238 -0.000000283 0.000001299 41 1 -0.000001005 0.000001674 0.000001501 42 1 0.000000844 -0.000000943 0.000002082 43 1 0.000000976 -0.000001690 -0.000001534 44 1 -0.000000209 0.000000645 0.000003021 45 1 0.000000683 -0.000001232 -0.000002105 46 1 -0.000000445 0.000000549 -0.000000952 47 1 0.000000366 -0.000000823 -0.000002427 48 1 -0.000000743 0.000000983 -0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000001024 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 0.000000036 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 16 17 18 75 DE= -7.28D-12 DEPred=-3.27D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00128 0.00251 0.00355 0.00384 0.00578 Eigenvalues --- 0.00738 0.01016 0.01291 0.01431 0.01517 Eigenvalues --- 0.01812 0.01899 0.01919 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02143 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02273 0.02374 Eigenvalues --- 0.02463 0.02507 0.02515 0.02806 0.04028 Eigenvalues --- 0.04871 0.05115 0.05260 0.05610 0.05663 Eigenvalues --- 0.05691 0.05797 0.06332 0.06640 0.06922 Eigenvalues --- 0.07895 0.08124 0.08434 0.09175 0.12653 Eigenvalues --- 0.14313 0.15163 0.15601 0.15958 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16016 Eigenvalues --- 0.16072 0.16094 0.16325 0.16480 0.17159 Eigenvalues --- 0.17439 0.19797 0.20701 0.21910 0.22142 Eigenvalues --- 0.22664 0.22752 0.23187 0.23893 0.24040 Eigenvalues --- 0.24522 0.24698 0.24916 0.24983 0.25046 Eigenvalues --- 0.25241 0.25697 0.25871 0.26507 0.27362 Eigenvalues --- 0.28309 0.28856 0.29956 0.31454 0.32110 Eigenvalues --- 0.32753 0.33772 0.34225 0.34382 0.34451 Eigenvalues --- 0.34458 0.34606 0.34881 0.35230 0.35342 Eigenvalues --- 0.35366 0.35413 0.35469 0.35523 0.35562 Eigenvalues --- 0.35871 0.35908 0.35971 0.36083 0.36611 Eigenvalues --- 0.37147 0.41325 0.42033 0.42349 0.42823 Eigenvalues --- 0.43926 0.44820 0.45179 0.45465 0.46117 Eigenvalues --- 0.46525 0.46703 0.47289 0.47485 0.47772 Eigenvalues --- 0.48967 0.49362 0.49814 0.49921 0.52486 Eigenvalues --- 0.52927 0.53873 0.55276 0.57087 0.60860 Eigenvalues --- 0.63728 0.66510 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.89978130D-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= 1.27503978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 -0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 -0.00000 0.00000 -0.00000 -0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94538 A17 1.85762 -0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 -0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 -0.00000 0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 -0.00000 0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 0.00000 0.00000 0.00000 0.00000 1.89430 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12139 -0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 0.00000 -0.00000 -0.00000 2.08186 A40 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A41 2.15559 0.00000 0.00000 0.00000 0.00000 2.15559 A42 2.13202 0.00000 0.00000 0.00000 0.00000 2.13202 A43 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A44 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A45 2.00190 0.00000 0.00000 -0.00000 -0.00000 2.00189 A46 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A47 2.20737 -0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11173 0.00000 0.00000 0.00000 0.00000 2.11173 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12271 0.00000 0.00000 -0.00000 -0.00000 2.12271 A53 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A54 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A55 2.14108 -0.00000 0.00000 -0.00000 -0.00000 2.14107 A56 2.21474 -0.00000 0.00000 0.00000 0.00000 2.21475 A57 1.92171 -0.00000 0.00000 0.00000 0.00000 1.92171 A58 2.10959 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09131 A78 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A79 2.10253 -0.00000 0.00000 0.00000 0.00000 2.10253 A80 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A81 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D2 -3.12388 0.00000 0.00000 0.00000 0.00000 -3.12388 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.12555 -0.00000 0.00000 0.00001 0.00001 3.12556 D5 -2.84883 0.00000 0.00000 -0.00001 -0.00001 -2.84884 D6 -0.76456 -0.00000 0.00000 -0.00001 -0.00001 -0.76457 D7 1.34680 -0.00000 0.00000 -0.00001 -0.00001 1.34679 D8 3.00471 -0.00000 0.00000 -0.00001 -0.00001 3.00470 D9 0.01408 -0.00000 0.00000 0.00000 0.00000 0.01408 D10 -1.01428 0.00000 0.00000 0.00000 0.00000 -1.01428 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.841781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755616 -1.648137 2.625174 2 9 0 -3.559702 -0.992441 1.760079 3 9 0 -6.957346 -0.900084 -1.465870 4 8 0 -0.770162 0.264025 -1.213816 5 7 0 -2.124576 1.985146 0.756996 6 7 0 1.552762 -1.074001 0.258681 7 7 0 -1.845000 2.693622 -0.358426 8 7 0 -3.712099 3.486038 0.628982 9 7 0 8.602615 0.953074 -1.736107 10 6 0 -1.495269 -0.220699 -0.108236 11 6 0 -0.875453 -1.589137 0.299730 12 6 0 -1.368597 0.791865 1.058061 13 6 0 -2.971493 -0.418784 -0.465683 14 6 0 -0.802940 -2.541021 -0.895502 15 6 0 0.485728 -1.415513 0.911818 16 6 0 -3.933510 -0.789592 0.474193 17 6 0 -3.419587 -0.220203 -1.772640 18 6 0 2.651077 -0.970518 1.080285 19 6 0 -5.275004 -0.957524 0.170293 20 6 0 -4.755514 -0.378286 -2.129787 21 6 0 -3.245058 2.459642 1.321402 22 6 0 2.405817 -1.244584 2.403389 23 6 0 -5.663414 -0.744453 -1.145963 24 6 0 3.937312 -0.573022 0.495443 25 6 0 -2.825525 3.582295 -0.389031 26 6 0 5.135057 -0.651105 1.222406 27 6 0 3.973723 -0.099006 -0.824926 28 6 0 6.336396 -0.258287 0.654189 29 6 0 5.169982 0.295001 -1.404381 30 6 0 6.359063 0.218689 -0.665157 31 6 0 7.595677 0.623329 -1.255862 32 1 0 -1.536786 -2.013754 1.062267 33 1 0 -0.316029 1.058777 1.178617 34 1 0 -1.745622 0.384596 1.994869 35 1 0 -0.130025 -2.139105 -1.654299 36 1 0 -1.793295 -2.675562 -1.338475 37 1 0 -0.428761 -3.517737 -0.577825 38 1 0 -0.977630 1.215351 -1.288357 39 1 0 -2.687358 0.059940 -2.521812 40 1 0 -5.989043 -1.241759 0.934519 41 1 0 -5.094179 -0.222207 -3.148251 42 1 0 -3.669208 2.037135 2.221222 43 1 0 3.088552 -1.220855 3.241342 44 1 0 -2.892496 4.325229 -1.171606 45 1 0 5.134678 -1.033559 2.238233 46 1 0 3.046468 -0.042876 -1.385164 47 1 0 7.259809 -0.322868 1.220702 48 1 0 5.191949 0.663742 -2.424941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552165 4.266648 6.300788 0.000000 5 N 4.998634 3.454242 6.051558 2.946318 0.000000 6 N 2.562297 5.328990 8.684829 3.058518 4.809315 7 N 5.875027 4.584247 6.346435 2.791041 1.350654 8 N 7.092602 4.621620 5.844493 4.736271 2.188445 9 N 9.346789 12.803527 15.672256 9.412573 11.061345 10 C 3.817799 2.889303 5.669129 1.408205 2.451613 11 C 2.841049 3.113496 6.370366 2.395019 3.813778 12 C 3.594681 2.911618 6.361371 2.407938 1.444322 13 C 4.995603 2.372570 4.137517 2.423177 2.826852 14 C 3.952404 4.129158 6.394897 2.823240 4.996365 15 C 1.750012 4.155002 7.830608 2.986039 4.289772 16 C 5.229887 1.354393 3.594390 3.737145 3.324363 17 C 6.229935 3.618852 3.615534 2.750675 3.597176 18 C 2.537444 6.247910 9.940305 4.300218 5.625596 19 C 6.547653 2.338995 2.347467 4.868423 4.350716 20 C 7.388824 4.115605 2.358203 4.139395 4.565212 21 C 5.880396 3.494040 5.730421 4.168114 1.341335 22 C 1.713244 6.005401 10.136995 5.044493 5.802261 23 C 7.499471 3.596134 1.341947 4.996553 4.857504 24 C 3.976785 7.614489 11.074624 5.077650 6.584764 25 C 7.019075 5.107435 6.190577 3.989448 2.087005 26 C 4.705458 8.718053 12.390119 6.453237 7.737487 27 C 4.965804 8.014547 10.979108 4.773623 6.635919 28 C 6.079603 9.984725 13.477023 7.366507 8.753949 29 C 6.284881 9.374364 12.186226 5.943281 7.793505 30 C 6.760912 10.282534 13.387290 7.150450 8.781516 31 C 8.185868 11.668295 14.634048 8.373657 10.019454 32 H 2.798475 2.371121 6.083931 3.310067 4.053381 33 H 3.250897 3.881624 7.411986 2.561562 2.075275 34 H 3.284125 2.289595 6.386641 3.355848 2.058567 35 H 4.397647 4.973480 6.941398 2.525636 5.177068 36 H 4.823180 3.943872 5.462232 3.115046 5.120834 37 H 3.893245 4.652495 7.089651 3.850034 5.910944 38 H 5.149702 4.564471 6.345359 0.976535 2.468104 39 H 6.423633 4.494784 4.502162 2.329838 3.843660 40 H 6.965191 2.577869 2.610789 5.841185 5.037712 41 H 8.341811 5.199959 2.600252 4.761889 5.379768 42 H 5.772649 3.066427 5.747500 4.831963 2.128979 43 H 2.450475 6.815101 11.098686 6.078074 6.605084 44 H 7.962748 6.108809 6.626726 4.582516 3.128129 45 H 4.438875 8.707616 12.647341 6.961860 8.000213 46 H 4.889548 7.378056 10.040798 3.832782 5.953270 47 H 6.784793 10.853621 14.480275 8.411407 9.675156 48 H 7.108410 9.841175 12.287015 6.096997 8.087173 6 7 8 9 10 6 N 0.000000 7 N 5.110830 0.000000 8 N 6.974943 2.255872 0.000000 9 N 7.601884 10.680832 12.793034 0.000000 10 C 3.186415 2.945874 4.381521 10.295386 0.000000 11 C 2.482595 4.440182 5.823433 10.022038 1.556673 12 C 3.557359 2.418693 3.596481 10.356565 1.549703 13 C 4.628487 3.311731 4.122429 11.724161 1.531746 14 C 3.005598 5.364311 6.863869 10.068753 2.546175 15 C 1.296835 4.891912 6.459640 8.860337 2.528327 16 C 5.497865 4.145831 4.284156 12.848220 2.570581 17 C 5.438703 3.601348 4.426011 12.079373 2.544257 18 C 1.375514 5.975828 7.781682 6.859524 4.378013 19 C 6.829331 5.037395 4.732686 14.137647 3.860944 20 C 6.781087 4.587531 4.861330 13.430083 3.839362 21 C 6.052692 2.199257 1.323276 12.328238 3.505689 22 C 2.314428 6.419231 7.934494 7.769520 4.751323 23 C 7.358996 5.198160 4.985491 14.378785 4.327197 24 C 2.448084 6.695908 8.660675 5.392016 5.477362 25 C 6.424174 1.323671 1.353377 11.803804 4.038711 26 C 3.733691 7.899837 9.784696 4.832199 6.776215 27 C 2.825928 6.471006 8.604548 4.833608 5.517094 28 C 4.868776 8.756391 10.723472 3.509509 7.868779 29 C 4.210015 7.487147 9.654462 3.510851 6.809663 30 C 5.062119 8.574731 10.666708 2.592255 7.886301 31 C 6.456903 9.706590 11.815817 1.163311 9.201887 32 H 3.327791 4.926739 5.930214 10.928880 2.141693 33 H 2.981175 2.715321 4.210343 9.383443 2.164175 34 H 4.002647 3.298404 3.918115 11.014960 2.202750 35 H 2.761468 5.289204 7.048891 9.264301 2.816822 36 H 4.038811 5.458141 6.746703 11.018169 2.762003 37 H 3.255460 6.374547 7.828764 10.143743 3.496915 38 H 3.746643 1.949971 4.038505 9.594288 1.929475 39 H 5.195726 3.510853 4.766104 11.352467 2.706508 40 H 7.573884 5.859354 5.256414 14.995534 4.724819 41 H 7.517616 5.180961 5.470714 13.819465 4.711035 42 H 6.387465 3.226963 2.153227 12.939601 3.905150 43 H 3.358049 7.254061 8.673415 7.739887 5.764669 44 H 7.138467 2.102534 2.148978 11.992817 4.873239 45 H 4.092724 8.327689 10.063891 5.636370 7.079749 46 H 2.448796 5.698164 7.885952 5.655603 4.721180 47 H 5.836102 9.720617 11.629302 3.489108 8.855953 48 H 4.844095 7.609832 9.827201 3.491539 7.132197 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.519716 2.521259 0.000000 14 C 1.529680 3.904422 3.064516 0.000000 15 C 1.502534 2.886594 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839797 4.484747 17 C 3.555463 3.639191 1.395836 3.605886 4.887389 18 C 3.664474 4.389108 5.857280 4.277902 2.217012 19 C 4.446542 4.371329 2.449667 4.862380 5.826289 20 C 4.735355 4.796127 2.440002 4.671587 6.147993 21 C 4.801193 2.524269 3.399095 5.990429 5.394752 22 C 3.912906 4.494800 6.150527 4.781166 2.437364 23 C 5.072287 5.065911 2.795582 5.187928 6.518952 24 C 4.922753 5.507461 6.977044 5.317682 3.577233 25 C 5.569639 3.464565 4.004474 6.468567 6.134712 26 C 6.152843 6.663835 8.283706 6.581575 4.721976 27 C 5.196138 5.734080 6.961849 5.365159 4.112856 28 C 7.342178 7.786710 9.376390 7.653923 5.969579 29 C 6.557534 7.004535 8.226437 6.631574 5.498443 30 C 7.519139 7.938182 9.354434 7.678759 6.297105 31 C 8.892408 9.259636 10.647792 8.982190 7.707600 32 H 1.095045 2.810659 2.633809 2.156247 2.114495 33 H 2.845496 1.092554 3.455199 4.183013 2.614595 34 H 2.743412 1.088863 2.864000 4.219257 3.064688 35 H 2.162488 4.181094 3.527926 1.090928 2.736364 36 H 2.169439 4.236367 2.691276 1.093219 3.441727 37 H 2.165440 4.704475 4.010183 1.093115 2.733984 38 H 3.224533 2.416169 2.706045 3.780897 3.728757 39 H 3.736784 3.884629 2.130158 3.600127 4.902576 40 H 5.164536 5.049694 3.426873 5.650905 6.477142 41 H 5.617359 5.709761 3.426457 5.372756 7.003106 42 H 4.964580 2.862945 3.706454 6.236103 5.558670 43 H 4.949955 5.355739 7.149092 5.830955 3.498467 44 H 6.419736 4.447285 4.796897 7.182470 6.979195 45 H 6.339411 6.856935 8.567329 6.880991 4.849536 46 H 4.539962 5.114582 6.099395 4.615024 3.703735 47 H 8.284571 8.701637 10.369795 8.625918 6.868586 48 H 7.022297 7.428895 8.464771 6.967667 6.132355 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614898 6.749453 0.000000 19 C 1.385699 2.785894 7.978159 0.000000 20 C 2.761444 1.391849 8.094003 2.428118 0.000000 21 C 3.427718 4.096966 6.825580 4.137966 4.716569 22 C 6.641979 7.240436 1.373270 8.004007 8.519672 23 C 2.370551 2.387954 8.610346 1.388810 1.387902 24 C 7.873830 7.706663 1.467802 9.226068 9.082675 25 C 4.591969 4.089776 7.271875 5.188714 4.737224 26 C 9.100435 9.074025 2.508462 10.467580 10.446771 27 C 8.042945 7.454789 2.477651 9.341652 8.830642 28 C 10.285216 10.053366 3.777619 11.642496 11.436581 29 C 9.358363 8.612883 3.757657 10.637018 9.974718 30 C 10.404413 9.850946 4.267310 11.723181 11.226546 31 C 11.743577 11.059595 5.696227 13.045591 12.422516 32 H 2.754758 3.846878 4.315885 3.985664 4.819147 33 H 4.122966 4.469651 3.596029 5.447350 5.720115 34 H 2.911705 4.166781 4.690816 4.193674 5.162773 35 H 4.562693 3.810173 4.071617 5.585346 4.972095 36 H 3.379818 2.976930 5.339477 4.165373 3.831239 37 H 4.564294 4.609377 4.327015 5.531766 5.566464 38 H 3.982914 2.873760 4.853452 5.031548 4.185701 39 H 3.354199 1.084389 6.521950 3.870217 2.150115 40 H 2.154430 3.869676 8.645606 1.083827 3.414257 41 H 3.845930 2.167156 8.856042 3.403839 1.084584 42 H 3.333519 4.594433 7.091807 3.968989 5.093682 43 H 7.559925 8.276304 2.219059 8.913460 9.544021 44 H 5.473003 4.615194 7.990441 5.948489 5.148981 45 H 9.241396 9.482832 2.741002 10.613371 10.831661 46 H 7.261880 6.480082 2.663699 8.514866 7.844609 47 H 11.227890 11.091445 4.656134 12.594749 12.473846 48 H 9.684584 8.681325 4.627466 10.905084 10.006246 21 22 23 24 25 21 C 0.000000 22 C 6.842834 0.000000 23 C 4.711960 8.829526 0.000000 24 C 7.840006 2.537071 9.741537 0.000000 25 C 2.088525 7.646130 5.229465 7.986546 0.000000 26 C 8.939401 3.032440 11.055536 1.403270 9.159109 27 C 7.953880 3.767320 9.664061 1.403350 7.744143 28 C 9.981812 4.413835 12.143820 2.424843 9.988953 29 C 9.106506 4.950762 10.886217 2.425339 8.704330 30 C 10.060190 5.213952 12.070574 2.799763 9.785026 31 C 11.293178 6.619204 13.329906 4.228707 10.867766 32 H 4.795479 4.234896 4.849378 5.688826 5.923080 33 H 3.249926 3.770144 6.103265 4.606561 3.888860 34 H 2.647203 4.478343 5.146715 5.954918 4.132124 35 H 6.301326 4.867801 5.729037 4.859757 6.449887 36 H 5.962624 5.803601 4.329442 6.373679 6.413089 37 H 6.875147 4.699967 5.951090 5.374555 7.496036 38 H 3.674279 5.579245 5.081110 5.526018 3.134633 39 H 4.565074 7.204153 3.375933 7.306895 4.120052 40 H 4.623798 8.522398 2.163735 9.958540 5.918709 41 H 5.530765 9.387007 2.146142 9.745122 5.218651 42 H 1.080783 6.907155 4.801253 8.224985 3.148450 43 H 7.572771 1.081137 9.801649 2.946191 8.439560 44 H 3.133656 8.477943 5.777571 8.568441 1.081138 45 H 9.124856 2.741987 11.319680 2.164046 9.569401 46 H 7.291872 4.025875 8.741366 2.147403 6.972406 47 H 10.867600 5.080310 13.144906 3.409922 10.934144 48 H 9.404437 5.892114 11.020785 3.410622 8.771703 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792020 0.000000 29 C 2.792194 1.386378 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811457 6.131351 8.076831 7.509690 8.385238 33 H 5.713139 4.874076 6.801797 6.111591 6.975823 34 H 7.000937 6.394999 8.217648 7.706393 8.531657 35 H 6.181478 4.657318 7.119072 5.837585 6.974658 36 H 7.658891 6.337260 8.712394 7.570721 8.677037 37 H 6.512641 5.579484 7.609811 6.823935 7.748745 38 H 6.866771 5.143753 7.709739 6.217205 7.430261 39 H 8.701433 6.875659 9.571645 7.939880 9.236346 40 H 11.143490 10.181269 12.367791 11.504605 12.536650 41 H 11.132110 9.361617 12.046489 10.424087 11.727613 42 H 9.259555 8.500383 10.384444 9.711401 10.592646 43 H 2.930682 4.310059 4.262440 5.311583 5.294267 44 H 9.743552 8.175512 10.464922 9.016677 10.134668 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784161 0.000000 33 H 8.289234 3.308207 0.000000 34 H 9.893640 2.581752 1.778910 0.000000 35 H 8.214393 3.061768 4.276267 4.721826 0.000000 36 H 9.952000 2.503467 4.739552 4.525264 1.775950 37 H 9.055372 2.485877 4.903292 4.856035 1.774447 38 H 8.593785 4.033015 2.558943 3.472684 3.479185 39 H 10.375974 4.297633 4.507111 4.625222 3.482576 40 H 13.885998 4.520497 6.126593 4.666476 6.468022 41 H 12.858014 5.795960 6.572171 6.167068 5.527135 42 H 11.873778 4.722299 3.645274 2.546038 6.707195 43 H 6.628728 5.174052 4.587236 5.244083 5.930407 44 H 11.122631 6.856446 4.778225 5.183673 7.046408 45 H 4.583720 6.844860 5.933874 7.029147 6.640115 46 H 4.599549 5.557023 4.369554 5.879752 3.815327 47 H 2.672352 8.959034 7.700912 9.066291 8.134740 48 H 2.673254 8.037753 6.593899 8.230585 6.064095 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817492 0.000000 39 H 3.111688 4.656191 2.404071 0.000000 40 H 4.982629 6.195482 6.007730 4.953965 0.000000 41 H 4.493337 6.263683 4.740438 2.502963 4.302240 42 H 6.196774 7.013684 4.498562 5.231606 4.217628 43 H 6.850061 5.677429 6.556456 8.259269 9.366142 44 H 7.088523 8.242249 3.653995 4.478597 6.709376 45 H 7.967799 6.712166 7.406398 9.221605 11.201794 46 H 5.509675 4.980329 4.217330 5.846307 9.405250 47 H 9.697590 8.517981 8.747394 10.634806 13.283763 48 H 7.818247 7.244928 6.297603 7.903002 11.829264 41 42 43 44 45 41 H 0.000000 42 H 5.997200 0.000000 43 H 10.429827 7.571161 0.000000 44 H 5.425285 4.165325 9.273947 0.000000 45 H 11.588875 9.324047 2.286468 10.236167 0.000000 46 H 8.331313 7.901441 4.774303 7.375448 4.297799 47 H 13.104157 11.225599 4.721096 11.419161 2.461023 48 H 10.349518 10.099166 6.331094 8.963012 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865476 0.0629592 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641162069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098115034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.chk" B after Tr= -0.000001 -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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2115 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1461 485. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 4 cycles NFock= 4 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 0.000000693 -0.000001279 -0.000001035 2 9 0.000000490 -0.000000758 0.000000587 3 9 -0.000000716 0.000000889 0.000001717 4 8 -0.000000387 0.000000602 0.000000103 5 7 -0.000000038 -0.000000364 0.000001629 6 7 0.000000029 -0.000000208 -0.000000761 7 7 0.000000160 0.000000133 0.000001739 8 7 0.000000392 -0.000000080 0.000002626 9 7 -0.000000561 0.000000545 -0.000002219 10 6 -0.000000039 -0.000000004 0.000000712 11 6 0.000000152 -0.000000073 -0.000000512 12 6 0.000000549 -0.000000416 0.000000734 13 6 -0.000000132 0.000000345 0.000000620 14 6 -0.000000391 0.000000376 -0.000000884 15 6 0.000000286 -0.000000481 -0.000000922 16 6 0.000000263 -0.000000152 0.000001144 17 6 -0.000000579 0.000000989 0.000000950 18 6 0.000000373 -0.000000510 -0.000001277 19 6 -0.000000221 0.000000083 0.000001047 20 6 -0.000000835 0.000001103 0.000001369 21 6 0.000000825 -0.000000589 0.000002290 22 6 0.000000784 -0.000001330 -0.000001364 23 6 0.000000072 0.000000781 0.000001544 24 6 0.000000122 -0.000000419 -0.000001572 25 6 -0.000000210 0.000000269 0.000003001 26 6 0.000000374 -0.000000745 -0.000001985 27 6 -0.000000363 0.000000247 -0.000001173 28 6 0.000000117 -0.000000601 -0.000002035 29 6 -0.000000437 0.000000511 -0.000001390 30 6 -0.000000203 0.000000096 -0.000001883 31 6 -0.000000162 0.000000451 -0.000002178 32 1 0.000000273 -0.000000481 -0.000000432 33 1 0.000000376 -0.000000533 0.000000667 34 1 0.000000557 -0.000001004 0.000000719 35 1 -0.000000562 0.000000821 -0.000000972 36 1 -0.000000515 0.000000680 -0.000000723 37 1 -0.000000280 0.000000282 -0.000001577 38 1 -0.000000286 0.000000703 0.000000964 39 1 -0.000000736 0.000001279 0.000000945 40 1 0.000000334 -0.000000283 0.000001358 41 1 -0.000000990 0.000001667 0.000001554 42 1 0.000000641 -0.000000958 0.000002218 43 1 0.000001063 -0.000001660 -0.000001590 44 1 -0.000000219 0.000000603 0.000003049 45 1 0.000000664 -0.000001308 -0.000002082 46 1 -0.000000404 0.000000589 -0.000000959 47 1 0.000000419 -0.000000846 -0.000002430 48 1 -0.000000744 0.000001033 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003049 RMS 0.000001029 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 0.000000063 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 16 17 18 76 DE= 1.27D-11 DEPred=-1.84D-11 R=-6.91D-01 Trust test=-6.91D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00269 0.00344 0.00386 0.00577 Eigenvalues --- 0.00740 0.01013 0.01259 0.01429 0.01517 Eigenvalues --- 0.01813 0.01902 0.01916 0.02050 0.02059 Eigenvalues --- 0.02122 0.02130 0.02148 0.02166 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02217 0.02222 Eigenvalues --- 0.02243 0.02244 0.02259 0.02273 0.02373 Eigenvalues --- 0.02461 0.02512 0.02519 0.02803 0.04024 Eigenvalues --- 0.04871 0.05097 0.05254 0.05604 0.05662 Eigenvalues --- 0.05691 0.05796 0.06285 0.06625 0.06927 Eigenvalues --- 0.07885 0.08085 0.08418 0.09173 0.12661 Eigenvalues --- 0.14254 0.15132 0.15582 0.15955 0.15998 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16016 Eigenvalues --- 0.16078 0.16095 0.16321 0.16477 0.17151 Eigenvalues --- 0.17421 0.19793 0.20739 0.21827 0.22140 Eigenvalues --- 0.22635 0.22744 0.23185 0.23858 0.24052 Eigenvalues --- 0.24511 0.24709 0.24918 0.24981 0.25036 Eigenvalues --- 0.25247 0.25701 0.25869 0.26489 0.27347 Eigenvalues --- 0.28307 0.28832 0.29952 0.31447 0.32101 Eigenvalues --- 0.32747 0.33716 0.34227 0.34383 0.34450 Eigenvalues --- 0.34464 0.34605 0.34878 0.35245 0.35342 Eigenvalues --- 0.35367 0.35407 0.35468 0.35526 0.35562 Eigenvalues --- 0.35886 0.35926 0.35969 0.36086 0.36614 Eigenvalues --- 0.37195 0.41304 0.42077 0.42349 0.42816 Eigenvalues --- 0.43955 0.44790 0.45170 0.45504 0.46084 Eigenvalues --- 0.46526 0.46617 0.47226 0.47486 0.47745 Eigenvalues --- 0.48970 0.49364 0.49750 0.49903 0.52437 Eigenvalues --- 0.52956 0.53857 0.55277 0.57128 0.60814 Eigenvalues --- 0.63667 0.66467 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-7.23415475D-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: 0.37219 0.62781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 -0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 -0.00000 -0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 -0.00000 0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 -0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 -0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 -0.00000 0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 0.00000 2.06934 R22 2.06463 -0.00000 -0.00000 0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 -0.00000 0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 0.00000 0.00000 -0.00000 0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.488802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648162 2.625175 2 9 0 -3.559697 -0.992431 1.760087 3 9 0 -6.957356 -0.900079 -1.465846 4 8 0 -0.770165 0.263999 -1.213831 5 7 0 -2.124559 1.985148 0.756968 6 7 0 1.552756 -1.074004 0.258685 7 7 0 -1.844978 2.693610 -0.358461 8 7 0 -3.712060 3.486062 0.628951 9 7 0 8.602598 0.953130 -1.736087 10 6 0 -1.495268 -0.220711 -0.108243 11 6 0 -0.875457 -1.589147 0.299735 12 6 0 -1.368588 0.791863 1.058044 13 6 0 -2.971496 -0.418792 -0.465682 14 6 0 -0.802949 -2.541043 -0.895489 15 6 0 0.485724 -1.415524 0.911821 16 6 0 -3.933510 -0.789589 0.474202 17 6 0 -3.419595 -0.220218 -1.772638 18 6 0 2.651073 -0.970528 1.080287 19 6 0 -5.275006 -0.957517 0.170310 20 6 0 -4.755524 -0.378298 -2.129777 21 6 0 -3.245029 2.459665 1.321377 22 6 0 2.405817 -1.244606 2.403389 23 6 0 -5.663421 -0.744453 -1.145946 24 6 0 3.937305 -0.573022 0.495447 25 6 0 -2.825491 3.582297 -0.389068 26 6 0 5.135059 -0.651157 1.222391 27 6 0 3.973705 -0.098941 -0.824899 28 6 0 6.336396 -0.258325 0.654177 29 6 0 5.169961 0.295081 -1.404350 30 6 0 6.359051 0.218717 -0.665145 31 6 0 7.595662 0.623372 -1.255846 32 1 0 -1.536791 -2.013756 1.062276 33 1 0 -0.316019 1.058769 1.178599 34 1 0 -1.745617 0.384605 1.994854 35 1 0 -0.130031 -2.139136 -1.654289 36 1 0 -1.793304 -2.675583 -1.338460 37 1 0 -0.428774 -3.517757 -0.577804 38 1 0 -0.977623 1.215326 -1.288377 39 1 0 -2.687367 0.059915 -2.521815 40 1 0 -5.989043 -1.241742 0.934541 41 1 0 -5.094194 -0.222225 -3.148240 42 1 0 -3.669182 2.037173 2.221203 43 1 0 3.088555 -1.220880 3.241340 44 1 0 -2.892455 4.325225 -1.171649 45 1 0 5.134687 -1.033665 2.238196 46 1 0 3.046444 -0.042771 -1.385122 47 1 0 7.259816 -0.322947 1.220675 48 1 0 5.191920 0.663872 -2.424891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552179 4.266650 6.300787 0.000000 5 N 4.998654 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328981 8.684829 3.058515 4.809297 7 N 5.875045 4.584257 6.346441 2.791038 1.350654 8 N 7.092622 4.621642 5.844515 4.736273 2.188445 9 N 9.346788 12.803510 15.672255 9.412562 11.061296 10 C 3.817810 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594700 2.911620 6.361369 2.407939 1.444322 13 C 4.995609 2.372571 4.137517 2.423177 2.826854 14 C 3.952396 4.129158 6.394904 2.823238 4.996365 15 C 1.750012 4.154997 7.830608 2.986043 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229941 3.618852 3.615534 2.750674 3.597174 18 C 2.537444 6.247902 9.940305 4.300221 5.625585 19 C 6.547653 2.338995 2.347468 4.868423 4.350720 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880416 3.494059 5.730433 4.168116 1.341335 22 C 1.713245 6.005397 10.136996 5.044506 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614478 11.074623 5.077648 6.584741 25 C 7.019094 5.107451 6.190594 3.989449 2.087005 26 C 4.705459 8.718049 12.390120 6.453244 7.737491 27 C 4.965802 8.014526 10.979104 4.773604 6.635853 28 C 6.079603 9.984718 13.477024 7.366511 8.753941 29 C 6.284878 9.374342 12.186222 5.943262 7.793436 30 C 6.760911 10.282518 13.387289 7.150442 8.781475 31 C 8.185867 11.668278 14.634047 8.373648 10.019408 32 H 2.798472 2.371116 6.083929 3.310067 4.053383 33 H 3.250916 3.881623 7.411986 2.561568 2.075275 34 H 3.284146 2.289592 6.386633 3.355848 2.058567 35 H 4.397640 4.973480 6.941407 2.525634 5.177066 36 H 4.823173 3.943874 5.462240 3.115041 5.120836 37 H 3.893230 4.652492 7.089657 3.850033 5.910944 38 H 5.149716 4.564475 6.345364 0.976535 2.468101 39 H 6.423641 4.494783 4.502162 2.329836 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772670 3.066449 5.747510 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078087 6.605095 44 H 7.962766 6.108826 6.626747 4.582516 3.128129 45 H 4.438876 8.707618 12.647343 6.961875 8.000245 46 H 4.889545 7.378028 10.040792 3.832747 5.953173 47 H 6.784793 10.853618 14.480278 8.411416 9.675165 48 H 7.108407 9.841147 12.287010 6.096968 8.087079 6 7 8 9 10 6 N 0.000000 7 N 5.110810 0.000000 8 N 6.974925 2.255872 0.000000 9 N 7.601885 10.680775 12.792964 0.000000 10 C 3.186408 2.945874 4.381527 10.295372 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557343 2.418693 3.596482 10.356531 1.549703 13 C 4.628484 3.311735 4.122443 11.724152 1.531746 14 C 3.005605 5.364309 6.863879 10.068771 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497859 4.145838 4.284177 12.848208 2.570581 17 C 5.438703 3.601349 4.426023 12.079371 2.544257 18 C 1.375514 5.975816 7.781668 6.859524 4.378011 19 C 6.829328 5.037402 4.732710 14.137638 3.860945 20 C 6.781088 4.587534 4.861345 13.430082 3.839362 21 C 6.052675 2.199257 1.323277 12.328179 3.505694 22 C 2.314428 6.419238 7.934499 7.769518 4.751329 23 C 7.358995 5.198166 4.985512 14.378781 4.327197 24 C 2.448084 6.695882 8.660645 5.392016 5.477355 25 C 6.424155 1.323671 1.353376 11.803736 4.038715 26 C 3.733688 7.899840 9.784696 4.832200 6.776217 27 C 2.825933 6.470933 8.604470 4.833608 5.517073 28 C 4.868774 8.756382 10.723457 3.509510 7.868778 29 C 4.210018 7.487068 9.654375 3.510851 6.809642 30 C 5.062120 8.574686 10.666653 2.592255 7.886290 31 C 6.456904 9.706537 11.815754 1.163311 9.201874 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981154 2.715322 4.210339 9.383404 2.164176 34 H 4.002635 3.298404 3.918115 11.014930 2.202748 35 H 2.761475 5.289201 7.048898 9.264319 2.816822 36 H 4.038817 5.458141 6.746717 11.018186 2.762002 37 H 3.255473 6.374545 7.828774 10.143773 3.496915 38 H 3.746632 1.949967 4.038506 9.594260 1.929475 39 H 5.195728 3.510851 4.766110 11.352467 2.706507 40 H 7.573879 5.859362 5.256440 14.995522 4.724819 41 H 7.517620 5.180962 5.470727 13.819469 4.711035 42 H 6.387451 3.226964 2.153227 12.939546 3.905157 43 H 3.358048 7.254072 8.673422 7.739882 5.764676 44 H 7.138447 2.102534 2.148978 11.992742 4.873243 45 H 4.092716 8.327721 10.063923 5.636372 7.079759 46 H 2.448805 5.698054 7.885843 5.655603 4.721147 47 H 5.836098 9.720625 11.629305 3.489109 8.855957 48 H 4.844100 7.609724 9.827083 3.491539 7.132169 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165662 3.069314 1.395114 3.839799 4.484745 17 C 3.555465 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389100 5.857278 4.277905 2.217011 19 C 4.446542 4.371328 2.449668 4.862384 5.826287 20 C 4.735357 4.796125 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394752 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072288 5.065909 2.795582 5.187934 6.518952 24 C 4.922753 5.507444 6.977040 5.317689 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663839 8.283708 6.581567 4.721973 27 C 5.196142 5.734030 6.961835 5.365190 4.112858 28 C 7.342176 7.786706 9.376389 7.653921 5.969577 29 C 6.557538 7.004485 8.226423 6.631605 5.498445 30 C 7.519140 7.938153 9.354427 7.678774 6.297105 31 C 8.892409 9.259604 10.647783 8.982207 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743412 1.088863 2.863994 4.219256 3.064687 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224532 2.416168 2.706048 3.780897 3.728757 39 H 3.736785 3.884626 2.130158 3.600132 4.902579 40 H 5.164535 5.049693 3.426873 5.650908 6.477138 41 H 5.617361 5.709758 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706465 6.236114 5.558672 43 H 4.949956 5.355749 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339403 6.856960 8.567335 6.880966 4.849531 46 H 4.539970 5.114507 6.099374 4.615076 3.703739 47 H 8.284568 8.701644 10.369798 8.625906 6.868583 48 H 7.022304 7.428828 8.464751 6.967711 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614893 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096972 6.825568 4.137982 4.716577 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873823 7.706663 1.467802 9.226063 9.082676 25 C 4.591985 4.089786 7.271861 5.188732 4.737237 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042929 7.454783 2.477650 9.341641 8.830639 28 C 10.285212 10.053369 3.777619 11.642493 11.436585 29 C 9.358347 8.612876 3.757656 10.637006 9.974715 30 C 10.404403 9.850945 4.267310 11.723173 11.226546 31 C 11.743566 11.059593 5.696226 13.045583 12.422516 32 H 2.754755 3.846877 4.315884 3.985661 4.819146 33 H 4.122966 4.469652 3.596018 5.447349 5.720116 34 H 2.911699 4.166775 4.690810 4.193667 5.162766 35 H 4.562697 3.810181 4.071620 5.585352 4.972104 36 H 3.379823 2.976936 5.339479 4.165380 3.831246 37 H 4.564295 4.609381 4.327020 5.531769 5.566470 38 H 3.982918 2.873765 4.853448 5.031552 4.185705 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645600 1.083827 3.414257 41 H 3.845930 2.167157 8.856046 3.403839 1.084584 42 H 3.333536 4.594439 7.091796 3.969005 5.093689 43 H 7.559925 8.276311 2.219058 8.913459 9.544026 44 H 5.473020 4.615205 7.990427 5.948509 5.148997 45 H 9.241399 9.482839 2.741000 10.613373 10.831666 46 H 7.261858 6.480070 2.663699 8.514849 7.844603 47 H 11.227890 11.091451 4.656133 12.594749 12.473852 48 H 9.684563 8.681315 4.627465 10.905068 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839980 2.537071 9.741535 0.000000 25 C 2.088525 7.646136 5.229482 7.986517 0.000000 26 C 8.939401 3.032442 11.055537 1.403270 9.159109 27 C 7.953810 3.767316 9.664055 1.403350 7.744063 28 C 9.981800 4.413836 12.143820 2.424843 9.988939 29 C 9.106430 4.950758 10.886210 2.425339 8.704242 30 C 10.060143 5.213950 12.070572 2.799763 9.784973 31 C 11.293124 6.619202 13.329903 4.228706 10.867703 32 H 4.795488 4.234895 4.849376 5.688826 5.923086 33 H 3.249923 3.770151 6.103264 4.606539 3.888858 34 H 2.647203 4.478352 5.146707 5.954904 4.132124 35 H 6.301331 4.867798 5.729045 4.859764 6.449890 36 H 5.962635 5.803598 4.329449 6.373685 6.413097 37 H 6.875155 4.699961 5.951095 5.374568 7.496041 38 H 3.674279 5.579254 5.081115 5.526006 3.134633 39 H 4.565076 7.204161 3.375933 7.306898 4.120056 40 H 4.623815 8.522394 2.163736 9.958533 5.918729 41 H 5.530771 9.387013 2.146142 9.745127 5.218662 42 H 1.080783 6.907161 4.801263 8.224962 3.148450 43 H 7.572778 1.081137 9.801651 2.946189 8.439568 44 H 3.133656 8.477948 5.777590 8.568411 1.081138 45 H 9.124887 2.741992 11.319683 2.164045 9.569433 46 H 7.291774 4.025870 8.741356 2.147403 6.972292 47 H 10.867605 5.080312 13.144908 3.409922 10.934149 48 H 9.404335 5.892109 11.020776 3.410621 8.771582 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811454 6.131355 8.076828 7.509694 8.385239 33 H 5.713144 4.874015 6.801792 6.111531 6.975789 34 H 7.000943 6.394956 8.217646 7.706349 8.531632 35 H 6.181468 4.657352 7.119069 5.837619 6.974673 36 H 7.658882 6.337288 8.712391 7.570749 8.677051 37 H 6.512629 5.579532 7.609809 6.823983 7.748770 38 H 6.866775 5.143710 7.709736 6.217161 7.430237 39 H 8.701440 6.875655 9.571651 7.939876 9.236347 40 H 11.143486 10.181255 12.367786 11.504590 12.536640 41 H 11.132117 9.361618 12.046496 10.424089 11.727617 42 H 9.259557 8.500319 10.384433 9.711331 10.592602 43 H 2.930686 4.310051 4.262440 5.311574 5.294261 44 H 9.743551 8.175429 10.464906 9.016583 10.134610 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289197 3.308206 0.000000 34 H 9.893612 2.581752 1.778910 0.000000 35 H 8.214411 3.061767 4.276264 4.721825 0.000000 36 H 9.952015 2.503468 4.739551 4.525264 1.775950 37 H 9.055400 2.485877 4.903290 4.856035 1.774447 38 H 8.593759 4.033015 2.558945 3.472682 3.479184 39 H 10.375975 4.297632 4.507112 4.625216 3.482584 40 H 13.885988 4.520494 6.126591 4.666469 6.468027 41 H 12.858018 5.795959 6.572172 6.167060 5.527147 42 H 11.873728 4.722311 3.645271 2.546039 6.707203 43 H 6.628722 5.174051 4.587246 5.244095 5.930403 44 H 11.122563 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844852 5.933905 7.029174 6.640088 46 H 4.599549 5.557030 4.369463 5.879689 3.815388 47 H 2.672353 8.959030 7.700920 9.066300 8.134728 48 H 2.673254 8.037760 6.593820 8.230526 6.064144 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111691 4.656195 2.404073 0.000000 40 H 4.982636 6.195483 6.007735 4.953965 0.000000 41 H 4.493344 6.263690 4.740443 2.502964 4.302240 42 H 6.196788 7.013695 4.498563 5.231609 4.217646 43 H 6.850057 5.677421 6.556466 8.259278 9.366138 44 H 7.088531 8.242254 3.653995 4.478603 6.709397 45 H 7.967775 6.712129 7.406418 9.221614 11.201794 46 H 5.509721 4.980404 4.217260 5.846298 9.405232 47 H 9.697579 8.517966 8.747401 10.634813 13.283761 48 H 7.818289 7.244995 6.297541 7.902994 11.829246 41 42 43 44 45 41 H 0.000000 42 H 5.997204 0.000000 43 H 10.429834 7.571169 0.000000 44 H 5.425299 4.165325 9.273955 0.000000 45 H 11.588880 9.324078 2.286483 10.236199 0.000000 46 H 8.331313 7.901353 4.774293 7.375330 4.297798 47 H 13.104164 11.225605 4.721100 11.419165 2.461024 48 H 10.349519 10.099072 6.331083 8.962881 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2640750742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2097704306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1533 431. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000799 -0.000001310 -0.000001014 2 9 0.000000551 -0.000000764 0.000000718 3 9 -0.000000469 0.000000914 0.000001785 4 8 -0.000000352 0.000000599 0.000000410 5 7 0.000000201 -0.000000274 0.000001706 6 7 0.000000014 -0.000000202 -0.000000996 7 7 0.000000023 0.000000255 0.000001880 8 7 0.000000264 -0.000000264 0.000003007 9 7 -0.000000525 0.000000543 -0.000002227 10 6 -0.000000051 0.000000097 0.000000375 11 6 0.000000057 -0.000000149 -0.000000490 12 6 0.000000400 -0.000000515 0.000000844 13 6 -0.000000143 0.000000307 0.000000760 14 6 -0.000000348 0.000000464 -0.000000954 15 6 0.000000282 -0.000000451 -0.000000834 16 6 0.000000130 -0.000000106 0.000000810 17 6 -0.000000545 0.000000949 0.000001007 18 6 0.000000334 -0.000000622 -0.000001306 19 6 0.000000010 0.000000062 0.000001216 20 6 -0.000000659 0.000001172 0.000001334 21 6 0.000000515 -0.000000552 0.000002231 22 6 0.000000702 -0.000001258 -0.000001297 23 6 -0.000000387 0.000000708 0.000001480 24 6 0.000000199 -0.000000369 -0.000001486 25 6 0.000000093 0.000000224 0.000002568 26 6 0.000000354 -0.000000761 -0.000001909 27 6 -0.000000254 0.000000251 -0.000001274 28 6 0.000000192 -0.000000514 -0.000002117 29 6 -0.000000391 0.000000498 -0.000001474 30 6 -0.000000197 0.000000114 -0.000001898 31 6 -0.000000361 0.000000368 -0.000002069 32 1 0.000000279 -0.000000482 -0.000000455 33 1 0.000000413 -0.000000576 0.000000633 34 1 0.000000657 -0.000000919 0.000000761 35 1 -0.000000588 0.000000786 -0.000000963 36 1 -0.000000491 0.000000689 -0.000000708 37 1 -0.000000281 0.000000277 -0.000001550 38 1 -0.000000363 0.000000639 0.000000924 39 1 -0.000000797 0.000001294 0.000000900 40 1 0.000000272 -0.000000280 0.000001310 41 1 -0.000000992 0.000001672 0.000001525 42 1 0.000000785 -0.000000972 0.000002145 43 1 0.000001000 -0.000001679 -0.000001545 44 1 -0.000000236 0.000000669 0.000003016 45 1 0.000000686 -0.000001248 -0.000002102 46 1 -0.000000437 0.000000554 -0.000000967 47 1 0.000000393 -0.000000826 -0.000002416 48 1 -0.000000737 0.000000988 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003016 RMS 0.000001023 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 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 16 17 18 77 DE= -6.37D-12 DEPred=-3.49D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00113 0.00250 0.00355 0.00388 0.00582 Eigenvalues --- 0.00739 0.01015 0.01302 0.01431 0.01517 Eigenvalues --- 0.01812 0.01900 0.01921 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02144 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02200 0.02216 0.02222 Eigenvalues --- 0.02243 0.02244 0.02258 0.02273 0.02383 Eigenvalues --- 0.02465 0.02510 0.02517 0.02806 0.04029 Eigenvalues --- 0.04872 0.05138 0.05260 0.05612 0.05662 Eigenvalues --- 0.05691 0.05801 0.06334 0.06645 0.06923 Eigenvalues --- 0.07903 0.08126 0.08438 0.09179 0.12682 Eigenvalues --- 0.14415 0.15178 0.15641 0.15961 0.15997 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16016 Eigenvalues --- 0.16075 0.16092 0.16328 0.16479 0.17165 Eigenvalues --- 0.17459 0.19816 0.20713 0.21924 0.22140 Eigenvalues --- 0.22669 0.22749 0.23222 0.23902 0.24041 Eigenvalues --- 0.24533 0.24708 0.24918 0.24981 0.25047 Eigenvalues --- 0.25241 0.25699 0.25875 0.26534 0.27361 Eigenvalues --- 0.28316 0.28863 0.29956 0.31455 0.32125 Eigenvalues --- 0.32764 0.33742 0.34223 0.34417 0.34452 Eigenvalues --- 0.34467 0.34607 0.34875 0.35282 0.35342 Eigenvalues --- 0.35367 0.35419 0.35470 0.35524 0.35563 Eigenvalues --- 0.35889 0.35917 0.35972 0.36084 0.36644 Eigenvalues --- 0.37198 0.41312 0.42043 0.42363 0.42822 Eigenvalues --- 0.44030 0.44834 0.45184 0.45475 0.46119 Eigenvalues --- 0.46524 0.46731 0.47303 0.47492 0.47759 Eigenvalues --- 0.49010 0.49369 0.49805 0.49931 0.52438 Eigenvalues --- 0.52938 0.53884 0.55310 0.57131 0.60912 Eigenvalues --- 0.63767 0.66524 1.26744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.87700153D-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: 0.74190 0.25810 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 3.30704 0.00000 -0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 -0.00000 -0.00000 0.00000 -0.00000 1.84538 R7 2.55237 0.00000 -0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 -0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 -0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 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-0.00000 -0.00000 0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 -0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 -0.00000 0.00000 0.00000 -0.00203 D100 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13076 -0.00000 -0.00000 -0.00000 -0.00000 -3.13076 D102 0.02423 -0.00000 -0.00000 -0.00000 -0.00000 0.02423 D103 0.00843 0.00000 -0.00000 -0.00000 -0.00000 0.00843 D104 -3.11977 -0.00000 -0.00000 0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 0.00000 0.00000 3.13242 D106 -0.00570 0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D111 3.12405 -0.00000 0.00000 -0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 -0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 -0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 -0.00000 0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 -0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 -0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 -0.00000 0.00000 -0.00000 -3.14068 D124 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.917353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648153 2.625176 2 9 0 -3.559699 -0.992436 1.760084 3 9 0 -6.957352 -0.900082 -1.465855 4 8 0 -0.770164 0.264007 -1.213826 5 7 0 -2.124565 1.985147 0.756976 6 7 0 1.552758 -1.074002 0.258684 7 7 0 -1.844984 2.693614 -0.358450 8 7 0 -3.712071 3.486056 0.628960 9 7 0 8.602603 0.953112 -1.736095 10 6 0 -1.495269 -0.220707 -0.108240 11 6 0 -0.875456 -1.589144 0.299734 12 6 0 -1.368592 0.791864 1.058050 13 6 0 -2.971495 -0.418790 -0.465682 14 6 0 -0.802946 -2.541036 -0.895491 15 6 0 0.485725 -1.415520 0.911821 16 6 0 -3.933510 -0.789591 0.474199 17 6 0 -3.419592 -0.220214 -1.772639 18 6 0 2.651075 -0.970524 1.080287 19 6 0 -5.275006 -0.957521 0.170304 20 6 0 -4.755521 -0.378295 -2.129781 21 6 0 -3.245039 2.459660 1.321384 22 6 0 2.405817 -1.244599 2.403390 23 6 0 -5.663419 -0.744455 -1.145952 24 6 0 3.937308 -0.573021 0.495446 25 6 0 -2.825500 3.582297 -0.389056 26 6 0 5.135059 -0.651143 1.222394 27 6 0 3.973710 -0.098958 -0.824907 28 6 0 6.336396 -0.258316 0.654179 29 6 0 5.169967 0.295059 -1.404359 30 6 0 6.359054 0.218708 -0.665149 31 6 0 7.595667 0.623358 -1.255852 32 1 0 -1.536789 -2.013755 1.062275 33 1 0 -0.316024 1.058772 1.178606 34 1 0 -1.745621 0.384602 1.994859 35 1 0 -0.130030 -2.139127 -1.654290 36 1 0 -1.793301 -2.675577 -1.338463 37 1 0 -0.428769 -3.517751 -0.577808 38 1 0 -0.977625 1.215334 -1.288370 39 1 0 -2.687364 0.059923 -2.521814 40 1 0 -5.989043 -1.241750 0.934533 41 1 0 -5.094189 -0.222219 -3.148244 42 1 0 -3.669191 2.037163 2.221208 43 1 0 3.088556 -1.220872 3.241341 44 1 0 -2.892466 4.325228 -1.171636 45 1 0 5.134685 -1.033637 2.238206 46 1 0 3.046450 -0.042799 -1.385134 47 1 0 7.259815 -0.322928 1.220681 48 1 0 5.191928 0.663836 -2.424905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762764 4.686071 0.000000 4 O 4.552175 4.266649 6.300787 0.000000 5 N 4.998649 3.454249 6.051558 2.946318 0.000000 6 N 2.562297 5.328984 8.684829 3.058516 4.809303 7 N 5.875039 4.584255 6.346440 2.791039 1.350654 8 N 7.092617 4.621640 5.844511 4.736273 2.188445 9 N 9.346788 12.803516 15.672255 9.412566 11.061313 10 C 3.817807 2.889304 5.669129 1.408206 2.451613 11 C 2.841049 3.113494 6.370367 2.395020 3.813778 12 C 3.594695 2.911619 6.361369 2.407939 1.444322 13 C 4.995608 2.372571 4.137517 2.423177 2.826853 14 C 3.952398 4.129156 6.394901 2.823239 4.996365 15 C 1.750012 4.154998 7.830608 2.986041 4.289771 16 C 5.229889 1.354393 3.594390 3.737145 3.324367 17 C 6.229940 3.618852 3.615534 2.750675 3.597174 18 C 2.537444 6.247905 9.940305 4.300220 5.625590 19 C 6.547654 2.338995 2.347468 4.868423 4.350719 20 C 7.388828 4.115605 2.358203 4.139395 4.565211 21 C 5.880411 3.494057 5.730431 4.168116 1.341335 22 C 1.713244 6.005399 10.136996 5.044502 5.802268 23 C 7.499473 3.596134 1.341947 4.996553 4.857504 24 C 3.976784 7.614482 11.074624 5.077649 6.584750 25 C 7.019088 5.107449 6.190592 3.989449 2.087005 26 C 4.705458 8.718051 12.390120 6.453242 7.737493 27 C 4.965802 8.014533 10.979104 4.773609 6.635873 28 C 6.079603 9.984722 13.477024 7.366510 8.753946 29 C 6.284879 9.374349 12.186223 5.943267 7.793457 30 C 6.760911 10.282524 13.387289 7.150444 8.781489 31 C 8.185867 11.668284 14.634047 8.373651 10.019424 32 H 2.798473 2.371117 6.083931 3.310067 4.053382 33 H 3.250910 3.881624 7.411986 2.561567 2.075275 34 H 3.284141 2.289592 6.386634 3.355848 2.058567 35 H 4.397642 4.973479 6.941403 2.525635 5.177066 36 H 4.823175 3.943871 5.462237 3.115044 5.120835 37 H 3.893234 4.652492 7.089655 3.850033 5.910944 38 H 5.149711 4.564475 6.345363 0.976535 2.468101 39 H 6.423639 4.494784 4.502162 2.329836 3.843656 40 H 6.965190 2.577868 2.610789 5.841185 5.037715 41 H 8.341816 5.199959 2.600252 4.761888 5.379765 42 H 5.772666 3.066446 5.747508 4.831967 2.128979 43 H 2.450476 6.815101 11.098688 6.078083 6.605093 44 H 7.962761 6.108824 6.626744 4.582517 3.128129 45 H 4.438876 8.707619 12.647343 6.961871 8.000239 46 H 4.889546 7.378036 10.040793 3.832757 5.953201 47 H 6.784793 10.853621 14.480277 8.411414 9.675165 48 H 7.108408 9.841156 12.287010 6.096976 8.087107 6 7 8 9 10 6 N 0.000000 7 N 5.110816 0.000000 8 N 6.974931 2.255872 0.000000 9 N 7.601885 10.680793 12.792986 0.000000 10 C 3.186410 2.945874 4.381526 10.295376 0.000000 11 C 2.482595 4.440181 5.823438 10.022039 1.556673 12 C 3.557348 2.418693 3.596482 10.356543 1.549703 13 C 4.628485 3.311734 4.122441 11.724155 1.531746 14 C 3.005603 5.364310 6.863877 10.068765 2.546174 15 C 1.296835 4.891909 6.459641 8.860337 2.528328 16 C 5.497861 4.145837 4.284174 12.848212 2.570581 17 C 5.438703 3.601348 4.426021 12.079371 2.544257 18 C 1.375514 5.975819 7.781673 6.859524 4.378012 19 C 6.829329 5.037401 4.732706 14.137641 3.860945 20 C 6.781087 4.587533 4.861343 13.430082 3.839362 21 C 6.052681 2.199257 1.323277 12.328199 3.505693 22 C 2.314428 6.419237 7.934498 7.769518 4.751328 23 C 7.358995 5.198165 4.985508 14.378782 4.327197 24 C 2.448084 6.695890 8.660654 5.392016 5.477358 25 C 6.424160 1.323671 1.353376 11.803757 4.038714 26 C 3.733689 7.899841 9.784697 4.832200 6.776217 27 C 2.825931 6.470954 8.604492 4.833608 5.517079 28 C 4.868774 8.756386 10.723463 3.509510 7.868779 29 C 4.210017 7.487091 9.654401 3.510851 6.809648 30 C 5.062120 8.574700 10.666670 2.592255 7.886293 31 C 6.456903 9.706554 11.815773 1.163311 9.201878 32 H 3.327791 4.926740 5.930222 10.928881 2.141693 33 H 2.981162 2.715322 4.210340 9.383419 2.164176 34 H 4.002641 3.298404 3.918115 11.014943 2.202748 35 H 2.761473 5.289202 7.048896 9.264313 2.816822 36 H 4.038816 5.458142 6.746715 11.018181 2.762003 37 H 3.255469 6.374546 7.828772 10.143763 3.496915 38 H 3.746634 1.949968 4.038506 9.594268 1.929475 39 H 5.195727 3.510851 4.766109 11.352466 2.706507 40 H 7.573881 5.859361 5.256437 14.995526 4.724818 41 H 7.517619 5.180962 5.470725 13.819467 4.711035 42 H 6.387456 3.226964 2.153227 12.939565 3.905156 43 H 3.358048 7.254069 8.673421 7.739883 5.764674 44 H 7.138453 2.102535 2.148978 11.992764 4.873242 45 H 4.092718 8.327713 10.063916 5.636372 7.079757 46 H 2.448803 5.698085 7.885874 5.655603 4.721157 47 H 5.836099 9.720625 11.629307 3.489109 8.855957 48 H 4.844099 7.609755 9.827116 3.491539 7.132177 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064518 0.000000 15 C 1.502534 2.886593 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839797 4.484746 17 C 3.555465 3.639189 1.395836 3.605890 4.887391 18 C 3.664474 4.389103 5.857279 4.277904 2.217011 19 C 4.446542 4.371328 2.449668 4.862382 5.826288 20 C 4.735356 4.796125 2.440002 4.671592 6.147994 21 C 4.801198 2.524270 3.399104 5.990435 5.394753 22 C 3.912906 4.494807 6.150530 4.781164 2.437364 23 C 5.072287 5.065909 2.795582 5.187932 6.518952 24 C 4.922753 5.507450 6.977042 5.317687 3.577233 25 C 5.569642 3.464566 4.004483 6.468572 6.134711 26 C 6.152840 6.663840 8.283708 6.581568 4.721974 27 C 5.196141 5.734046 6.961839 5.365181 4.112857 28 C 7.342176 7.786709 9.376390 7.653921 5.969577 29 C 6.557537 7.004501 8.226427 6.631596 5.498444 30 C 7.519140 7.938164 9.354429 7.678769 6.297105 31 C 8.892409 9.259616 10.647786 8.982202 7.707600 32 H 1.095045 2.810659 2.633808 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183012 2.614593 34 H 2.743412 1.088863 2.863995 4.219256 3.064689 35 H 2.162488 4.181093 3.527927 1.090928 2.736364 36 H 2.169439 4.236366 2.691277 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733984 38 H 3.224533 2.416168 2.706048 3.780897 3.728756 39 H 3.736786 3.884626 2.130158 3.600132 4.902578 40 H 5.164535 5.049693 3.426873 5.650906 6.477139 41 H 5.617361 5.709759 3.426457 5.372762 7.003109 42 H 4.964587 2.862946 3.706463 6.236111 5.558673 43 H 4.949956 5.355748 7.149096 5.830952 3.498468 44 H 6.419739 4.447285 4.796908 7.182474 6.979194 45 H 6.339405 6.856956 8.567334 6.880972 4.849532 46 H 4.539968 5.114529 6.099379 4.615062 3.703738 47 H 8.284568 8.701645 10.369798 8.625909 6.868584 48 H 7.022302 7.428849 8.464757 6.967699 6.132357 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614895 6.749455 0.000000 19 C 1.385699 2.785894 7.978157 0.000000 20 C 2.761445 1.391849 8.094005 2.428118 0.000000 21 C 3.427732 4.096971 6.825573 4.137980 4.716576 22 C 6.641979 7.240440 1.373270 8.004007 8.519676 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873826 7.706663 1.467802 9.226065 9.082675 25 C 4.591983 4.089784 7.271865 5.188729 4.737235 26 C 9.100435 9.074028 2.508461 10.467579 10.446774 27 C 8.042933 7.454785 2.477650 9.341644 8.830639 28 C 10.285214 10.053368 3.777619 11.642495 11.436584 29 C 9.358352 8.612878 3.757656 10.637010 9.974715 30 C 10.404406 9.850945 4.267310 11.723176 11.226546 31 C 11.743570 11.059594 5.696226 13.045586 12.422515 32 H 2.754756 3.846878 4.315884 3.985663 4.819147 33 H 4.122966 4.469652 3.596023 5.447349 5.720115 34 H 2.911700 4.166776 4.690815 4.193668 5.162767 35 H 4.562694 3.810178 4.071620 5.585348 4.972101 36 H 3.379820 2.976935 5.339479 4.165376 3.831244 37 H 4.564294 4.609381 4.327018 5.531768 5.566469 38 H 3.982918 2.873764 4.853449 5.031552 4.185705 39 H 3.354199 1.084388 6.521953 3.870217 2.150116 40 H 2.154430 3.869676 8.645602 1.083827 3.414257 41 H 3.845930 2.167157 8.856045 3.403839 1.084584 42 H 3.333533 4.594438 7.091801 3.969002 5.093688 43 H 7.559926 8.276309 2.219058 8.913461 9.544025 44 H 5.473017 4.615204 7.990431 5.948507 5.148994 45 H 9.241399 9.482837 2.741000 10.613373 10.831664 46 H 7.261864 6.480073 2.663699 8.514854 7.844604 47 H 11.227891 11.091449 4.656133 12.594750 12.473850 48 H 9.684569 8.681317 4.627466 10.905072 10.006241 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711970 8.829527 0.000000 24 C 7.839989 2.537071 9.741536 0.000000 25 C 2.088525 7.646134 5.229479 7.986525 0.000000 26 C 8.939404 3.032441 11.055537 1.403270 9.159110 27 C 7.953831 3.767317 9.664056 1.403350 7.744086 28 C 9.981806 4.413835 12.143820 2.424843 9.988944 29 C 9.106453 4.950759 10.886212 2.425339 8.704267 30 C 10.060158 5.213950 12.070572 2.799763 9.784989 31 C 11.293142 6.619203 13.329904 4.228707 10.867722 32 H 4.795486 4.234895 4.849378 5.688826 5.923085 33 H 3.249923 3.770150 6.103264 4.606548 3.888858 34 H 2.647203 4.478352 5.146708 5.954911 4.132123 35 H 6.301330 4.867799 5.729041 4.859762 6.449889 36 H 5.962633 5.803599 4.329446 6.373683 6.413096 37 H 6.875154 4.699962 5.951093 5.374564 7.496041 38 H 3.674280 5.579251 5.081114 5.526009 3.134633 39 H 4.565075 7.204159 3.375933 7.306897 4.120055 40 H 4.623813 8.522396 2.163736 9.958536 5.918726 41 H 5.530769 9.387012 2.146142 9.745125 5.218660 42 H 1.080783 6.907162 4.801261 8.224971 3.148450 43 H 7.572778 1.081137 9.801652 2.946189 8.439566 44 H 3.133656 8.477947 5.777588 8.568419 1.081138 45 H 9.124881 2.741990 11.319682 2.164045 9.569426 46 H 7.291802 4.025872 8.741359 2.147403 6.972324 47 H 10.867607 5.080312 13.144908 3.409922 10.934149 48 H 9.404364 5.892111 11.020778 3.410621 8.771616 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811454 6.131354 8.076829 7.509692 8.385239 33 H 5.713146 4.874035 6.801797 6.111551 6.975801 34 H 7.000945 6.394971 8.217650 7.706365 8.531643 35 H 6.181470 4.657343 7.119069 5.837610 6.974668 36 H 7.658884 6.337280 8.712391 7.570741 8.677047 37 H 6.512631 5.579518 7.609808 6.823969 7.748761 38 H 6.866774 5.143722 7.709737 6.217173 7.430244 39 H 8.701437 6.875655 9.571649 7.939877 9.236347 40 H 11.143488 10.181259 12.367789 11.504595 12.536643 41 H 11.132115 9.361617 12.046493 10.424088 11.727615 42 H 9.259560 8.500339 10.384440 9.711353 10.592618 43 H 2.930685 4.310053 4.262440 5.311577 5.294263 44 H 9.743552 8.175452 10.464911 9.016609 10.134627 45 H 1.085437 3.406486 2.134097 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784162 0.000000 33 H 8.289211 3.308205 0.000000 34 H 9.893623 2.581751 1.778910 0.000000 35 H 8.214406 3.061767 4.276266 4.721825 0.000000 36 H 9.952011 2.503467 4.739551 4.525263 1.775950 37 H 9.055391 2.485877 4.903291 4.856034 1.774447 38 H 8.593766 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297633 4.507112 4.625216 3.482582 40 H 13.885991 4.520495 6.126591 4.666470 6.468023 41 H 12.858016 5.795961 6.572171 6.167061 5.527143 42 H 11.873745 4.722309 3.645271 2.546039 6.707201 43 H 6.628724 5.174051 4.587244 5.244095 5.930404 44 H 11.122583 6.856451 4.778224 5.183673 7.046410 45 H 4.583721 6.844853 5.933899 7.029170 6.640095 46 H 4.599549 5.557028 4.369491 5.879708 3.815372 47 H 2.672353 8.959031 7.700921 9.066302 8.134731 48 H 2.673254 8.037758 6.593845 8.230545 6.064130 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975805 4.817492 0.000000 39 H 3.111692 4.656195 2.404073 0.000000 40 H 4.982632 6.195482 6.007734 4.953965 0.000000 41 H 4.493343 6.263689 4.740442 2.502963 4.302240 42 H 6.196785 7.013693 4.498563 5.231608 4.217643 43 H 6.850058 5.677423 6.556463 8.259276 9.366141 44 H 7.088531 8.242253 3.653995 4.478602 6.709394 45 H 7.967780 6.712137 7.406412 9.221611 11.201795 46 H 5.509709 4.980383 4.217279 5.846300 9.405237 47 H 9.697581 8.517968 8.747399 10.634811 13.283762 48 H 7.818277 7.244975 6.297558 7.902995 11.829251 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429833 7.571169 0.000000 44 H 5.425296 4.165325 9.273953 0.000000 45 H 11.588879 9.324073 2.286479 10.236191 0.000000 46 H 8.331312 7.901379 4.774295 7.375362 4.297798 47 H 13.104162 11.225607 4.721099 11.419165 2.461024 48 H 10.349517 10.099100 6.331086 8.962918 4.962791 46 47 48 46 H 0.000000 47 H 4.961973 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865468 0.0629594 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2639485789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2096439286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3488 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1351 251. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000784 -0.000001327 -0.000001034 2 9 0.000000536 -0.000000753 0.000000666 3 9 -0.000000483 0.000000915 0.000001787 4 8 -0.000000378 0.000000607 0.000000358 5 7 0.000000313 -0.000000328 0.000001647 6 7 0.000000060 -0.000000191 -0.000000989 7 7 -0.000000007 0.000000230 0.000001887 8 7 0.000000323 -0.000000163 0.000002872 9 7 -0.000000453 0.000000582 -0.000002258 10 6 -0.000000007 0.000000068 0.000000428 11 6 0.000000056 -0.000000112 -0.000000466 12 6 0.000000369 -0.000000474 0.000000836 13 6 -0.000000129 0.000000309 0.000000751 14 6 -0.000000344 0.000000440 -0.000000958 15 6 0.000000239 -0.000000478 -0.000000806 16 6 0.000000121 -0.000000134 0.000000913 17 6 -0.000000585 0.000000957 0.000000969 18 6 0.000000327 -0.000000624 -0.000001282 19 6 0.000000018 0.000000073 0.000001213 20 6 -0.000000685 0.000001158 0.000001360 21 6 0.000000510 -0.000000560 0.000002252 22 6 0.000000733 -0.000001248 -0.000001324 23 6 -0.000000353 0.000000725 0.000001434 24 6 0.000000149 -0.000000379 -0.000001510 25 6 -0.000000015 0.000000226 0.000002674 26 6 0.000000408 -0.000000772 -0.000001912 27 6 -0.000000248 0.000000280 -0.000001302 28 6 0.000000230 -0.000000500 -0.000002192 29 6 -0.000000328 0.000000511 -0.000001409 30 6 -0.000000116 0.000000140 -0.000001921 31 6 -0.000000593 0.000000281 -0.000001968 32 1 0.000000282 -0.000000482 -0.000000471 33 1 0.000000407 -0.000000573 0.000000636 34 1 0.000000649 -0.000000935 0.000000758 35 1 -0.000000578 0.000000792 -0.000000972 36 1 -0.000000498 0.000000692 -0.000000705 37 1 -0.000000282 0.000000282 -0.000001544 38 1 -0.000000345 0.000000644 0.000000924 39 1 -0.000000773 0.000001287 0.000000908 40 1 0.000000272 -0.000000279 0.000001317 41 1 -0.000000990 0.000001668 0.000001529 42 1 0.000000764 -0.000000975 0.000002184 43 1 0.000001004 -0.000001675 -0.000001550 44 1 -0.000000221 0.000000638 0.000003034 45 1 0.000000678 -0.000001274 -0.000002103 46 1 -0.000000434 0.000000571 -0.000000951 47 1 0.000000364 -0.000000844 -0.000002436 48 1 -0.000000751 0.000001005 -0.000001272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003034 RMS 0.000001024 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 0.000000023 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 17 18 78 DE= 2.68D-11 DEPred=-3.92D-12 R=-6.85D+00 Trust test=-6.85D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00267 0.00344 0.00383 0.00576 Eigenvalues --- 0.00741 0.01013 0.01255 0.01430 0.01517 Eigenvalues --- 0.01812 0.01901 0.01914 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02145 0.02166 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02217 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02273 0.02372 Eigenvalues --- 0.02460 0.02512 0.02517 0.02803 0.04027 Eigenvalues --- 0.04872 0.05119 0.05258 0.05601 0.05662 Eigenvalues --- 0.05691 0.05794 0.06297 0.06626 0.06919 Eigenvalues --- 0.07884 0.08099 0.08413 0.09176 0.12653 Eigenvalues --- 0.14270 0.15118 0.15615 0.15955 0.15997 Eigenvalues --- 0.16000 0.16005 0.16005 0.16010 0.16016 Eigenvalues --- 0.16078 0.16093 0.16325 0.16476 0.17159 Eigenvalues --- 0.17418 0.19817 0.20746 0.21861 0.22138 Eigenvalues --- 0.22650 0.22741 0.23200 0.23878 0.24038 Eigenvalues --- 0.24512 0.24716 0.24918 0.24981 0.25037 Eigenvalues --- 0.25252 0.25703 0.25871 0.26508 0.27348 Eigenvalues --- 0.28318 0.28849 0.29951 0.31452 0.32115 Eigenvalues --- 0.32752 0.33711 0.34229 0.34397 0.34450 Eigenvalues --- 0.34460 0.34605 0.34877 0.35247 0.35342 Eigenvalues --- 0.35366 0.35409 0.35469 0.35525 0.35561 Eigenvalues --- 0.35885 0.35927 0.35968 0.36085 0.36622 Eigenvalues --- 0.37247 0.41237 0.41969 0.42346 0.42814 Eigenvalues --- 0.44130 0.44790 0.45183 0.45499 0.46092 Eigenvalues --- 0.46528 0.46621 0.47215 0.47486 0.47726 Eigenvalues --- 0.49001 0.49375 0.49762 0.49923 0.52422 Eigenvalues --- 0.52916 0.53859 0.55258 0.57174 0.60826 Eigenvalues --- 0.63638 0.66508 1.26650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.90585927D-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= 1.38468512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 -0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 -0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 0.00000 0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 0.00000 0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 0.00000 0.00000 0.00000 0.00000 1.91224 A5 2.26762 0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 0.00000 0.00000 -0.00000 -0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 -0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 0.00000 0.00000 1.90061 A11 1.93644 0.00000 0.00000 -0.00000 -0.00000 1.93644 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 -0.00000 0.00000 0.00000 0.00000 1.92545 A19 1.90862 0.00000 0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 -0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 0.00000 0.00000 0.00000 0.00000 1.88297 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 -0.00000 0.00000 -0.00000 -0.00000 2.03448 A30 1.92139 0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 -0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 -0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A34 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12138 A38 2.17810 0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 A41 2.15559 -0.00000 0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 0.00000 0.00000 0.00000 0.00000 2.13202 A43 2.05654 -0.00000 0.00000 -0.00000 -0.00000 2.05654 A44 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A45 2.00189 -0.00000 0.00000 0.00000 0.00000 2.00190 A46 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A47 2.20737 -0.00000 0.00000 -0.00000 -0.00000 2.20737 A48 2.04880 0.00000 0.00000 -0.00000 -0.00000 2.04880 A49 2.11173 -0.00000 0.00000 -0.00000 -0.00000 2.11173 A50 2.12265 0.00000 0.00000 0.00000 0.00000 2.12265 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 -0.00000 0.00000 0.00000 0.00000 2.12271 A53 2.09364 -0.00000 0.00000 -0.00000 -0.00000 2.09364 A54 1.92734 -0.00000 0.00000 -0.00000 -0.00000 1.92734 A55 2.14107 0.00000 0.00000 0.00000 0.00000 2.14108 A56 2.21474 -0.00000 0.00000 -0.00000 -0.00000 2.21474 A57 1.92171 -0.00000 0.00000 -0.00000 -0.00000 1.92171 A58 2.10959 0.00000 0.00000 0.00000 0.00000 2.10959 A59 2.25182 -0.00000 0.00000 -0.00000 -0.00000 2.25182 A60 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 -0.00000 -0.00000 2.08185 A65 2.07609 -0.00000 0.00000 0.00000 0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 -0.00000 0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 -0.00000 0.00000 -0.00000 -0.00000 2.09917 A71 2.07592 0.00000 0.00000 0.00000 0.00000 2.07593 A72 2.10788 -0.00000 0.00000 -0.00000 -0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A75 2.08969 0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A78 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A79 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A80 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A81 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A82 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D2 -3.12388 -0.00000 0.00000 -0.00000 -0.00000 -3.12388 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.12556 -0.00000 0.00000 -0.00000 -0.00000 3.12555 D5 -2.84883 -0.00000 0.00000 0.00001 0.00001 -2.84883 D6 -0.76456 0.00000 0.00000 0.00001 0.00001 -0.76456 D7 1.34680 0.00000 0.00000 0.00001 0.00001 1.34680 D8 3.00471 -0.00000 0.00000 0.00000 0.00000 3.00471 D9 0.01408 -0.00000 0.00000 -0.00000 -0.00000 0.01408 D10 -1.01428 0.00000 0.00000 -0.00000 -0.00000 -1.01428 D11 1.06399 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-0.00510 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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=-8.548296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648169 2.625177 2 9 0 -3.559695 -0.992421 1.760093 3 9 0 -6.957360 -0.900078 -1.465834 4 8 0 -0.770166 0.263985 -1.213839 5 7 0 -2.124549 1.985149 0.756954 6 7 0 1.552753 -1.074007 0.258687 7 7 0 -1.844965 2.693605 -0.358478 8 7 0 -3.712044 3.486069 0.628930 9 7 0 8.602588 0.953158 -1.736078 10 6 0 -1.495268 -0.220716 -0.108245 11 6 0 -0.875459 -1.589153 0.299739 12 6 0 -1.368583 0.791863 1.058036 13 6 0 -2.971496 -0.418796 -0.465680 14 6 0 -0.802953 -2.541054 -0.895480 15 6 0 0.485722 -1.415529 0.911824 16 6 0 -3.933510 -0.789585 0.474208 17 6 0 -3.419597 -0.220228 -1.772637 18 6 0 2.651071 -0.970532 1.080288 19 6 0 -5.275007 -0.957511 0.170319 20 6 0 -4.755528 -0.378307 -2.129772 21 6 0 -3.245018 2.459674 1.321361 22 6 0 2.405817 -1.244613 2.403391 23 6 0 -5.663424 -0.744453 -1.145938 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825475 3.582295 -0.389090 26 6 0 5.135062 -0.651195 1.222379 27 6 0 3.973694 -0.098897 -0.824882 28 6 0 6.336397 -0.258355 0.654167 29 6 0 5.169949 0.295132 -1.404330 30 6 0 6.359044 0.218731 -0.665138 31 6 0 7.595654 0.623394 -1.255837 32 1 0 -1.536794 -2.013756 1.062283 33 1 0 -0.316012 1.058766 1.178588 34 1 0 -1.745612 0.384611 1.994849 35 1 0 -0.130036 -2.139152 -1.654282 36 1 0 -1.793309 -2.675594 -1.338451 37 1 0 -0.428781 -3.517768 -0.577790 38 1 0 -0.977618 1.215313 -1.288387 39 1 0 -2.687370 0.059899 -2.521816 40 1 0 -5.989043 -1.241730 0.934553 41 1 0 -5.094199 -0.222238 -3.148236 42 1 0 -3.669172 2.037187 2.221189 43 1 0 3.088557 -1.220884 3.241341 44 1 0 -2.892436 4.325220 -1.171674 45 1 0 5.134695 -1.033740 2.238170 46 1 0 3.046428 -0.042700 -1.385095 47 1 0 7.259822 -0.323007 1.220654 48 1 0 5.191902 0.663958 -2.424859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552185 4.266650 6.300787 0.000000 5 N 4.998661 3.454251 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684829 3.058514 4.809289 7 N 5.875051 4.584259 6.346446 2.791038 1.350654 8 N 7.092630 4.621646 5.844518 4.736272 2.188445 9 N 9.346786 12.803501 15.672253 9.412556 11.061270 10 C 3.817814 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370368 2.395020 3.813778 12 C 3.594706 2.911620 6.361369 2.407939 1.444322 13 C 4.995611 2.372571 4.137517 2.423177 2.826854 14 C 3.952393 4.129159 6.394906 2.823238 4.996365 15 C 1.750012 4.154995 7.830608 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229943 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300222 5.625579 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880424 3.494061 5.730433 4.168115 1.341335 22 C 1.713245 6.005395 10.136996 5.044510 5.802269 23 C 7.499473 3.596134 1.341947 4.996552 4.857505 24 C 3.976784 7.614473 11.074622 5.077647 6.584729 25 C 7.019101 5.107454 6.190599 3.989447 2.087004 26 C 4.705459 8.718049 12.390121 6.453249 7.737498 27 C 4.965800 8.014514 10.979100 4.773591 6.635813 28 C 6.079603 9.984717 13.477024 7.366513 8.753941 29 C 6.284877 9.374330 12.186219 5.943250 7.793395 30 C 6.760909 10.282511 13.387288 7.150437 8.781454 31 C 8.185865 11.668270 14.634046 8.373642 10.019384 32 H 2.798471 2.371116 6.083929 3.310068 4.053384 33 H 3.250924 3.881623 7.411986 2.561569 2.075275 34 H 3.284152 2.289591 6.386632 3.355849 2.058567 35 H 4.397637 4.973481 6.941410 2.525633 5.177065 36 H 4.823170 3.943877 5.462243 3.115040 5.120836 37 H 3.893224 4.652494 7.089659 3.850033 5.910944 38 H 5.149720 4.564476 6.345367 0.976535 2.468100 39 H 6.423644 4.494783 4.502162 2.329835 3.843656 40 H 6.965187 2.577867 2.610790 5.841185 5.037717 41 H 8.341818 5.199959 2.600252 4.761887 5.379766 42 H 5.772678 3.066450 5.747507 4.831966 2.128979 43 H 2.450477 6.815096 11.098687 6.078091 6.605096 44 H 7.962773 6.108830 6.626754 4.582515 3.128129 45 H 4.438876 8.707622 12.647344 6.961884 8.000270 46 H 4.889543 7.378011 10.040786 3.832724 5.953113 47 H 6.784794 10.853620 14.480279 8.411422 9.675176 48 H 7.108405 9.841131 12.287005 6.096950 8.087023 6 7 8 9 10 6 N 0.000000 7 N 5.110801 0.000000 8 N 6.974917 2.255872 0.000000 9 N 7.601885 10.680745 12.792931 0.000000 10 C 3.186405 2.945874 4.381527 10.295364 0.000000 11 C 2.482595 4.440181 5.823440 10.022040 1.556673 12 C 3.557336 2.418692 3.596482 10.356512 1.549703 13 C 4.628482 3.311738 4.122445 11.724146 1.531746 14 C 3.005608 5.364309 6.863879 10.068781 2.546174 15 C 1.296835 4.891907 6.459639 8.860337 2.528328 16 C 5.497857 4.145841 4.284180 12.848201 2.570581 17 C 5.438703 3.601352 4.426023 12.079368 2.544257 18 C 1.375514 5.975809 7.781661 6.859523 4.378009 19 C 6.829326 5.037406 4.732713 14.137633 3.860945 20 C 6.781087 4.587537 4.861347 13.430081 3.839362 21 C 6.052667 2.199257 1.323277 12.328151 3.505694 22 C 2.314428 6.419239 7.934499 7.769516 4.751330 23 C 7.358994 5.198170 4.985514 14.378778 4.327197 24 C 2.448084 6.695868 8.660631 5.392015 5.477352 25 C 6.424145 1.323671 1.353376 11.803702 4.038715 26 C 3.733686 7.899846 9.784703 4.832199 6.776219 27 C 2.825936 6.470888 8.604424 4.833608 5.517060 28 C 4.868772 8.756381 10.723457 3.509510 7.868778 29 C 4.210020 7.487022 9.654327 3.510850 6.809629 30 C 5.062120 8.574661 10.666627 2.592255 7.886283 31 C 6.456904 9.706509 11.815723 1.163311 9.201867 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981145 2.715321 4.210339 9.383382 2.164176 34 H 4.002629 3.298404 3.918115 11.014913 2.202748 35 H 2.761478 5.289200 7.048897 9.264329 2.816822 36 H 4.038820 5.458142 6.746719 11.018196 2.762002 37 H 3.255478 6.374545 7.828775 10.143788 3.496915 38 H 3.746626 1.949966 4.038504 9.594244 1.929476 39 H 5.195728 3.510853 4.766109 11.352465 2.706507 40 H 7.573877 5.859366 5.256444 14.995516 4.724819 41 H 7.517620 5.180966 5.470728 13.819470 4.711035 42 H 6.387444 3.226964 2.153227 12.939520 3.905157 43 H 3.358048 7.254072 8.673423 7.739877 5.764677 44 H 7.138438 2.102534 2.148978 11.992704 4.873243 45 H 4.092711 8.327745 10.063951 5.636373 7.079765 46 H 2.448811 5.697985 7.885775 5.655602 4.721127 47 H 5.836096 9.720636 11.629318 3.489109 8.855960 48 H 4.844104 7.609658 9.827013 3.491538 7.132151 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519717 2.521258 0.000000 14 C 1.529680 3.904420 3.064520 0.000000 15 C 1.502534 2.886591 3.852708 2.488742 0.000000 16 C 3.165663 3.069313 1.395114 3.839801 4.484744 17 C 3.555465 3.639189 1.395836 3.605893 4.887392 18 C 3.664474 4.389094 5.857277 4.277907 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735357 4.796125 2.440002 4.671595 6.147995 21 C 4.801199 2.524270 3.399106 5.990437 5.394751 22 C 3.912906 4.494809 6.150531 4.781162 2.437365 23 C 5.072288 5.065909 2.795582 5.187936 6.518952 24 C 4.922753 5.507434 6.977037 5.317693 3.577232 25 C 5.569642 3.464566 4.004487 6.468572 6.134709 26 C 6.152837 6.663844 8.283709 6.581559 4.721971 27 C 5.196145 5.734000 6.961826 5.365210 4.112859 28 C 7.342174 7.786706 9.376389 7.653917 5.969576 29 C 6.557541 7.004455 8.226414 6.631625 5.498446 30 C 7.519141 7.938138 9.354422 7.678782 6.297105 31 C 8.892410 9.259586 10.647778 8.982216 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743411 1.088863 2.863993 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236366 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706051 3.780897 3.728757 39 H 3.736786 3.884625 2.130158 3.600133 4.902580 40 H 5.164535 5.049693 3.426873 5.650910 6.477137 41 H 5.617362 5.709758 3.426457 5.372766 7.003110 42 H 4.964588 2.862947 3.706463 6.236114 5.558672 43 H 4.949956 5.355750 7.149097 5.830950 3.498468 44 H 6.419740 4.447285 4.796912 7.182475 6.979192 45 H 6.339397 6.856979 8.567339 6.880947 4.849526 46 H 4.539976 5.114460 6.099360 4.615110 3.703743 47 H 8.284565 8.701652 10.369801 8.625897 6.868581 48 H 7.022308 7.428787 8.464739 6.967739 6.132360 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427736 4.096971 6.825562 4.137983 4.716576 22 C 6.641977 7.240443 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388809 1.387901 24 C 7.873820 7.706663 1.467802 9.226060 9.082676 25 C 4.591988 4.089788 7.271854 5.188736 4.737240 26 C 9.100434 9.074031 2.508461 10.467579 10.446777 27 C 8.042919 7.454778 2.477650 9.341633 8.830635 28 C 10.285212 10.053371 3.777618 11.642493 11.436586 29 C 9.358337 8.612872 3.757656 10.636999 9.974712 30 C 10.404397 9.850943 4.267309 11.723169 11.226545 31 C 11.743560 11.059591 5.696225 13.045578 12.422515 32 H 2.754754 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469653 3.596011 5.447349 5.720116 34 H 2.911698 4.166774 4.690805 4.193666 5.162764 35 H 4.562698 3.810183 4.071622 5.585354 4.972107 36 H 3.379825 2.976937 5.339481 4.165383 3.831248 37 H 4.564297 4.609382 4.327023 5.531771 5.566471 38 H 3.982920 2.873768 4.853445 5.031554 4.185708 39 H 3.354198 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594437 7.091791 3.969003 5.093686 43 H 7.559924 8.276312 2.219058 8.913458 9.544027 44 H 5.473024 4.615209 7.990419 5.948515 5.149002 45 H 9.241402 9.482842 2.740999 10.613375 10.831668 46 H 7.261844 6.480061 2.663699 8.514839 7.844597 47 H 11.227892 11.091454 4.656133 12.594751 12.473854 48 H 9.684550 8.681308 4.627465 10.905058 10.006236 21 22 23 24 25 21 C 0.000000 22 C 6.842840 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839967 2.537070 9.741534 0.000000 25 C 2.088525 7.646136 5.229486 7.986502 0.000000 26 C 8.939409 3.032443 11.055538 1.403270 9.159116 27 C 7.953769 3.767313 9.664050 1.403350 7.744016 28 C 9.981801 4.413836 12.143821 2.424843 9.988938 29 C 9.106388 4.950755 10.886206 2.425339 8.704192 30 C 10.060120 5.213948 12.070569 2.799762 9.784945 31 C 11.293097 6.619200 13.329901 4.228706 10.867672 32 H 4.795489 4.234895 4.849375 5.688827 5.923087 33 H 3.249923 3.770152 6.103264 4.606527 3.888857 34 H 2.647204 4.478352 5.146706 5.954895 4.132124 35 H 6.301330 4.867798 5.729048 4.859768 6.449889 36 H 5.962636 5.803597 4.329452 6.373689 6.413098 37 H 6.875156 4.699959 5.951097 5.374575 7.496041 38 H 3.674278 5.579255 5.081117 5.525998 3.134631 39 H 4.565074 7.204163 3.375933 7.306898 4.120057 40 H 4.623817 8.522392 2.163736 9.958529 5.918733 41 H 5.530770 9.387015 2.146142 9.745127 5.218665 42 H 1.080783 6.907163 4.801260 8.224951 3.148450 43 H 7.572780 1.081137 9.801651 2.946187 8.439569 44 H 3.133656 8.477949 5.777597 8.568395 1.081138 45 H 9.124914 2.741996 11.319684 2.164045 9.569461 46 H 7.291712 4.025866 8.741349 2.147403 6.972221 47 H 10.867618 5.080314 13.144910 3.409922 10.934161 48 H 9.404274 5.892105 11.020770 3.410621 8.771510 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811451 6.131358 8.076827 7.509697 8.385240 33 H 5.713151 4.873977 6.801792 6.111495 6.975770 34 H 7.000948 6.394929 8.217646 7.706322 8.531618 35 H 6.181460 4.657375 7.119065 5.837641 6.974681 36 H 7.658875 6.337306 8.712387 7.570767 8.677058 37 H 6.512618 5.579562 7.609804 6.824013 7.748782 38 H 6.866779 5.143683 7.709736 6.217134 7.430224 39 H 8.701442 6.875651 9.571653 7.939873 9.236347 40 H 11.143486 10.181247 12.367785 11.504582 12.536635 41 H 11.132118 9.361617 12.046498 10.424088 11.727618 42 H 9.259565 8.500282 10.384435 9.711292 10.592582 43 H 2.930689 4.310045 4.262440 5.311568 5.294257 44 H 9.743558 8.175379 10.464905 9.016529 10.134581 45 H 1.085437 3.406486 2.134098 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411774 2.158956 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289176 3.308206 0.000000 34 H 9.893595 2.581753 1.778910 0.000000 35 H 8.214421 3.061767 4.276262 4.721824 0.000000 36 H 9.952024 2.503468 4.739550 4.525264 1.775950 37 H 9.055414 2.485877 4.903289 4.856035 1.774447 38 H 8.593744 4.033015 2.558944 3.472681 3.479183 39 H 10.375973 4.297631 4.507113 4.625215 3.482586 40 H 13.885982 4.520493 6.126590 4.666467 6.468029 41 H 12.858019 5.795958 6.572172 6.167059 5.527150 42 H 11.873704 4.722312 3.645272 2.546040 6.707203 43 H 6.628718 5.174051 4.587248 5.244096 5.930402 44 H 11.122529 6.856453 4.778223 5.183674 7.046409 45 H 4.583722 6.844845 5.933928 7.029192 6.640068 46 H 4.599548 5.557036 4.369405 5.879648 3.815429 47 H 2.672352 8.959027 7.700930 9.066308 8.134718 48 H 2.673253 8.037764 6.593771 8.230489 6.064176 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817491 0.000000 39 H 3.111691 4.656196 2.404076 0.000000 40 H 4.982639 6.195485 6.007737 4.953965 0.000000 41 H 4.493345 6.263692 4.740446 2.502964 4.302240 42 H 6.196789 7.013696 4.498562 5.231606 4.217644 43 H 6.850057 5.677420 6.556467 8.259280 9.366136 44 H 7.088532 8.242254 3.653994 4.478605 6.709403 45 H 7.967757 6.712100 7.406431 9.221617 11.201795 46 H 5.509752 4.980454 4.217215 5.846290 9.405221 47 H 9.697570 8.517952 8.747407 10.634817 13.283761 48 H 7.818316 7.245037 6.297503 7.902988 11.829236 41 42 43 44 45 41 H 0.000000 42 H 5.997201 0.000000 43 H 10.429836 7.571171 0.000000 44 H 5.425304 4.165325 9.273955 0.000000 45 H 11.588882 9.324106 2.286494 10.236226 0.000000 46 H 8.331309 7.901297 4.774285 7.375255 4.297798 47 H 13.104167 11.225618 4.721103 11.419177 2.461025 48 H 10.349517 10.099017 6.331075 8.962803 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2643957093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2100910587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1333 231. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000802 -0.000001296 -0.000001027 2 9 0.000000543 -0.000000763 0.000000651 3 9 -0.000000420 0.000000916 0.000001803 4 8 -0.000000297 0.000000559 0.000000493 5 7 0.000000426 -0.000000369 0.000001671 6 7 0.000000088 -0.000000155 -0.000001025 7 7 -0.000000101 0.000000203 0.000001924 8 7 0.000000270 -0.000000285 0.000002868 9 7 -0.000000495 0.000000561 -0.000002221 10 6 -0.000000043 0.000000105 0.000000316 11 6 0.000000012 -0.000000122 -0.000000496 12 6 0.000000357 -0.000000491 0.000000876 13 6 -0.000000161 0.000000307 0.000000776 14 6 -0.000000346 0.000000442 -0.000000983 15 6 0.000000246 -0.000000480 -0.000000736 16 6 0.000000091 -0.000000118 0.000000866 17 6 -0.000000528 0.000000936 0.000001019 18 6 0.000000282 -0.000000641 -0.000001301 19 6 0.000000149 0.000000059 0.000001311 20 6 -0.000000652 0.000001186 0.000001323 21 6 0.000000462 -0.000000467 0.000002206 22 6 0.000000740 -0.000001258 -0.000001362 23 6 -0.000000495 0.000000708 0.000001398 24 6 0.000000136 -0.000000374 -0.000001467 25 6 0.000000035 0.000000351 0.000002680 26 6 0.000000394 -0.000000753 -0.000001877 27 6 -0.000000222 0.000000252 -0.000001361 28 6 0.000000207 -0.000000547 -0.000002032 29 6 -0.000000494 0.000000494 -0.000001509 30 6 -0.000000188 0.000000120 -0.000001877 31 6 -0.000000353 0.000000356 -0.000002106 32 1 0.000000289 -0.000000485 -0.000000474 33 1 0.000000427 -0.000000591 0.000000638 34 1 0.000000665 -0.000000903 0.000000760 35 1 -0.000000578 0.000000787 -0.000000977 36 1 -0.000000486 0.000000694 -0.000000701 37 1 -0.000000286 0.000000284 -0.000001538 38 1 -0.000000421 0.000000642 0.000000898 39 1 -0.000000798 0.000001301 0.000000883 40 1 0.000000240 -0.000000282 0.000001299 41 1 -0.000000991 0.000001673 0.000001510 42 1 0.000000809 -0.000000983 0.000002165 43 1 0.000000975 -0.000001704 -0.000001523 44 1 -0.000000221 0.000000638 0.000003038 45 1 0.000000699 -0.000001228 -0.000002103 46 1 -0.000000419 0.000000553 -0.000000954 47 1 0.000000386 -0.000000825 -0.000002413 48 1 -0.000000734 0.000000992 -0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003038 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000028 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 16 17 18 79 DE= -1.55D-11 DEPred=-8.55D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00250 0.00355 0.00381 0.00580 Eigenvalues --- 0.00738 0.01017 0.01297 0.01433 0.01517 Eigenvalues --- 0.01811 0.01901 0.01921 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02145 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02241 0.02244 0.02258 0.02273 0.02382 Eigenvalues --- 0.02463 0.02511 0.02516 0.02807 0.04029 Eigenvalues --- 0.04872 0.05120 0.05262 0.05612 0.05662 Eigenvalues --- 0.05691 0.05803 0.06344 0.06643 0.06928 Eigenvalues --- 0.07901 0.08127 0.08435 0.09179 0.12651 Eigenvalues --- 0.14386 0.15152 0.15597 0.15959 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16010 0.16016 Eigenvalues --- 0.16075 0.16093 0.16330 0.16477 0.17165 Eigenvalues --- 0.17444 0.19829 0.20702 0.21925 0.22139 Eigenvalues --- 0.22670 0.22751 0.23201 0.23891 0.24050 Eigenvalues --- 0.24520 0.24710 0.24918 0.24982 0.25048 Eigenvalues --- 0.25244 0.25702 0.25873 0.26518 0.27357 Eigenvalues --- 0.28323 0.28860 0.29955 0.31451 0.32130 Eigenvalues --- 0.32760 0.33733 0.34227 0.34393 0.34451 Eigenvalues --- 0.34464 0.34606 0.34874 0.35248 0.35341 Eigenvalues --- 0.35365 0.35412 0.35469 0.35524 0.35561 Eigenvalues --- 0.35890 0.35925 0.35973 0.36089 0.36609 Eigenvalues --- 0.37233 0.41292 0.42021 0.42351 0.42821 Eigenvalues --- 0.44073 0.44827 0.45175 0.45485 0.46091 Eigenvalues --- 0.46524 0.46708 0.47253 0.47490 0.47777 Eigenvalues --- 0.49006 0.49385 0.49804 0.49926 0.52428 Eigenvalues --- 0.52914 0.53883 0.55302 0.57172 0.60859 Eigenvalues --- 0.63688 0.66541 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.91610850D-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: 0.39804 0.60196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 0.00000 -0.00000 2.66112 R6 1.84538 0.00000 -0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 -0.00000 0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 -0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 -0.00000 0.00000 -0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 0.00000 2.55751 R15 2.19834 0.00000 -0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 0.00000 -0.00000 2.89458 R19 2.89068 0.00000 -0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 0.00000 -0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 -0.00000 -0.00000 -0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 -0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 0.00000 0.00000 -0.00000 0.00000 2.65148 R48 2.05085 0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 0.00000 0.00000 -0.00000 -0.00000 2.64979 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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=-1.253745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648163 2.625175 2 9 0 -3.559697 -0.992428 1.760089 3 9 0 -6.957356 -0.900079 -1.465844 4 8 0 -0.770165 0.263996 -1.213833 5 7 0 -2.124557 1.985148 0.756966 6 7 0 1.552756 -1.074004 0.258685 7 7 0 -1.844976 2.693609 -0.358464 8 7 0 -3.712058 3.486062 0.628947 9 7 0 8.602596 0.953134 -1.736086 10 6 0 -1.495268 -0.220711 -0.108243 11 6 0 -0.875458 -1.589148 0.299736 12 6 0 -1.368587 0.791864 1.058043 13 6 0 -2.971496 -0.418793 -0.465682 14 6 0 -0.802949 -2.541044 -0.895487 15 6 0 0.485724 -1.415525 0.911822 16 6 0 -3.933510 -0.789588 0.474203 17 6 0 -3.419595 -0.220220 -1.772638 18 6 0 2.651073 -0.970528 1.080287 19 6 0 -5.275006 -0.957515 0.170311 20 6 0 -4.755525 -0.378300 -2.129776 21 6 0 -3.245028 2.459666 1.321375 22 6 0 2.405817 -1.244608 2.403390 23 6 0 -5.663422 -0.744453 -1.145945 24 6 0 3.937305 -0.573021 0.495447 25 6 0 -2.825489 3.582296 -0.389071 26 6 0 5.135060 -0.651163 1.222389 27 6 0 3.973703 -0.098933 -0.824896 28 6 0 6.336396 -0.258330 0.654175 29 6 0 5.169959 0.295090 -1.404346 30 6 0 6.359050 0.218719 -0.665144 31 6 0 7.595661 0.623375 -1.255844 32 1 0 -1.536792 -2.013756 1.062277 33 1 0 -0.316017 1.058769 1.178596 34 1 0 -1.745615 0.384606 1.994854 35 1 0 -0.130032 -2.139139 -1.654287 36 1 0 -1.793305 -2.675584 -1.338459 37 1 0 -0.428775 -3.517759 -0.577801 38 1 0 -0.977622 1.215324 -1.288379 39 1 0 -2.687367 0.059912 -2.521815 40 1 0 -5.989043 -1.241739 0.934543 41 1 0 -5.094195 -0.222227 -3.148240 42 1 0 -3.669180 2.037174 2.221201 43 1 0 3.088556 -1.220881 3.241340 44 1 0 -2.892453 4.325224 -1.171653 45 1 0 5.134689 -1.033678 2.238192 46 1 0 3.046441 -0.042759 -1.385118 47 1 0 7.259817 -0.322958 1.220671 48 1 0 5.191917 0.663887 -2.424886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552180 4.266650 6.300787 0.000000 5 N 4.998655 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328981 8.684829 3.058515 4.809296 7 N 5.875046 4.584256 6.346441 2.791038 1.350654 8 N 7.092624 4.621641 5.844514 4.736273 2.188445 9 N 9.346787 12.803508 15.672254 9.412561 11.061292 10 C 3.817810 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594701 2.911619 6.361369 2.407939 1.444322 13 C 4.995609 2.372571 4.137517 2.423177 2.826854 14 C 3.952395 4.129159 6.394904 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986043 4.289770 16 C 5.229889 1.354393 3.594390 3.737145 3.324368 17 C 6.229942 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247901 9.940305 4.300221 5.625585 19 C 6.547653 2.338995 2.347468 4.868423 4.350719 20 C 7.388829 4.115605 2.358203 4.139395 4.565211 21 C 5.880418 3.494058 5.730433 4.168116 1.341335 22 C 1.713245 6.005396 10.136996 5.044506 5.802269 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614477 11.074623 5.077648 6.584740 25 C 7.019095 5.107451 6.190594 3.989449 2.087005 26 C 4.705459 8.718049 12.390120 6.453245 7.737493 27 C 4.965802 8.014524 10.979103 4.773602 6.635846 28 C 6.079603 9.984718 13.477024 7.366511 8.753941 29 C 6.284878 9.374340 12.186221 5.943260 7.793429 30 C 6.760910 10.282517 13.387289 7.150441 8.781472 31 C 8.185866 11.668277 14.634047 8.373647 10.019405 32 H 2.798472 2.371117 6.083929 3.310067 4.053383 33 H 3.250918 3.881623 7.411986 2.561568 2.075275 34 H 3.284146 2.289592 6.386633 3.355848 2.058567 35 H 4.397639 4.973481 6.941408 2.525634 5.177066 36 H 4.823172 3.943875 5.462241 3.115041 5.120835 37 H 3.893229 4.652493 7.089657 3.850033 5.910944 38 H 5.149717 4.564475 6.345364 0.976535 2.468101 39 H 6.423641 4.494783 4.502162 2.329836 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341816 5.199959 2.600252 4.761888 5.379766 42 H 5.772671 3.066448 5.747509 4.831967 2.128979 43 H 2.450476 6.815098 11.098687 6.078088 6.605095 44 H 7.962768 6.108825 6.626747 4.582516 3.128129 45 H 4.438876 8.707619 12.647343 6.961877 8.000249 46 H 4.889545 7.378025 10.040791 3.832743 5.953163 47 H 6.784793 10.853619 14.480278 8.411417 9.675167 48 H 7.108407 9.841145 12.287009 6.096965 8.087070 6 7 8 9 10 6 N 0.000000 7 N 5.110809 0.000000 8 N 6.974924 2.255872 0.000000 9 N 7.601885 10.680771 12.792960 0.000000 10 C 3.186408 2.945874 4.381527 10.295370 0.000000 11 C 2.482595 4.440181 5.823439 10.022039 1.556673 12 C 3.557342 2.418693 3.596482 10.356527 1.549703 13 C 4.628483 3.311735 4.122443 11.724151 1.531746 14 C 3.005606 5.364309 6.863878 10.068772 2.546174 15 C 1.296835 4.891909 6.459640 8.860337 2.528328 16 C 5.497859 4.145838 4.284176 12.848207 2.570581 17 C 5.438703 3.601349 4.426022 12.079370 2.544257 18 C 1.375514 5.975815 7.781667 6.859523 4.378010 19 C 6.829327 5.037402 4.732709 14.137637 3.860945 20 C 6.781088 4.587534 4.861345 13.430082 3.839362 21 C 6.052674 2.199257 1.323277 12.328175 3.505694 22 C 2.314428 6.419239 7.934499 7.769517 4.751329 23 C 7.358995 5.198166 4.985511 14.378781 4.327197 24 C 2.448084 6.695880 8.660643 5.392016 5.477355 25 C 6.424153 1.323671 1.353376 11.803731 4.038715 26 C 3.733688 7.899842 9.784697 4.832199 6.776217 27 C 2.825933 6.470926 8.604463 4.833608 5.517070 28 C 4.868773 8.756383 10.723458 3.509510 7.868778 29 C 4.210018 7.487061 9.654368 3.510850 6.809639 30 C 5.062120 8.574682 10.666650 2.592254 7.886288 31 C 6.456903 9.706533 11.815749 1.163311 9.201873 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981153 2.715322 4.210340 9.383400 2.164176 34 H 4.002634 3.298404 3.918115 11.014927 2.202748 35 H 2.761476 5.289201 7.048897 9.264320 2.816822 36 H 4.038817 5.458141 6.746717 11.018188 2.762002 37 H 3.255474 6.374545 7.828773 10.143775 3.496915 38 H 3.746631 1.949967 4.038506 9.594257 1.929475 39 H 5.195728 3.510851 4.766110 11.352466 2.706507 40 H 7.573879 5.859362 5.256439 14.995521 4.724819 41 H 7.517620 5.180963 5.470727 13.819469 4.711035 42 H 6.387450 3.226964 2.153227 12.939542 3.905157 43 H 3.358048 7.254072 8.673423 7.739881 5.764676 44 H 7.138446 2.102534 2.148978 11.992737 4.873242 45 H 4.092715 8.327725 10.063928 5.636372 7.079760 46 H 2.448806 5.698043 7.885832 5.655602 4.721144 47 H 5.836098 9.720627 11.629308 3.489109 8.855957 48 H 4.844101 7.609713 9.827072 3.491539 7.132166 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064519 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484745 17 C 3.555465 3.639189 1.395836 3.605892 4.887391 18 C 3.664474 4.389099 5.857278 4.277905 2.217011 19 C 4.446543 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796125 2.440002 4.671593 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394752 22 C 3.912906 4.494808 6.150531 4.781163 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518952 24 C 4.922753 5.507442 6.977040 5.317690 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152839 6.663840 8.283708 6.581565 4.721973 27 C 5.196142 5.734025 6.961834 5.365193 4.112858 28 C 7.342175 7.786705 9.376389 7.653920 5.969577 29 C 6.557539 7.004479 8.226421 6.631608 5.498445 30 C 7.519140 7.938151 9.354426 7.678775 6.297105 31 C 8.892409 9.259601 10.647782 8.982208 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743411 1.088863 2.863995 4.219256 3.064687 35 H 2.162488 4.181092 3.527930 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416168 2.706049 3.780897 3.728757 39 H 3.736785 3.884626 2.130158 3.600132 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236113 5.558672 43 H 4.949956 5.355749 7.149096 5.830951 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979194 45 H 6.339402 6.856964 8.567336 6.880962 4.849530 46 H 4.539971 5.114499 6.099371 4.615081 3.703740 47 H 8.284567 8.701645 10.369799 8.625905 6.868583 48 H 7.022304 7.428821 8.464749 6.967716 6.132358 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614893 6.749456 0.000000 19 C 1.385699 2.785894 7.978155 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096972 6.825567 4.137981 4.716577 22 C 6.641978 7.240442 1.373270 8.004006 8.519677 23 C 2.370551 2.387953 8.610345 1.388810 1.387901 24 C 7.873822 7.706663 1.467802 9.226063 9.082676 25 C 4.591984 4.089786 7.271860 5.188731 4.737237 26 C 9.100434 9.074030 2.508461 10.467578 10.446776 27 C 8.042927 7.454782 2.477650 9.341639 8.830638 28 C 10.285212 10.053369 3.777619 11.642493 11.436585 29 C 9.358345 8.612876 3.757656 10.637005 9.974715 30 C 10.404402 9.850944 4.267309 11.723173 11.226546 31 C 11.743565 11.059593 5.696226 13.045582 12.422515 32 H 2.754755 3.846877 4.315884 3.985661 4.819145 33 H 4.122965 4.469652 3.596017 5.447349 5.720116 34 H 2.911699 4.166775 4.690809 4.193667 5.162766 35 H 4.562697 3.810181 4.071620 5.585352 4.972105 36 H 3.379823 2.976935 5.339479 4.165381 3.831246 37 H 4.564296 4.609381 4.327020 5.531770 5.566470 38 H 3.982918 2.873765 4.853448 5.031552 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645600 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594439 7.091795 3.969004 5.093689 43 H 7.559925 8.276311 2.219058 8.913459 9.544026 44 H 5.473019 4.615205 7.990426 5.948509 5.148997 45 H 9.241399 9.482839 2.741000 10.613373 10.831666 46 H 7.261855 6.480069 2.663699 8.514848 7.844602 47 H 11.227890 11.091451 4.656133 12.594749 12.473852 48 H 9.684561 8.681314 4.627465 10.905066 10.006240 21 22 23 24 25 21 C 0.000000 22 C 6.842839 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839978 2.537071 9.741535 0.000000 25 C 2.088525 7.646136 5.229481 7.986515 0.000000 26 C 8.939403 3.032442 11.055537 1.403270 9.159111 27 C 7.953803 3.767315 9.664054 1.403350 7.744056 28 C 9.981801 4.413836 12.143820 2.424843 9.988939 29 C 9.106424 4.950758 10.886210 2.425339 8.704235 30 C 10.060139 5.213950 12.070571 2.799763 9.784969 31 C 11.293120 6.619202 13.329902 4.228706 10.867699 32 H 4.795488 4.234895 4.849376 5.688826 5.923086 33 H 3.249923 3.770152 6.103264 4.606537 3.888858 34 H 2.647203 4.478351 5.146707 5.954902 4.132124 35 H 6.301331 4.867798 5.729046 4.859765 6.449889 36 H 5.962635 5.803598 4.329450 6.373686 6.413096 37 H 6.875155 4.699960 5.951095 5.374569 7.496041 38 H 3.674279 5.579254 5.081115 5.526005 3.134632 39 H 4.565076 7.204161 3.375933 7.306898 4.120056 40 H 4.623814 8.522393 2.163736 9.958532 5.918728 41 H 5.530771 9.387013 2.146142 9.745127 5.218662 42 H 1.080783 6.907161 4.801262 8.224960 3.148450 43 H 7.572779 1.081137 9.801651 2.946188 8.439569 44 H 3.133656 8.477949 5.777590 8.568409 1.081138 45 H 9.124892 2.741992 11.319683 2.164045 9.569439 46 H 7.291763 4.025870 8.741355 2.147403 6.972281 47 H 10.867608 5.080312 13.144909 3.409922 10.934152 48 H 9.404325 5.892109 11.020775 3.410621 8.771570 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718336 2.451801 2.452316 1.428944 32 H 6.811453 6.131355 8.076828 7.509694 8.385239 33 H 5.713145 4.874008 6.801792 6.111525 6.975785 34 H 7.000944 6.394951 8.217645 7.706345 8.531629 35 H 6.181466 4.657356 7.119068 5.837623 6.974674 36 H 7.658881 6.337291 8.712390 7.570752 8.677052 37 H 6.512627 5.579537 7.609808 6.823988 7.748772 38 H 6.866776 5.143706 7.709737 6.217157 7.430235 39 H 8.701440 6.875654 9.571651 7.939876 9.236347 40 H 11.143486 10.181254 12.367786 11.504589 12.536639 41 H 11.132117 9.361618 12.046496 10.424089 11.727617 42 H 9.259559 8.500313 10.384434 9.711325 10.592599 43 H 2.930686 4.310050 4.262440 5.311573 5.294261 44 H 9.743553 8.175421 10.464907 9.016575 10.134606 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877251 1.085265 3.411774 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158023 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289193 3.308206 0.000000 34 H 9.893609 2.581752 1.778910 0.000000 35 H 8.214412 3.061767 4.276264 4.721825 0.000000 36 H 9.952017 2.503468 4.739551 4.525264 1.775950 37 H 9.055402 2.485877 4.903290 4.856034 1.774447 38 H 8.593756 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297632 4.507113 4.625216 3.482584 40 H 13.885986 4.520494 6.126591 4.666469 6.468027 41 H 12.858018 5.795959 6.572172 6.167061 5.527147 42 H 11.873724 4.722311 3.645271 2.546039 6.707203 43 H 6.628721 5.174051 4.587247 5.244095 5.930403 44 H 11.122559 6.856451 4.778224 5.183673 7.046409 45 H 4.583721 6.844851 5.933909 7.029177 6.640084 46 H 4.599548 5.557031 4.369453 5.879681 3.815395 47 H 2.672352 8.959029 7.700922 9.066301 8.134726 48 H 2.673253 8.037760 6.593812 8.230519 6.064150 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975804 4.817492 0.000000 39 H 3.111691 4.656195 2.404074 0.000000 40 H 4.982636 6.195484 6.007735 4.953965 0.000000 41 H 4.493344 6.263690 4.740443 2.502964 4.302240 42 H 6.196788 7.013695 4.498563 5.231608 4.217645 43 H 6.850057 5.677421 6.556467 8.259278 9.366138 44 H 7.088530 8.242253 3.653995 4.478603 6.709397 45 H 7.967771 6.712124 7.406420 9.221614 11.201794 46 H 5.509727 4.980413 4.217253 5.846297 9.405230 47 H 9.697578 8.517964 8.747402 10.634814 13.283761 48 H 7.818293 7.245002 6.297535 7.902993 11.829244 41 42 43 44 45 41 H 0.000000 42 H 5.997204 0.000000 43 H 10.429834 7.571169 0.000000 44 H 5.425299 4.165325 9.273956 0.000000 45 H 11.588880 9.324083 2.286485 10.236204 0.000000 46 H 8.331312 7.901343 4.774291 7.375318 4.297798 47 H 13.104164 11.225607 4.721100 11.419168 2.461024 48 H 10.349518 10.099063 6.331082 8.962869 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305828 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865466 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2641750071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2098703576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1333 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2819 2524. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 3 cycles NFock= 3 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 0.000000786 -0.000001315 -0.000001019 2 9 0.000000543 -0.000000758 0.000000674 3 9 -0.000000451 0.000000917 0.000001792 4 8 -0.000000364 0.000000612 0.000000408 5 7 0.000000454 -0.000000279 0.000001465 6 7 0.000000116 -0.000000176 -0.000000962 7 7 -0.000000160 0.000000223 0.000002042 8 7 0.000000230 -0.000000057 0.000002829 9 7 -0.000000518 0.000000561 -0.000002227 10 6 -0.000000013 0.000000119 0.000000387 11 6 0.000000083 -0.000000142 -0.000000473 12 6 0.000000345 -0.000000446 0.000000854 13 6 -0.000000109 0.000000300 0.000000766 14 6 -0.000000353 0.000000445 -0.000000945 15 6 0.000000200 -0.000000480 -0.000000799 16 6 0.000000113 -0.000000134 0.000000927 17 6 -0.000000586 0.000000953 0.000000941 18 6 0.000000395 -0.000000615 -0.000001256 19 6 0.000000005 0.000000070 0.000001187 20 6 -0.000000696 0.000001160 0.000001358 21 6 0.000000538 -0.000000645 0.000002297 22 6 0.000000744 -0.000001233 -0.000001431 23 6 -0.000000369 0.000000722 0.000001445 24 6 0.000000099 -0.000000385 -0.000001506 25 6 0.000000149 0.000000154 0.000002612 26 6 0.000000287 -0.000000779 -0.000001945 27 6 -0.000000259 0.000000236 -0.000001191 28 6 0.000000203 -0.000000583 -0.000001990 29 6 -0.000000577 0.000000514 -0.000001526 30 6 -0.000000247 0.000000091 -0.000001841 31 6 -0.000000168 0.000000420 -0.000002166 32 1 0.000000274 -0.000000483 -0.000000461 33 1 0.000000404 -0.000000590 0.000000634 34 1 0.000000650 -0.000000932 0.000000774 35 1 -0.000000575 0.000000796 -0.000000979 36 1 -0.000000505 0.000000688 -0.000000715 37 1 -0.000000281 0.000000275 -0.000001549 38 1 -0.000000366 0.000000627 0.000000920 39 1 -0.000000781 0.000001293 0.000000898 40 1 0.000000270 -0.000000278 0.000001317 41 1 -0.000000979 0.000001670 0.000001534 42 1 0.000000740 -0.000001002 0.000002233 43 1 0.000000982 -0.000001685 -0.000001548 44 1 -0.000000247 0.000000655 0.000003045 45 1 0.000000704 -0.000001269 -0.000002106 46 1 -0.000000409 0.000000581 -0.000000963 47 1 0.000000417 -0.000000843 -0.000002427 48 1 -0.000000717 0.000001027 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003045 RMS 0.000001025 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 0.000000032 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 16 17 18 80 DE= -3.00D-11 DEPred=-1.25D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00270 0.00344 0.00383 0.00576 Eigenvalues --- 0.00741 0.01012 0.01241 0.01431 0.01517 Eigenvalues --- 0.01811 0.01901 0.01914 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02146 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02217 0.02222 Eigenvalues --- 0.02241 0.02244 0.02258 0.02273 0.02375 Eigenvalues --- 0.02461 0.02511 0.02523 0.02804 0.04025 Eigenvalues --- 0.04871 0.05103 0.05258 0.05597 0.05661 Eigenvalues --- 0.05691 0.05792 0.06292 0.06619 0.06927 Eigenvalues --- 0.07883 0.08092 0.08413 0.09176 0.12638 Eigenvalues --- 0.14270 0.15100 0.15595 0.15954 0.15997 Eigenvalues --- 0.16000 0.16005 0.16005 0.16011 0.16016 Eigenvalues --- 0.16073 0.16093 0.16322 0.16475 0.17153 Eigenvalues --- 0.17397 0.19814 0.20756 0.21831 0.22129 Eigenvalues --- 0.22635 0.22733 0.23190 0.23881 0.24029 Eigenvalues --- 0.24501 0.24709 0.24919 0.24981 0.25043 Eigenvalues --- 0.25247 0.25701 0.25870 0.26491 0.27346 Eigenvalues --- 0.28329 0.28847 0.29948 0.31451 0.32106 Eigenvalues --- 0.32749 0.33696 0.34226 0.34395 0.34450 Eigenvalues --- 0.34462 0.34603 0.34874 0.35255 0.35342 Eigenvalues --- 0.35366 0.35395 0.35466 0.35525 0.35559 Eigenvalues --- 0.35892 0.35953 0.35970 0.36088 0.36621 Eigenvalues --- 0.37243 0.41270 0.42144 0.42348 0.42813 Eigenvalues --- 0.44015 0.44781 0.45153 0.45492 0.46040 Eigenvalues --- 0.46518 0.46588 0.47146 0.47489 0.47739 Eigenvalues --- 0.49015 0.49383 0.49730 0.49924 0.52441 Eigenvalues --- 0.52849 0.53854 0.55250 0.57191 0.60801 Eigenvalues --- 0.63573 0.66507 1.26682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.25743222D-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= 1.57132115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 0.00000 0.00000 0.00000 0.00000 2.55943 R4 2.53591 -0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 -0.00000 0.00000 0.00000 0.00000 2.66112 R6 1.84538 -0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 -0.00000 0.00000 -0.00000 -0.00000 2.72937 R9 2.53476 0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 0.00000 0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 -0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61859 0.00000 0.00000 0.00000 0.00000 2.61859 R30 2.63021 -0.00000 0.00000 -0.00000 -0.00000 2.63021 R31 2.04920 0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 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0.02424 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11977 0.00000 0.00000 0.00000 0.00000 -3.11976 D105 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 0.00000 0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 0.00000 -0.00000 -0.00000 -0.00432 D110 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D111 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D112 -0.01105 -0.00000 0.00000 -0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D116 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D119 3.13365 -0.00000 0.00000 -0.00000 -0.00000 3.13365 D120 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00511 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 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=-7.523210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648169 2.625179 2 9 0 -3.559695 -0.992417 1.760095 3 9 0 -6.957360 -0.900080 -1.465832 4 8 0 -0.770166 0.263982 -1.213840 5 7 0 -2.124548 1.985150 0.756950 6 7 0 1.552753 -1.074006 0.258688 7 7 0 -1.844964 2.693604 -0.358483 8 7 0 -3.712043 3.486069 0.628922 9 7 0 8.602587 0.953163 -1.736076 10 6 0 -1.495267 -0.220717 -0.108245 11 6 0 -0.875460 -1.589153 0.299741 12 6 0 -1.368582 0.791865 1.058034 13 6 0 -2.971496 -0.418797 -0.465680 14 6 0 -0.802954 -2.541056 -0.895476 15 6 0 0.485722 -1.415529 0.911826 16 6 0 -3.933510 -0.789584 0.474209 17 6 0 -3.419598 -0.220232 -1.772636 18 6 0 2.651071 -0.970532 1.080289 19 6 0 -5.275007 -0.957510 0.170321 20 6 0 -4.755528 -0.378311 -2.129772 21 6 0 -3.245017 2.459676 1.321355 22 6 0 2.405818 -1.244614 2.403391 23 6 0 -5.663424 -0.744455 -1.145936 24 6 0 3.937302 -0.573021 0.495449 25 6 0 -2.825473 3.582294 -0.389097 26 6 0 5.135064 -0.651210 1.222374 27 6 0 3.973691 -0.098881 -0.824876 28 6 0 6.336399 -0.258370 0.654162 29 6 0 5.169946 0.295150 -1.404323 30 6 0 6.359044 0.218734 -0.665137 31 6 0 7.595654 0.623397 -1.255836 32 1 0 -1.536794 -2.013754 1.062286 33 1 0 -0.316011 1.058768 1.178585 34 1 0 -1.745611 0.384615 1.994848 35 1 0 -0.130036 -2.139156 -1.654279 36 1 0 -1.793310 -2.675596 -1.338447 37 1 0 -0.428782 -3.517769 -0.577785 38 1 0 -0.977618 1.215311 -1.288390 39 1 0 -2.687370 0.059894 -2.521817 40 1 0 -5.989043 -1.241727 0.934556 41 1 0 -5.094200 -0.222244 -3.148235 42 1 0 -3.669172 2.037190 2.221184 43 1 0 3.088558 -1.220884 3.241341 44 1 0 -2.892435 4.325218 -1.171683 45 1 0 5.134699 -1.033769 2.238160 46 1 0 3.046423 -0.042672 -1.385084 47 1 0 7.259826 -0.323034 1.220644 48 1 0 5.191896 0.663988 -2.424848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449753 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552186 4.266650 6.300787 0.000000 5 N 4.998664 3.454251 6.051560 2.946317 0.000000 6 N 2.562297 5.328978 8.684828 3.058513 4.809288 7 N 5.875054 4.584259 6.346447 2.791037 1.350654 8 N 7.092633 4.621645 5.844517 4.736271 2.188445 9 N 9.346786 12.803500 15.672253 9.412555 11.061266 10 C 3.817815 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594709 2.911619 6.361369 2.407939 1.444322 13 C 4.995612 2.372571 4.137517 2.423177 2.826854 14 C 3.952392 4.129160 6.394906 2.823237 4.996365 15 C 1.750012 4.154995 7.830608 2.986045 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324369 17 C 6.229944 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247898 9.940304 4.300222 5.625580 19 C 6.547654 2.338995 2.347468 4.868423 4.350721 20 C 7.388830 4.115605 2.358203 4.139394 4.565212 21 C 5.880427 3.494060 5.730433 4.168114 1.341335 22 C 1.713245 6.005395 10.136996 5.044511 5.802272 23 C 7.499473 3.596134 1.341947 4.996553 4.857506 24 C 3.976783 7.614472 11.074622 5.077646 6.584728 25 C 7.019103 5.107454 6.190600 3.989447 2.087004 26 C 4.705459 8.718050 12.390121 6.453251 7.737505 27 C 4.965799 8.014510 10.979099 4.773587 6.635802 28 C 6.079603 9.984718 13.477025 7.366515 8.753946 29 C 6.284876 9.374326 12.186217 5.943246 7.793384 30 C 6.760909 10.282510 13.387287 7.150437 8.781451 31 C 8.185865 11.668269 14.634045 8.373641 10.019381 32 H 2.798471 2.371117 6.083928 3.310068 4.053384 33 H 3.250927 3.881623 7.411986 2.561569 2.075275 34 H 3.284154 2.289591 6.386632 3.355849 2.058567 35 H 4.397636 4.973482 6.941410 2.525634 5.177065 36 H 4.823170 3.943878 5.462243 3.115039 5.120836 37 H 3.893223 4.652494 7.089658 3.850033 5.910944 38 H 5.149722 4.564476 6.345367 0.976535 2.468099 39 H 6.423644 4.494783 4.502162 2.329835 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037718 41 H 8.341818 5.199959 2.600252 4.761888 5.379767 42 H 5.772681 3.066449 5.747506 4.831965 2.128979 43 H 2.450477 6.815097 11.098687 6.078092 6.605099 44 H 7.962775 6.108829 6.626755 4.582514 3.128129 45 H 4.438877 8.707625 12.647344 6.961888 8.000283 46 H 4.889542 7.378006 10.040784 3.832716 5.953093 47 H 6.784794 10.853622 14.480280 8.411425 9.675185 48 H 7.108404 9.841127 12.287003 6.096944 8.087006 6 7 8 9 10 6 N 0.000000 7 N 5.110799 0.000000 8 N 6.974915 2.255872 0.000000 9 N 7.601886 10.680741 12.792926 0.000000 10 C 3.186404 2.945874 4.381527 10.295363 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557335 2.418692 3.596482 10.356509 1.549703 13 C 4.628481 3.311738 4.122444 11.724146 1.531746 14 C 3.005609 5.364309 6.863879 10.068783 2.546174 15 C 1.296835 4.891907 6.459639 8.860337 2.528328 16 C 5.497856 4.145841 4.284179 12.848200 2.570581 17 C 5.438702 3.601353 4.426022 12.079368 2.544257 18 C 1.375514 5.975809 7.781662 6.859523 4.378009 19 C 6.829326 5.037407 4.732712 14.137632 3.860945 20 C 6.781087 4.587539 4.861346 13.430081 3.839362 21 C 6.052666 2.199257 1.323277 12.328147 3.505693 22 C 2.314428 6.419241 7.934502 7.769515 4.751331 23 C 7.358993 5.198171 4.985514 14.378778 4.327197 24 C 2.448084 6.695867 8.660630 5.392015 5.477351 25 C 6.424144 1.323671 1.353376 11.803697 4.038715 26 C 3.733684 7.899853 9.784711 4.832200 6.776221 27 C 2.825937 6.470876 8.604412 4.833608 5.517056 28 C 4.868771 8.756386 10.723463 3.509510 7.868779 29 C 4.210021 7.487010 9.654314 3.510850 6.809626 30 C 5.062120 8.574658 10.666624 2.592255 7.886282 31 C 6.456904 9.706506 11.815719 1.163311 9.201866 32 H 3.327792 4.926741 5.930225 10.928883 2.141693 33 H 2.981143 2.715321 4.210339 9.383379 2.164176 34 H 4.002628 3.298404 3.918116 11.014910 2.202748 35 H 2.761478 5.289200 7.048896 9.264331 2.816822 36 H 4.038820 5.458141 6.746717 11.018198 2.762002 37 H 3.255479 6.374545 7.828774 10.143792 3.496915 38 H 3.746625 1.949966 4.038503 9.594242 1.929476 39 H 5.195727 3.510854 4.766108 11.352465 2.706507 40 H 7.573877 5.859367 5.256444 14.995515 4.724819 41 H 7.517619 5.180967 5.470728 13.819470 4.711035 42 H 6.387444 3.226964 2.153227 12.939517 3.905156 43 H 3.358048 7.254074 8.673426 7.739876 5.764678 44 H 7.138436 2.102534 2.148978 11.992699 4.873243 45 H 4.092709 8.327758 10.063967 5.636373 7.079769 46 H 2.448814 5.697963 7.885754 5.655603 4.721120 47 H 5.836095 9.720645 11.629330 3.489109 8.855963 48 H 4.844105 7.609639 9.826993 3.491539 7.132146 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886591 3.852707 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839801 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389095 5.857277 4.277906 2.217011 19 C 4.446543 4.371328 2.449668 4.862386 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394751 22 C 3.912906 4.494811 6.150532 4.781161 2.437365 23 C 5.072287 5.065909 2.795582 5.187935 6.518951 24 C 4.922753 5.507433 6.977037 5.317693 3.577232 25 C 5.569642 3.464565 4.004487 6.468572 6.134709 26 C 6.152835 6.663849 8.283710 6.581555 4.721970 27 C 5.196146 5.733991 6.961824 5.365215 4.112860 28 C 7.342173 7.786709 9.376390 7.653914 5.969575 29 C 6.557542 7.004447 8.226411 6.631630 5.498446 30 C 7.519141 7.938136 9.354421 7.678783 6.297105 31 C 8.892410 9.259584 10.647778 8.982218 7.707600 32 H 1.095045 2.810661 2.633806 2.156247 2.114494 33 H 2.845493 1.092554 3.455200 4.183010 2.614590 34 H 2.743412 1.088863 2.863994 4.219256 3.064686 35 H 2.162488 4.181091 3.527931 1.090928 2.736364 36 H 2.169440 4.236366 2.691280 1.093220 3.441727 37 H 2.165441 4.704474 4.010186 1.093115 2.733985 38 H 3.224533 2.416167 2.706050 3.780897 3.728757 39 H 3.736785 3.884626 2.130158 3.600132 4.902580 40 H 5.164535 5.049693 3.426873 5.650910 6.477137 41 H 5.617361 5.709759 3.426457 5.372765 7.003110 42 H 4.964588 2.862947 3.706462 6.236114 5.558672 43 H 4.949956 5.355752 7.149098 5.830949 3.498468 44 H 6.419739 4.447285 4.796912 7.182474 6.979192 45 H 6.339395 6.856989 8.567341 6.880938 4.849524 46 H 4.539979 5.114445 6.099355 4.615121 3.703744 47 H 8.284563 8.701659 10.369803 8.625892 6.868580 48 H 7.022310 7.428775 8.464735 6.967748 6.132361 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614891 6.749456 0.000000 19 C 1.385700 2.785894 7.978153 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427735 4.096971 6.825562 4.137982 4.716576 22 C 6.641977 7.240444 1.373270 8.004005 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873819 7.706662 1.467802 9.226060 9.082675 25 C 4.591988 4.089788 7.271854 5.188736 4.737241 26 C 9.100435 9.074032 2.508461 10.467579 10.446778 27 C 8.042917 7.454776 2.477650 9.341631 8.830634 28 C 10.285212 10.053371 3.777618 11.642494 11.436587 29 C 9.358335 8.612870 3.757656 10.636997 9.974711 30 C 10.404396 9.850943 4.267309 11.723168 11.226545 31 C 11.743559 11.059591 5.696226 13.045578 12.422515 32 H 2.754754 3.846876 4.315884 3.985660 4.819144 33 H 4.122965 4.469653 3.596011 5.447349 5.720116 34 H 2.911698 4.166774 4.690805 4.193666 5.162765 35 H 4.562699 3.810183 4.071621 5.585354 4.972107 36 H 3.379825 2.976935 5.339480 4.165383 3.831246 37 H 4.564296 4.609381 4.327022 5.531771 5.566470 38 H 3.982920 2.873768 4.853445 5.031554 4.185709 39 H 3.354198 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645597 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333533 4.594436 7.091792 3.969002 5.093685 43 H 7.559925 8.276313 2.219057 8.913459 9.544027 44 H 5.473024 4.615209 7.990419 5.948516 5.149003 45 H 9.241404 9.482843 2.740998 10.613376 10.831668 46 H 7.261840 6.480058 2.663699 8.514835 7.844594 47 H 11.227894 11.091455 4.656133 12.594752 12.473856 48 H 9.684546 8.681305 4.627465 10.905055 10.006234 21 22 23 24 25 21 C 0.000000 22 C 6.842843 0.000000 23 C 4.711971 8.829527 0.000000 24 C 7.839967 2.537070 9.741534 0.000000 25 C 2.088525 7.646138 5.229487 7.986501 0.000000 26 C 8.939417 3.032444 11.055538 1.403270 9.159124 27 C 7.953758 3.767311 9.664048 1.403350 7.744003 28 C 9.981806 4.413836 12.143821 2.424843 9.988944 29 C 9.106377 4.950754 10.886204 2.425339 8.704179 30 C 10.060117 5.213947 12.070569 2.799762 9.784942 31 C 11.293094 6.619200 13.329900 4.228706 10.867667 32 H 4.795489 4.234895 4.849375 5.688826 5.923087 33 H 3.249924 3.770155 6.103264 4.606526 3.888858 34 H 2.647204 4.478354 5.146706 5.954894 4.132124 35 H 6.301330 4.867797 5.729048 4.859768 6.449888 36 H 5.962635 5.803597 4.329451 6.373689 6.413097 37 H 6.875155 4.699958 5.951096 5.374576 7.496041 38 H 3.674277 5.579257 5.081118 5.525998 3.134630 39 H 4.565074 7.204164 3.375933 7.306898 4.120057 40 H 4.623816 8.522392 2.163736 9.958529 5.918734 41 H 5.530769 9.387015 2.146142 9.745127 5.218666 42 H 1.080783 6.907165 4.801259 8.224950 3.148450 43 H 7.572783 1.081137 9.801651 2.946186 8.439571 44 H 3.133656 8.477951 5.777597 8.568394 1.081138 45 H 9.124929 2.741997 11.319685 2.164045 9.569476 46 H 7.291693 4.025865 8.741346 2.147403 6.972198 47 H 10.867628 5.080314 13.144911 3.409922 10.934172 48 H 9.404257 5.892104 11.020767 3.410621 8.771489 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385783 2.792021 0.000000 29 C 2.792195 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811450 6.131359 8.076826 7.509698 8.385240 33 H 5.713157 4.873966 6.801796 6.111485 6.975767 34 H 7.000953 6.394921 8.217649 7.706315 8.531615 35 H 6.181455 4.657381 7.119061 5.837647 6.974682 36 H 7.658871 6.337311 8.712384 7.570772 8.677059 37 H 6.512612 5.579571 7.609800 6.824022 7.748785 38 H 6.866783 5.143676 7.709740 6.217128 7.430223 39 H 8.701443 6.875649 9.571654 7.939871 9.236346 40 H 11.143487 10.181245 12.367786 11.504580 12.536634 41 H 11.132119 9.361616 12.046498 10.424088 11.727618 42 H 9.259573 8.500272 10.384440 9.711282 10.592579 43 H 2.930690 4.310043 4.262441 5.311566 5.294256 44 H 9.743566 8.175366 10.464911 9.016515 10.134577 45 H 1.085437 3.406486 2.134099 3.877493 3.390711 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784164 0.000000 33 H 8.289173 3.308206 0.000000 34 H 9.893593 2.581753 1.778910 0.000000 35 H 8.214422 3.061767 4.276262 4.721824 0.000000 36 H 9.952026 2.503468 4.739550 4.525264 1.775950 37 H 9.055417 2.485877 4.903289 4.856035 1.774447 38 H 8.593742 4.033015 2.558944 3.472681 3.479183 39 H 10.375973 4.297631 4.507113 4.625215 3.482585 40 H 13.885981 4.520493 6.126591 4.666467 6.468029 41 H 12.858019 5.795957 6.572172 6.167060 5.527149 42 H 11.873701 4.722312 3.645272 2.546040 6.707202 43 H 6.628717 5.174051 4.587250 5.244098 5.930401 44 H 11.122524 6.856452 4.778223 5.183674 7.046408 45 H 4.583722 6.844843 5.933941 7.029202 6.640059 46 H 4.599549 5.557038 4.369386 5.879635 3.815443 47 H 2.672353 8.959026 7.700938 9.066314 8.134712 48 H 2.673254 8.037766 6.593757 8.230478 6.064186 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111689 4.656195 2.404077 0.000000 40 H 4.982639 6.195485 6.007736 4.953965 0.000000 41 H 4.493344 6.263690 4.740446 2.502964 4.302240 42 H 6.196788 7.013695 4.498561 5.231605 4.217643 43 H 6.850056 5.677419 6.556469 8.259281 9.366137 44 H 7.088531 8.242253 3.653993 4.478605 6.709404 45 H 7.967749 6.712088 7.406439 9.221618 11.201797 46 H 5.509762 4.980470 4.217200 5.846287 9.405217 47 H 9.697565 8.517944 8.747413 10.634818 13.283763 48 H 7.818324 7.245051 6.297492 7.902985 11.829232 41 42 43 44 45 41 H 0.000000 42 H 5.997200 0.000000 43 H 10.429836 7.571174 0.000000 44 H 5.425305 4.165325 9.273958 0.000000 45 H 11.588882 9.324121 2.286499 10.236242 0.000000 46 H 8.331308 7.901279 4.774282 7.375231 4.297798 47 H 13.104168 11.225628 4.721104 11.419189 2.461026 48 H 10.349515 10.099001 6.331072 8.962780 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865464 0.0629596 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2644442910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2101396321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1351 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2814 2470. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000822 -0.000001331 -0.000001025 2 9 0.000000535 -0.000000757 0.000000647 3 9 -0.000000480 0.000000910 0.000001784 4 8 -0.000000304 0.000000540 0.000000484 5 7 0.000000235 -0.000000350 0.000001833 6 7 0.000000006 -0.000000185 -0.000001016 7 7 0.000000051 0.000000187 0.000001817 8 7 0.000000381 -0.000000415 0.000002957 9 7 -0.000000569 0.000000537 -0.000002190 10 6 -0.000000094 0.000000052 0.000000325 11 6 0.000000000 -0.000000082 -0.000000513 12 6 0.000000402 -0.000000550 0.000000843 13 6 -0.000000206 0.000000324 0.000000752 14 6 -0.000000350 0.000000438 -0.000000975 15 6 0.000000317 -0.000000443 -0.000000777 16 6 0.000000149 -0.000000109 0.000000828 17 6 -0.000000475 0.000000933 0.000001091 18 6 0.000000225 -0.000000658 -0.000001323 19 6 0.000000128 0.000000060 0.000001306 20 6 -0.000000649 0.000001186 0.000001299 21 6 0.000000446 -0.000000400 0.000002154 22 6 0.000000720 -0.000001259 -0.000001280 23 6 -0.000000446 0.000000712 0.000001446 24 6 0.000000195 -0.000000380 -0.000001466 25 6 -0.000000109 0.000000417 0.000002700 26 6 0.000000453 -0.000000737 -0.000001896 27 6 -0.000000203 0.000000278 -0.000001392 28 6 0.000000178 -0.000000516 -0.000002125 29 6 -0.000000378 0.000000489 -0.000001465 30 6 -0.000000224 0.000000108 -0.000001868 31 6 -0.000000350 0.000000361 -0.000002103 32 1 0.000000295 -0.000000488 -0.000000463 33 1 0.000000446 -0.000000568 0.000000641 34 1 0.000000652 -0.000000896 0.000000747 35 1 -0.000000584 0.000000785 -0.000000967 36 1 -0.000000479 0.000000689 -0.000000702 37 1 -0.000000283 0.000000281 -0.000001549 38 1 -0.000000413 0.000000669 0.000000893 39 1 -0.000000802 0.000001304 0.000000884 40 1 0.000000247 -0.000000282 0.000001301 41 1 -0.000000996 0.000001677 0.000001501 42 1 0.000000842 -0.000000952 0.000002094 43 1 0.000000989 -0.000001693 -0.000001510 44 1 -0.000000211 0.000000633 0.000003033 45 1 0.000000692 -0.000001227 -0.000002080 46 1 -0.000000438 0.000000547 -0.000000968 47 1 0.000000375 -0.000000819 -0.000002411 48 1 -0.000000738 0.000000980 -0.000001295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000040 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 16 17 18 81 DE= -1.32D-11 DEPred=-7.52D-12 R= 1.75D+00 Trust test= 1.75D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00139 0.00251 0.00354 0.00376 0.00578 Eigenvalues --- 0.00738 0.01016 0.01293 0.01438 0.01518 Eigenvalues --- 0.01811 0.01900 0.01921 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02143 0.02165 0.02170 Eigenvalues --- 0.02183 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02242 0.02244 0.02258 0.02273 0.02386 Eigenvalues --- 0.02469 0.02510 0.02521 0.02806 0.04027 Eigenvalues --- 0.04872 0.05110 0.05261 0.05613 0.05662 Eigenvalues --- 0.05691 0.05804 0.06344 0.06641 0.06928 Eigenvalues --- 0.07904 0.08121 0.08439 0.09182 0.12625 Eigenvalues --- 0.14374 0.15143 0.15569 0.15959 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16011 0.16016 Eigenvalues --- 0.16071 0.16091 0.16326 0.16478 0.17160 Eigenvalues --- 0.17453 0.19828 0.20699 0.21918 0.22133 Eigenvalues --- 0.22664 0.22750 0.23182 0.23896 0.24047 Eigenvalues --- 0.24510 0.24704 0.24918 0.24982 0.25064 Eigenvalues --- 0.25235 0.25698 0.25871 0.26524 0.27355 Eigenvalues --- 0.28342 0.28852 0.29953 0.31453 0.32125 Eigenvalues --- 0.32758 0.33719 0.34225 0.34377 0.34451 Eigenvalues --- 0.34461 0.34605 0.34873 0.35237 0.35342 Eigenvalues --- 0.35365 0.35411 0.35468 0.35523 0.35562 Eigenvalues --- 0.35889 0.35921 0.35974 0.36088 0.36598 Eigenvalues --- 0.37223 0.41317 0.42054 0.42352 0.42822 Eigenvalues --- 0.43913 0.44817 0.45143 0.45472 0.46113 Eigenvalues --- 0.46524 0.46726 0.47284 0.47488 0.47748 Eigenvalues --- 0.49009 0.49392 0.49827 0.49927 0.52488 Eigenvalues --- 0.52934 0.53880 0.55313 0.57193 0.60851 Eigenvalues --- 0.63687 0.66544 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.12038341D-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: 0.34833 0.65167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 -0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 -0.00000 -0.00000 0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 -0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 -0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 -0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 0.00000 0.00000 -0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 -0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 -0.00000 -0.00000 0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 -0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 -0.00000 0.00000 2.50138 R13 2.50063 -0.00000 -0.00000 0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 -0.00000 0.00000 0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 -0.00000 -0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 0.00000 0.00000 0.00000 0.00000 2.92851 R18 2.89458 -0.00000 -0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 0.00000 2.06463 R23 2.05765 -0.00000 -0.00000 0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R25 2.63775 -0.00000 -0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 -0.00000 0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 -0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 -0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 0.00000 0.00000 -0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 -0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 -0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R38 2.04238 -0.00000 -0.00000 0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 -0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 -0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 -0.00000 0.00000 2.65195 R42 2.04306 -0.00000 -0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 -0.00000 0.00000 -0.00000 2.61875 R44 2.05118 0.00000 -0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 -0.00000 0.00000 -0.00000 2.61988 R46 2.05000 0.00000 -0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 -0.00000 0.00000 0.00000 2.65148 R48 2.05085 -0.00000 -0.00000 0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 -0.00000 0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 -0.00000 0.00000 0.00000 2.05102 R51 2.70031 -0.00000 -0.00000 0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 -0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 -0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 -0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 -0.00000 0.00000 -0.00000 1.79048 A8 1.79011 0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 -0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 0.00000 0.00000 -0.00000 0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 -0.00000 0.00000 0.00000 0.00000 1.85762 A18 1.92545 0.00000 -0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 -0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 0.00000 -0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 -0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 -0.00000 -0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 -0.00000 -0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 -0.00000 -0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 0.00000 -0.00000 -0.00000 -0.00000 1.92863 A32 1.92321 0.00000 -0.00000 -0.00000 -0.00000 1.92321 A33 1.89895 -0.00000 -0.00000 0.00000 0.00000 1.89895 A34 1.89672 -0.00000 -0.00000 0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 0.00000 1.89430 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12139 -0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 -0.00000 -0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 -0.00000 -0.00000 -0.00000 2.08186 A40 2.04571 -0.00000 0.00000 0.00000 0.00000 2.04571 A41 2.15559 0.00000 -0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 0.00000 0.00000 -0.00000 -0.00000 2.13202 A43 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A44 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A45 2.00190 0.00000 -0.00000 -0.00000 -0.00000 2.00190 A46 2.07383 0.00000 -0.00000 -0.00000 -0.00000 2.07383 A47 2.20737 -0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04880 -0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11173 0.00000 0.00000 0.00000 0.00000 2.11173 A50 2.12265 -0.00000 -0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 0.00000 -0.00000 -0.00000 -0.00000 2.12271 A53 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A54 1.92734 0.00000 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2.10788 A73 2.07282 0.00000 -0.00000 0.00000 -0.00000 2.07282 A74 2.10248 0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 0.00000 0.00000 -0.00000 0.00000 2.08969 A76 2.10216 -0.00000 -0.00000 0.00000 -0.00000 2.10216 A77 2.09131 0.00000 0.00000 -0.00000 0.00000 2.09131 A78 2.08967 -0.00000 0.00000 -0.00000 0.00000 2.08967 A79 2.10253 -0.00000 -0.00000 0.00000 -0.00000 2.10253 A80 2.09098 0.00000 0.00000 -0.00000 0.00000 2.09098 A81 2.09499 0.00000 -0.00000 -0.00000 -0.00000 2.09499 A82 2.09319 -0.00000 -0.00000 0.00000 0.00000 2.09319 A83 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D2 -3.12388 0.00000 0.00000 -0.00000 0.00000 -3.12388 D3 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00456 D4 3.12555 -0.00000 0.00000 0.00000 0.00000 3.12555 D5 -2.84883 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D6 -0.76456 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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=-1.479791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625176 2 9 0 -3.559696 -0.992424 1.760091 3 9 0 -6.957358 -0.900079 -1.465839 4 8 0 -0.770165 0.263991 -1.213835 5 7 0 -2.124554 1.985149 0.756960 6 7 0 1.552755 -1.074005 0.258686 7 7 0 -1.844972 2.693608 -0.358471 8 7 0 -3.712053 3.486064 0.628938 9 7 0 8.602593 0.953145 -1.736082 10 6 0 -1.495268 -0.220713 -0.108244 11 6 0 -0.875458 -1.589150 0.299737 12 6 0 -1.368585 0.791864 1.058040 13 6 0 -2.971496 -0.418794 -0.465681 14 6 0 -0.802951 -2.541048 -0.895483 15 6 0 0.485723 -1.415526 0.911823 16 6 0 -3.933510 -0.789586 0.474206 17 6 0 -3.419596 -0.220224 -1.772637 18 6 0 2.651072 -0.970530 1.080288 19 6 0 -5.275007 -0.957513 0.170315 20 6 0 -4.755526 -0.378304 -2.129775 21 6 0 -3.245024 2.459670 1.321368 22 6 0 2.405817 -1.244610 2.403390 23 6 0 -5.663422 -0.744454 -1.145942 24 6 0 3.937304 -0.573021 0.495448 25 6 0 -2.825484 3.582295 -0.389081 26 6 0 5.135061 -0.651180 1.222383 27 6 0 3.973699 -0.098915 -0.824889 28 6 0 6.336397 -0.258345 0.654171 29 6 0 5.169954 0.295111 -1.404338 30 6 0 6.359048 0.218724 -0.665141 31 6 0 7.595658 0.623383 -1.255841 32 1 0 -1.536793 -2.013755 1.062280 33 1 0 -0.316015 1.058769 1.178592 34 1 0 -1.745614 0.384610 1.994852 35 1 0 -0.130033 -2.139145 -1.654284 36 1 0 -1.793307 -2.675588 -1.338455 37 1 0 -0.428778 -3.517762 -0.577795 38 1 0 -0.977621 1.215319 -1.288383 39 1 0 -2.687368 0.059905 -2.521816 40 1 0 -5.989043 -1.241735 0.934548 41 1 0 -5.094196 -0.222234 -3.148238 42 1 0 -3.669177 2.037181 2.221195 43 1 0 3.088557 -1.220883 3.241340 44 1 0 -2.892448 4.325221 -1.171664 45 1 0 5.134692 -1.033710 2.238181 46 1 0 3.046435 -0.042728 -1.385106 47 1 0 7.259820 -0.322985 1.220662 48 1 0 5.191910 0.663923 -2.424872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266650 6.300787 0.000000 5 N 4.998659 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809293 7 N 5.875050 4.584257 6.346443 2.791038 1.350654 8 N 7.092627 4.621642 5.844515 4.736272 2.188445 9 N 9.346787 12.803505 15.672254 9.412559 11.061283 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594704 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129159 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324368 17 C 6.229943 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247900 9.940304 4.300222 5.625583 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388830 4.115605 2.358203 4.139395 4.565212 21 C 5.880421 3.494059 5.730433 4.168115 1.341335 22 C 1.713245 6.005396 10.136996 5.044508 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614475 11.074623 5.077648 6.584736 25 C 7.019099 5.107451 6.190595 3.989448 2.087004 26 C 4.705459 8.718049 12.390121 6.453247 7.737497 27 C 4.965801 8.014519 10.979102 4.773596 6.635831 28 C 6.079603 9.984718 13.477024 7.366513 8.753943 29 C 6.284877 9.374335 12.186220 5.943255 7.793413 30 C 6.760910 10.282514 13.387288 7.150440 8.781465 31 C 8.185866 11.668274 14.634046 8.373645 10.019396 32 H 2.798471 2.371117 6.083928 3.310068 4.053383 33 H 3.250922 3.881623 7.411986 2.561568 2.075275 34 H 3.284150 2.289591 6.386633 3.355848 2.058567 35 H 4.397638 4.973481 6.941409 2.525634 5.177066 36 H 4.823171 3.943876 5.462241 3.115040 5.120836 37 H 3.893226 4.652493 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345364 0.976535 2.468100 39 H 6.423643 4.494784 4.502162 2.329836 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379766 42 H 5.772675 3.066448 5.747509 4.831967 2.128979 43 H 2.450477 6.815098 11.098687 6.078090 6.605097 44 H 7.962771 6.108826 6.626748 4.582515 3.128129 45 H 4.438876 8.707621 12.647343 6.961881 8.000261 46 H 4.889544 7.378018 10.040788 3.832733 5.953138 47 H 6.784793 10.853620 14.480279 8.411420 9.675173 48 H 7.108406 9.841138 12.287007 6.096957 8.087047 6 7 8 9 10 6 N 0.000000 7 N 5.110806 0.000000 8 N 6.974921 2.255872 0.000000 9 N 7.601885 10.680761 12.792948 0.000000 10 C 3.186406 2.945874 4.381527 10.295368 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557339 2.418693 3.596482 10.356521 1.549703 13 C 4.628482 3.311736 4.122443 11.724149 1.531746 14 C 3.005607 5.364309 6.863878 10.068776 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497858 4.145838 4.284177 12.848204 2.570581 17 C 5.438703 3.601350 4.426022 12.079369 2.544257 18 C 1.375514 5.975813 7.781665 6.859524 4.378010 19 C 6.829327 5.037403 4.732710 14.137636 3.860945 20 C 6.781087 4.587535 4.861345 13.430082 3.839362 21 C 6.052671 2.199257 1.323277 12.328165 3.505694 22 C 2.314428 6.419241 7.934501 7.769517 4.751330 23 C 7.358994 5.198167 4.985512 14.378780 4.327197 24 C 2.448084 6.695876 8.660639 5.392016 5.477354 25 C 6.424150 1.323671 1.353376 11.803720 4.038715 26 C 3.733687 7.899846 9.784703 4.832200 6.776218 27 C 2.825934 6.470908 8.604445 4.833608 5.517065 28 C 4.868773 8.756385 10.723460 3.509510 7.868778 29 C 4.210019 7.487043 9.654349 3.510851 6.809634 30 C 5.062120 8.574674 10.666641 2.592255 7.886286 31 C 6.456904 9.706524 11.815739 1.163311 9.201870 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981149 2.715322 4.210340 9.383392 2.164176 34 H 4.002632 3.298404 3.918115 11.014921 2.202748 35 H 2.761477 5.289201 7.048897 9.264324 2.816822 36 H 4.038818 5.458141 6.746717 11.018191 2.762002 37 H 3.255476 6.374545 7.828773 10.143781 3.496915 38 H 3.746629 1.949967 4.038505 9.594252 1.929475 39 H 5.195728 3.510852 4.766109 11.352466 2.706507 40 H 7.573878 5.859363 5.256440 14.995519 4.724819 41 H 7.517619 5.180964 5.470727 13.819470 4.711035 42 H 6.387447 3.226964 2.153227 12.939533 3.905157 43 H 3.358048 7.254074 8.673425 7.739879 5.764677 44 H 7.138443 2.102534 2.148978 11.992724 4.873242 45 H 4.092713 8.327738 10.063942 5.636372 7.079763 46 H 2.448809 5.698015 7.885804 5.655603 4.721135 47 H 5.836097 9.720634 11.629316 3.489109 8.855959 48 H 4.844102 7.609687 9.827044 3.491539 7.132159 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389097 5.857278 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507439 6.977039 5.317691 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152837 6.663843 8.283709 6.581561 4.721972 27 C 5.196143 5.734013 6.961830 5.365201 4.112859 28 C 7.342174 7.786707 9.376390 7.653918 5.969576 29 C 6.557540 7.004468 8.226418 6.631616 5.498445 30 C 7.519141 7.938145 9.354424 7.678778 6.297105 31 C 8.892409 9.259595 10.647781 8.982212 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743412 1.088863 2.863994 4.219256 3.064687 35 H 2.162488 4.181092 3.527931 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416168 2.706049 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979193 45 H 6.339400 6.856973 8.567338 6.880954 4.849528 46 H 4.539974 5.114480 6.099365 4.615095 3.703741 47 H 8.284566 8.701650 10.369800 8.625900 6.868582 48 H 7.022306 7.428804 8.464744 6.967727 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096972 6.825565 4.137982 4.716577 22 C 6.641978 7.240443 1.373270 8.004006 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873821 7.706663 1.467802 9.226062 9.082676 25 C 4.591985 4.089786 7.271859 5.188732 4.737238 26 C 9.100434 9.074031 2.508461 10.467579 10.446776 27 C 8.042923 7.454780 2.477650 9.341636 8.830637 28 C 10.285212 10.053370 3.777619 11.642493 11.436586 29 C 9.358341 8.612873 3.757656 10.637002 9.974713 30 C 10.404400 9.850944 4.267309 11.723171 11.226546 31 C 11.743563 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469653 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810182 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165382 3.831246 37 H 4.564296 4.609381 4.327021 5.531770 5.566470 38 H 3.982919 2.873765 4.853448 5.031553 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594439 7.091794 3.969004 5.093688 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473020 4.615206 7.990424 5.948510 5.148998 45 H 9.241401 9.482841 2.740999 10.613374 10.831667 46 H 7.261850 6.480065 2.663699 8.514843 7.844599 47 H 11.227891 11.091453 4.656133 12.594750 12.473853 48 H 9.684556 8.681311 4.627465 10.905062 10.006237 21 22 23 24 25 21 C 0.000000 22 C 6.842841 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839974 2.537070 9.741535 0.000000 25 C 2.088525 7.646138 5.229483 7.986510 0.000000 26 C 8.939408 3.032443 11.055538 1.403270 9.159116 27 C 7.953787 3.767314 9.664052 1.403350 7.744038 28 C 9.981803 4.413836 12.143821 2.424843 9.988942 29 C 9.106407 4.950756 10.886208 2.425339 8.704215 30 C 10.060131 5.213949 12.070570 2.799763 9.784960 31 C 11.293111 6.619201 13.329902 4.228706 10.867688 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606533 3.888858 34 H 2.647203 4.478352 5.146707 5.954899 4.132124 35 H 6.301331 4.867797 5.729046 4.859766 6.449889 36 H 5.962635 5.803597 4.329450 6.373687 6.413096 37 H 6.875155 4.699959 5.951095 5.374572 7.496041 38 H 3.674279 5.579256 5.081115 5.526003 3.134632 39 H 4.565075 7.204162 3.375933 7.306898 4.120057 40 H 4.623815 8.522393 2.163736 9.958531 5.918729 41 H 5.530771 9.387014 2.146142 9.745127 5.218663 42 H 1.080783 6.907163 4.801262 8.224956 3.148450 43 H 7.572781 1.081137 9.801651 2.946188 8.439571 44 H 3.133656 8.477951 5.777592 8.568404 1.081138 45 H 9.124905 2.741994 11.319684 2.164045 9.569452 46 H 7.291738 4.025868 8.741352 2.147403 6.972252 47 H 10.867615 5.080313 13.144910 3.409922 10.934160 48 H 9.404300 5.892107 11.020772 3.410621 8.771542 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811452 6.131357 8.076827 7.509695 8.385239 33 H 5.713149 4.873993 6.801793 6.111510 6.975779 34 H 7.000947 6.394940 8.217646 7.706334 8.531624 35 H 6.181462 4.657365 7.119066 5.837631 6.974677 36 H 7.658877 6.337298 8.712388 7.570759 8.677054 37 H 6.512622 5.579549 7.609805 6.824000 7.748776 38 H 6.866779 5.143696 7.709738 6.217147 7.430232 39 H 8.701441 6.875653 9.571652 7.939874 9.236347 40 H 11.143486 10.181251 12.367786 11.504586 12.536637 41 H 11.132117 9.361617 12.046497 10.424088 11.727617 42 H 9.259563 8.500298 10.384436 9.711309 10.592592 43 H 2.930688 4.310048 4.262440 5.311571 5.294259 44 H 9.743559 8.175402 10.464909 9.016554 10.134597 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289186 3.308206 0.000000 34 H 9.893603 2.581753 1.778910 0.000000 35 H 8.214416 3.061767 4.276263 4.721825 0.000000 36 H 9.952020 2.503468 4.739550 4.525264 1.775950 37 H 9.055408 2.485877 4.903289 4.856035 1.774447 38 H 8.593752 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666468 6.468028 41 H 12.858019 5.795958 6.572172 6.167060 5.527148 42 H 11.873715 4.722311 3.645271 2.546039 6.707203 43 H 6.628720 5.174051 4.587249 5.244096 5.930402 44 H 11.122548 6.856451 4.778224 5.183673 7.046409 45 H 4.583722 6.844848 5.933920 7.029186 6.640076 46 H 4.599549 5.557033 4.369429 5.879665 3.815412 47 H 2.672353 8.959028 7.700928 9.066306 8.134721 48 H 2.673254 8.037762 6.593792 8.230504 6.064163 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404074 0.000000 40 H 4.982637 6.195484 6.007735 4.953965 0.000000 41 H 4.493344 6.263690 4.740444 2.502964 4.302240 42 H 6.196788 7.013695 4.498563 5.231608 4.217644 43 H 6.850057 5.677420 6.556469 8.259280 9.366138 44 H 7.088530 8.242253 3.653994 4.478603 6.709398 45 H 7.967763 6.712111 7.406427 9.221616 11.201795 46 H 5.509739 4.980433 4.217235 5.846293 9.405225 47 H 9.697573 8.517957 8.747407 10.634816 13.283762 48 H 7.818304 7.245020 6.297520 7.902990 11.829240 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429835 7.571171 0.000000 44 H 5.425300 4.165325 9.273958 0.000000 45 H 11.588881 9.324096 2.286490 10.236219 0.000000 46 H 8.331310 7.901320 4.774288 7.375288 4.297798 47 H 13.104166 11.225614 4.721102 11.419176 2.461025 48 H 10.349517 10.099041 6.331078 8.962838 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642612073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099565542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3039 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1461 485. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 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 0.000000792 -0.000001307 -0.000001021 2 9 0.000000538 -0.000000757 0.000000662 3 9 -0.000000463 0.000000915 0.000001787 4 8 -0.000000353 0.000000593 0.000000416 5 7 0.000000398 -0.000000341 0.000001614 6 7 0.000000070 -0.000000182 -0.000000977 7 7 -0.000000065 0.000000219 0.000001947 8 7 0.000000335 -0.000000172 0.000002834 9 7 -0.000000501 0.000000564 -0.000002234 10 6 -0.000000026 0.000000095 0.000000370 11 6 0.000000068 -0.000000134 -0.000000467 12 6 0.000000368 -0.000000491 0.000000845 13 6 -0.000000140 0.000000306 0.000000780 14 6 -0.000000355 0.000000444 -0.000000947 15 6 0.000000223 -0.000000479 -0.000000810 16 6 0.000000124 -0.000000127 0.000000902 17 6 -0.000000561 0.000000950 0.000000973 18 6 0.000000358 -0.000000618 -0.000001258 19 6 0.000000036 0.000000069 0.000001211 20 6 -0.000000684 0.000001166 0.000001339 21 6 0.000000477 -0.000000532 0.000002237 22 6 0.000000733 -0.000001253 -0.000001386 23 6 -0.000000386 0.000000717 0.000001457 24 6 0.000000120 -0.000000381 -0.000001509 25 6 -0.000000015 0.000000263 0.000002673 26 6 0.000000369 -0.000000762 -0.000001938 27 6 -0.000000221 0.000000263 -0.000001261 28 6 0.000000216 -0.000000525 -0.000002126 29 6 -0.000000434 0.000000505 -0.000001463 30 6 -0.000000196 0.000000106 -0.000001868 31 6 -0.000000396 0.000000347 -0.000002059 32 1 0.000000281 -0.000000480 -0.000000466 33 1 0.000000419 -0.000000578 0.000000635 34 1 0.000000649 -0.000000923 0.000000768 35 1 -0.000000575 0.000000795 -0.000000979 36 1 -0.000000500 0.000000688 -0.000000714 37 1 -0.000000281 0.000000278 -0.000001551 38 1 -0.000000374 0.000000642 0.000000917 39 1 -0.000000782 0.000001298 0.000000894 40 1 0.000000268 -0.000000279 0.000001311 41 1 -0.000000985 0.000001672 0.000001526 42 1 0.000000771 -0.000000995 0.000002192 43 1 0.000000991 -0.000001686 -0.000001537 44 1 -0.000000227 0.000000636 0.000003048 45 1 0.000000692 -0.000001260 -0.000002086 46 1 -0.000000425 0.000000565 -0.000000966 47 1 0.000000379 -0.000000834 -0.000002427 48 1 -0.000000731 0.000001000 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003048 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000009 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 16 17 18 82 DE= 3.37D-11 DEPred=-1.48D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00157 0.00261 0.00349 0.00379 0.00576 Eigenvalues --- 0.00740 0.01013 0.01243 0.01430 0.01518 Eigenvalues --- 0.01811 0.01901 0.01914 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02145 0.02165 0.02170 Eigenvalues --- 0.02182 0.02196 0.02199 0.02216 0.02222 Eigenvalues --- 0.02240 0.02244 0.02258 0.02273 0.02375 Eigenvalues --- 0.02457 0.02511 0.02524 0.02804 0.04028 Eigenvalues --- 0.04871 0.05111 0.05259 0.05600 0.05661 Eigenvalues --- 0.05691 0.05792 0.06312 0.06621 0.06925 Eigenvalues --- 0.07890 0.08106 0.08414 0.09179 0.12631 Eigenvalues --- 0.14292 0.15094 0.15582 0.15956 0.15997 Eigenvalues --- 0.16000 0.16005 0.16005 0.16011 0.16016 Eigenvalues --- 0.16073 0.16091 0.16315 0.16474 0.17145 Eigenvalues --- 0.17406 0.19822 0.20735 0.21825 0.22128 Eigenvalues --- 0.22633 0.22735 0.23196 0.23882 0.24033 Eigenvalues --- 0.24507 0.24716 0.24919 0.24981 0.25050 Eigenvalues --- 0.25245 0.25714 0.25870 0.26508 0.27352 Eigenvalues --- 0.28342 0.28848 0.29954 0.31455 0.32108 Eigenvalues --- 0.32747 0.33682 0.34226 0.34395 0.34449 Eigenvalues --- 0.34461 0.34603 0.34872 0.35250 0.35342 Eigenvalues --- 0.35368 0.35398 0.35466 0.35525 0.35559 Eigenvalues --- 0.35892 0.35954 0.35976 0.36092 0.36609 Eigenvalues --- 0.37255 0.41261 0.42054 0.42347 0.42816 Eigenvalues --- 0.44011 0.44798 0.45136 0.45496 0.46046 Eigenvalues --- 0.46519 0.46574 0.47144 0.47488 0.47720 Eigenvalues --- 0.49018 0.49399 0.49731 0.49939 0.52462 Eigenvalues --- 0.52923 0.53864 0.55287 0.57234 0.60794 Eigenvalues --- 0.63562 0.66527 1.26716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.08685774D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 1.56628972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 -0.00000 0.00000 -0.00000 -0.00000 3.30704 R2 3.23756 0.00000 0.00000 0.00000 0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 -0.00000 0.00000 -0.00000 -0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 0.00000 0.00000 1.84538 R7 2.55237 -0.00000 0.00000 -0.00000 -0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 0.00000 0.00000 0.00000 0.00000 2.53476 R10 2.45066 0.00000 0.00000 0.00000 0.00000 2.45066 R11 2.59934 -0.00000 0.00000 -0.00000 -0.00000 2.59934 R12 2.50138 -0.00000 0.00000 -0.00000 -0.00000 2.50138 R13 2.50063 0.00000 0.00000 0.00000 0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 0.00000 0.00000 0.00000 0.00000 2.19834 R16 2.94169 -0.00000 0.00000 -0.00000 -0.00000 2.94169 R17 2.92851 -0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 0.00000 0.00000 2.89458 R19 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 R20 2.83938 -0.00000 0.00000 -0.00000 -0.00000 2.83938 R21 2.06934 0.00000 0.00000 -0.00000 -0.00000 2.06934 R22 2.06463 0.00000 0.00000 -0.00000 -0.00000 2.06463 R23 2.05765 0.00000 0.00000 0.00000 0.00000 2.05765 R24 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R25 2.63775 0.00000 0.00000 0.00000 0.00000 2.63775 R26 2.06156 0.00000 0.00000 0.00000 0.00000 2.06156 R27 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 -0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R32 2.59510 -0.00000 0.00000 -0.00000 -0.00000 2.59510 R33 2.77374 -0.00000 0.00000 -0.00000 -0.00000 2.77374 R34 2.62447 -0.00000 0.00000 -0.00000 -0.00000 2.62447 R35 2.04814 -0.00000 0.00000 -0.00000 -0.00000 2.04814 R36 2.62275 -0.00000 0.00000 -0.00000 -0.00000 2.62275 R37 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R38 2.04238 0.00000 0.00000 0.00000 0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 -0.00000 0.00000 -0.00000 -0.00000 2.65180 R41 2.65195 -0.00000 0.00000 -0.00000 -0.00000 2.65195 R42 2.04306 -0.00000 0.00000 -0.00000 -0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 -0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 0.00000 0.00000 -0.00000 -0.00000 2.26762 A6 1.95624 0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 0.00000 0.00000 0.00000 0.00000 1.79048 A8 1.79011 -0.00000 0.00000 -0.00000 -0.00000 1.79011 A9 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A10 1.90061 -0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.90838 -0.00000 0.00000 -0.00000 -0.00000 1.90838 A14 1.91654 0.00000 0.00000 -0.00000 -0.00000 1.91654 A15 1.94028 -0.00000 0.00000 -0.00000 -0.00000 1.94028 A16 1.94539 0.00000 0.00000 0.00000 0.00000 1.94539 A17 1.85762 0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 0.00000 0.00000 -0.00000 -0.00000 1.90862 A20 1.88415 -0.00000 0.00000 0.00000 0.00000 1.88415 A21 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A22 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 -0.00000 0.00000 0.00000 0.00000 1.90713 A27 2.14329 0.00000 0.00000 0.00000 0.00000 2.14329 A28 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 0.00000 -0.00000 -0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 0.00000 0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12139 0.00000 0.00000 0.00000 0.00000 2.12139 A38 2.17810 0.00000 0.00000 -0.00000 -0.00000 2.17810 A39 2.08186 -0.00000 0.00000 0.00000 0.00000 2.08186 A40 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 A41 2.15559 -0.00000 0.00000 -0.00000 -0.00000 2.15559 A42 2.13202 -0.00000 0.00000 -0.00000 -0.00000 2.13202 A43 2.05654 0.00000 0.00000 0.00000 0.00000 2.05654 A44 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A45 2.00190 -0.00000 0.00000 -0.00000 -0.00000 2.00189 A46 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A47 2.20737 0.00000 0.00000 0.00000 0.00000 2.20737 A48 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 A49 2.11173 -0.00000 0.00000 -0.00000 -0.00000 2.11173 A50 2.12265 -0.00000 0.00000 -0.00000 -0.00000 2.12265 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12271 -0.00000 0.00000 -0.00000 -0.00000 2.12271 A53 2.09364 0.00000 0.00000 0.00000 0.00000 2.09364 A54 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A55 2.14107 -0.00000 0.00000 -0.00000 -0.00000 2.14107 A56 2.21474 0.00000 0.00000 0.00000 0.00000 2.21474 A57 1.92171 0.00000 0.00000 0.00000 0.00000 1.92171 A58 2.10959 -0.00000 0.00000 -0.00000 -0.00000 2.10959 A59 2.25182 0.00000 0.00000 0.00000 0.00000 2.25182 A60 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A61 2.08560 -0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 0.00000 0.00000 0.00000 0.00000 2.12864 A63 2.12524 -0.00000 0.00000 -0.00000 -0.00000 2.12524 A64 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 0.00000 0.00000 0.00000 0.00000 2.00437 A67 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 -0.00000 0.00000 -0.00000 -0.00000 2.15648 A69 2.10801 0.00000 0.00000 0.00000 0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A71 2.07593 -0.00000 0.00000 -0.00000 -0.00000 2.07593 A72 2.10788 0.00000 0.00000 0.00000 0.00000 2.10788 A73 2.07282 0.00000 0.00000 0.00000 0.00000 2.07282 A74 2.10248 -0.00000 0.00000 -0.00000 -0.00000 2.10248 A75 2.08969 -0.00000 0.00000 -0.00000 -0.00000 2.08969 A76 2.10216 -0.00000 0.00000 0.00000 0.00000 2.10216 A77 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A78 2.08967 -0.00000 0.00000 -0.00000 -0.00000 2.08967 A79 2.10253 0.00000 0.00000 0.00000 0.00000 2.10253 A80 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A81 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D1 0.00521 -0.00000 0.00000 -0.00000 -0.00000 0.00521 D2 -3.12388 -0.00000 0.00000 -0.00000 -0.00000 -3.12388 D3 -0.00456 0.00000 0.00000 0.00000 0.00000 -0.00456 D4 3.12555 0.00000 0.00000 -0.00000 -0.00000 3.12555 D5 -2.84883 -0.00000 0.00000 -0.00000 -0.00000 -2.84883 D6 -0.76456 -0.00000 0.00000 -0.00000 -0.00000 -0.76456 D7 1.34680 -0.00000 0.00000 -0.00000 -0.00000 1.34680 D8 3.00471 -0.00000 0.00000 -0.00000 -0.00000 3.00471 D9 0.01408 0.00000 0.00000 0.00000 0.00000 0.01408 D10 -1.01428 0.00000 0.00000 0.00000 0.00000 -1.01428 D11 1.06399 0.00000 0.00000 0.00000 0.00000 1.06399 D12 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D13 1.94146 0.00000 0.00000 -0.00000 -0.00000 1.94146 D14 -2.26346 -0.00000 0.00000 -0.00000 -0.00000 -2.26346 D15 -0.19450 -0.00000 0.00000 -0.00000 -0.00000 -0.19450 D16 -0.02143 -0.00000 0.00000 -0.00000 -0.00000 -0.02143 D17 3.12756 -0.00000 0.00000 -0.00000 -0.00000 3.12756 D18 -2.99205 -0.00000 0.00000 0.00000 0.00000 -2.99205 D19 0.15694 -0.00000 0.00000 0.00000 0.00000 0.15694 D20 -0.00427 0.00000 0.00000 0.00000 0.00000 -0.00427 D21 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D22 0.00063 0.00000 0.00000 0.00000 0.00000 0.00063 D23 -3.12701 0.00000 0.00000 0.00000 0.00000 -3.12701 D24 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D25 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D26 0.01831 0.00000 0.00000 0.00000 0.00000 0.01831 D27 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13936 -0.00000 0.00000 -0.00000 -0.00000 3.13936 D30 -0.92722 -0.00000 0.00000 0.00000 0.00000 -0.92722 D31 1.22881 -0.00000 0.00000 0.00000 0.00000 1.22881 D32 -3.00414 -0.00000 0.00000 0.00000 0.00000 -3.00414 D33 -2.99743 0.00000 0.00000 0.00000 0.00000 -2.99743 D34 -0.84139 0.00000 0.00000 0.00000 0.00000 -0.84139 D35 1.20885 0.00000 0.00000 0.00000 0.00000 1.20885 D36 1.17808 -0.00000 0.00000 0.00000 0.00000 1.17808 D37 -2.94907 -0.00000 0.00000 0.00000 0.00000 -2.94907 D38 -0.89883 -0.00000 0.00000 0.00000 0.00000 -0.89883 D39 1.24032 -0.00000 0.00000 -0.00000 -0.00000 1.24032 D40 -0.84054 0.00000 0.00000 -0.00000 -0.00000 -0.84054 D41 -2.95018 -0.00000 0.00000 -0.00000 -0.00000 -2.95018 D42 -2.98597 0.00000 0.00000 -0.00000 -0.00000 -2.98597 D43 1.21636 0.00000 0.00000 -0.00000 -0.00000 1.21636 D44 -0.89328 -0.00000 0.00000 -0.00000 -0.00000 -0.89328 D45 -0.88319 -0.00000 0.00000 -0.00000 -0.00000 -0.88319 D46 -2.96405 -0.00000 0.00000 -0.00000 -0.00000 -2.96405 D47 1.20950 -0.00000 0.00000 -0.00000 -0.00000 1.20950 D48 -3.05105 -0.00000 0.00000 0.00000 0.00000 -3.05105 D49 0.08115 0.00000 0.00000 0.00000 0.00000 0.08115 D50 1.16226 0.00000 0.00000 -0.00000 -0.00000 1.16226 D51 -1.98872 0.00000 0.00000 0.00000 0.00000 -1.98872 D52 -0.94911 -0.00000 0.00000 -0.00000 -0.00000 -0.94911 D53 2.18309 -0.00000 0.00000 0.00000 0.00000 2.18309 D54 1.11616 0.00000 0.00000 -0.00000 -0.00000 1.11616 D55 -0.98184 0.00000 0.00000 0.00000 0.00000 -0.98184 D56 -3.07523 0.00000 0.00000 -0.00000 -0.00000 -3.07523 D57 -1.05121 -0.00000 0.00000 -0.00000 -0.00000 -1.05121 D58 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D59 1.04058 -0.00000 0.00000 -0.00000 -0.00000 1.04058 D60 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D61 1.06424 0.00000 0.00000 -0.00000 -0.00000 1.06424 D62 -1.02915 -0.00000 0.00000 -0.00000 -0.00000 -1.02915 D63 1.88276 0.00000 0.00000 0.00000 0.00000 1.88276 D64 -1.24488 0.00000 0.00000 0.00000 0.00000 -1.24488 D65 -2.23599 0.00000 0.00000 0.00000 0.00000 -2.23599 D66 0.91955 0.00000 0.00000 0.00000 0.00000 0.91955 D67 -0.15137 0.00000 0.00000 0.00000 0.00000 -0.15137 D68 3.00417 0.00000 0.00000 0.00000 0.00000 3.00417 D69 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00542 D70 3.12792 0.00000 0.00000 0.00000 0.00000 3.12792 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00464 -0.00000 0.00000 -0.00000 -0.00000 -0.00464 D73 -3.13024 -0.00000 0.00000 -0.00000 -0.00000 -3.13024 D74 0.01816 -0.00000 0.00000 -0.00000 -0.00000 0.01816 D75 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D76 -3.13226 -0.00000 0.00000 -0.00000 -0.00000 -3.13226 D77 3.13656 0.00000 0.00000 0.00000 0.00000 3.13656 D78 -0.00250 0.00000 0.00000 0.00000 0.00000 -0.00250 D79 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D80 -3.13599 -0.00000 0.00000 -0.00000 -0.00000 -3.13599 D81 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D82 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D83 3.13560 0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00000 0.00000 0.00000 -3.12562 D87 3.12968 -0.00000 0.00000 -0.00000 -0.00000 3.12968 D88 0.00077 -0.00000 0.00000 0.00000 0.00000 0.00077 D89 -2.96254 0.00000 0.00000 0.00000 0.00000 -2.96254 D90 0.18146 0.00000 0.00000 0.00000 0.00000 0.18146 D91 0.19482 0.00000 0.00000 0.00000 0.00000 0.19482 D92 -2.94436 0.00000 0.00000 0.00000 0.00000 -2.94436 D93 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D101 -3.13075 0.00000 0.00000 0.00000 0.00000 -3.13075 D102 0.02424 -0.00000 0.00000 0.00000 0.00000 0.02424 D103 0.00843 -0.00000 0.00000 0.00000 0.00000 0.00843 D104 -3.11976 -0.00000 0.00000 0.00000 0.00000 -3.11976 D105 3.13241 -0.00000 0.00000 -0.00000 -0.00000 3.13241 D106 -0.00570 -0.00000 0.00000 -0.00000 -0.00000 -0.00570 D107 -0.00683 -0.00000 0.00000 -0.00000 -0.00000 -0.00683 D108 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D109 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 -0.00000 -0.00000 -0.01105 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D115 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D116 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D117 -0.00149 -0.00000 0.00000 -0.00000 -0.00000 -0.00149 D118 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D120 -0.00510 -0.00000 0.00000 -0.00000 -0.00000 -0.00510 D121 0.00306 -0.00000 0.00000 0.00000 0.00000 0.00306 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 -3.14068 -0.00000 0.00000 0.00000 0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.094828D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.75 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7132 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3544 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3419 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4082 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3507 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4443 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3413 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2968 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3755 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3233 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3534 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1633 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5567 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5497 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5317 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5025 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0926 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0889 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -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) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3857 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3733 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3888 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3879 -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) 1.4033 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4034 -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) 1.0854 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0848 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4031 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0853 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4022 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0854 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4289 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4553 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.6103 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.813 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5635 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9252 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0842 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5871 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5657 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6574 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.8969 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.95 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1574 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3422 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.8097 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1696 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4624 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4337 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3201 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3559 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9538 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8869 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.991 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.886 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7486 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0121 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2703 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8013 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6297 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.567 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0878 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5024 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1919 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8016 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6739 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5354 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6534 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5464 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7959 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2819 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2104 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.5061 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1559 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8309 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.012 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7001 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8216 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4728 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3878 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9932 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6188 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4208 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6224 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9568 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4284 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6746 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8955 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1059 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8704 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0198 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5423 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4958 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9618 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7673 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2812 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9514 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8421 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.5991 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5574 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7801 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2738 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9418 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7725 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7638 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4633 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7307 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4449 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8234 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7294 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4662 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8043 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0343 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9308 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0348 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9718 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9698 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2985 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.9851 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2614 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.081 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.226 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.8061 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.166 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1572 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8067 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.114 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9619 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5046 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.2376 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.6865 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.1439 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2281 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1957 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.4316 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9923 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2444 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0122 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0358 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1643 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1488 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.433 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0493 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3968 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5552 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8722 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.126 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4056 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1243 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.7399 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2083 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2618 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.499 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.9694 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.4993 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.0652 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.1592 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.0326 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.0833 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.6922 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.1812 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6031 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.8275 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.2991 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.8121 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.6498 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.5927 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.9454 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.3799 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.082 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9515 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2553 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.198 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.2299 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.5632 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.6206 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8164 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9767 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9659 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.8743 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3266 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.113 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.6861 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.6729 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.1262 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.3104 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2167 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7927 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2656 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3497 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.0404 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1446 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4653 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7118 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1431 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1756 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6793 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0552 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9696 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6568 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.368 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1888 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0847 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3174 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0439 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.7413 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.3971 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.1623 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.6992 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9699 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0432 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.116 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8971 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8594 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1538 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1162 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8705 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.379 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3886 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.483 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7493 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4741 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3265 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3914 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.808 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2477 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8756 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9948 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6331 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0663 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8098 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8635 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0126 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0852 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9227 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5451 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2924 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1753 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9873 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9478 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625176 2 9 0 -3.559696 -0.992424 1.760091 3 9 0 -6.957358 -0.900079 -1.465839 4 8 0 -0.770165 0.263991 -1.213835 5 7 0 -2.124554 1.985149 0.756960 6 7 0 1.552755 -1.074005 0.258686 7 7 0 -1.844972 2.693608 -0.358471 8 7 0 -3.712053 3.486064 0.628938 9 7 0 8.602593 0.953145 -1.736082 10 6 0 -1.495268 -0.220713 -0.108244 11 6 0 -0.875458 -1.589150 0.299737 12 6 0 -1.368585 0.791864 1.058040 13 6 0 -2.971496 -0.418794 -0.465681 14 6 0 -0.802951 -2.541048 -0.895483 15 6 0 0.485723 -1.415526 0.911823 16 6 0 -3.933510 -0.789586 0.474206 17 6 0 -3.419596 -0.220224 -1.772637 18 6 0 2.651072 -0.970530 1.080288 19 6 0 -5.275007 -0.957513 0.170315 20 6 0 -4.755526 -0.378304 -2.129775 21 6 0 -3.245024 2.459670 1.321368 22 6 0 2.405817 -1.244610 2.403390 23 6 0 -5.663422 -0.744454 -1.145942 24 6 0 3.937304 -0.573021 0.495448 25 6 0 -2.825484 3.582295 -0.389081 26 6 0 5.135061 -0.651180 1.222383 27 6 0 3.973699 -0.098915 -0.824889 28 6 0 6.336397 -0.258345 0.654171 29 6 0 5.169954 0.295111 -1.404338 30 6 0 6.359048 0.218724 -0.665141 31 6 0 7.595658 0.623383 -1.255841 32 1 0 -1.536793 -2.013755 1.062280 33 1 0 -0.316015 1.058769 1.178592 34 1 0 -1.745614 0.384610 1.994852 35 1 0 -0.130033 -2.139145 -1.654284 36 1 0 -1.793307 -2.675588 -1.338455 37 1 0 -0.428778 -3.517762 -0.577795 38 1 0 -0.977621 1.215319 -1.288383 39 1 0 -2.687368 0.059905 -2.521816 40 1 0 -5.989043 -1.241735 0.934548 41 1 0 -5.094196 -0.222234 -3.148238 42 1 0 -3.669177 2.037181 2.221195 43 1 0 3.088557 -1.220883 3.241340 44 1 0 -2.892448 4.325221 -1.171664 45 1 0 5.134692 -1.033710 2.238181 46 1 0 3.046435 -0.042728 -1.385106 47 1 0 7.259820 -0.322985 1.220662 48 1 0 5.191910 0.663923 -2.424872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266650 6.300787 0.000000 5 N 4.998659 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809293 7 N 5.875050 4.584257 6.346443 2.791038 1.350654 8 N 7.092627 4.621642 5.844515 4.736272 2.188445 9 N 9.346787 12.803505 15.672254 9.412559 11.061283 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594704 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129159 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324368 17 C 6.229943 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247900 9.940304 4.300222 5.625583 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388830 4.115605 2.358203 4.139395 4.565212 21 C 5.880421 3.494059 5.730433 4.168115 1.341335 22 C 1.713245 6.005396 10.136996 5.044508 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614475 11.074623 5.077648 6.584736 25 C 7.019099 5.107451 6.190595 3.989448 2.087004 26 C 4.705459 8.718049 12.390121 6.453247 7.737497 27 C 4.965801 8.014519 10.979102 4.773596 6.635831 28 C 6.079603 9.984718 13.477024 7.366513 8.753943 29 C 6.284877 9.374335 12.186220 5.943255 7.793413 30 C 6.760910 10.282514 13.387288 7.150440 8.781465 31 C 8.185866 11.668274 14.634046 8.373645 10.019396 32 H 2.798471 2.371117 6.083928 3.310068 4.053383 33 H 3.250922 3.881623 7.411986 2.561568 2.075275 34 H 3.284150 2.289591 6.386633 3.355848 2.058567 35 H 4.397638 4.973481 6.941409 2.525634 5.177066 36 H 4.823171 3.943876 5.462241 3.115040 5.120836 37 H 3.893226 4.652493 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345364 0.976535 2.468100 39 H 6.423643 4.494784 4.502162 2.329836 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379766 42 H 5.772675 3.066448 5.747509 4.831967 2.128979 43 H 2.450477 6.815098 11.098687 6.078090 6.605097 44 H 7.962771 6.108826 6.626748 4.582515 3.128129 45 H 4.438876 8.707621 12.647343 6.961881 8.000261 46 H 4.889544 7.378018 10.040788 3.832733 5.953138 47 H 6.784793 10.853620 14.480279 8.411420 9.675173 48 H 7.108406 9.841138 12.287007 6.096957 8.087047 6 7 8 9 10 6 N 0.000000 7 N 5.110806 0.000000 8 N 6.974921 2.255872 0.000000 9 N 7.601885 10.680761 12.792948 0.000000 10 C 3.186406 2.945874 4.381527 10.295368 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557339 2.418693 3.596482 10.356521 1.549703 13 C 4.628482 3.311736 4.122443 11.724149 1.531746 14 C 3.005607 5.364309 6.863878 10.068776 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497858 4.145838 4.284177 12.848204 2.570581 17 C 5.438703 3.601350 4.426022 12.079369 2.544257 18 C 1.375514 5.975813 7.781665 6.859524 4.378010 19 C 6.829327 5.037403 4.732710 14.137636 3.860945 20 C 6.781087 4.587535 4.861345 13.430082 3.839362 21 C 6.052671 2.199257 1.323277 12.328165 3.505694 22 C 2.314428 6.419241 7.934501 7.769517 4.751330 23 C 7.358994 5.198167 4.985512 14.378780 4.327197 24 C 2.448084 6.695876 8.660639 5.392016 5.477354 25 C 6.424150 1.323671 1.353376 11.803720 4.038715 26 C 3.733687 7.899846 9.784703 4.832200 6.776218 27 C 2.825934 6.470908 8.604445 4.833608 5.517065 28 C 4.868773 8.756385 10.723460 3.509510 7.868778 29 C 4.210019 7.487043 9.654349 3.510851 6.809634 30 C 5.062120 8.574674 10.666641 2.592255 7.886286 31 C 6.456904 9.706524 11.815739 1.163311 9.201870 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981149 2.715322 4.210340 9.383392 2.164176 34 H 4.002632 3.298404 3.918115 11.014921 2.202748 35 H 2.761477 5.289201 7.048897 9.264324 2.816822 36 H 4.038818 5.458141 6.746717 11.018191 2.762002 37 H 3.255476 6.374545 7.828773 10.143781 3.496915 38 H 3.746629 1.949967 4.038505 9.594252 1.929475 39 H 5.195728 3.510852 4.766109 11.352466 2.706507 40 H 7.573878 5.859363 5.256440 14.995519 4.724819 41 H 7.517619 5.180964 5.470727 13.819470 4.711035 42 H 6.387447 3.226964 2.153227 12.939533 3.905157 43 H 3.358048 7.254074 8.673425 7.739879 5.764677 44 H 7.138443 2.102534 2.148978 11.992724 4.873242 45 H 4.092713 8.327738 10.063942 5.636372 7.079763 46 H 2.448809 5.698015 7.885804 5.655603 4.721135 47 H 5.836097 9.720634 11.629316 3.489109 8.855959 48 H 4.844102 7.609687 9.827044 3.491539 7.132159 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389097 5.857278 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507439 6.977039 5.317691 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152837 6.663843 8.283709 6.581561 4.721972 27 C 5.196143 5.734013 6.961830 5.365201 4.112859 28 C 7.342174 7.786707 9.376390 7.653918 5.969576 29 C 6.557540 7.004468 8.226418 6.631616 5.498445 30 C 7.519141 7.938145 9.354424 7.678778 6.297105 31 C 8.892409 9.259595 10.647781 8.982212 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743412 1.088863 2.863994 4.219256 3.064687 35 H 2.162488 4.181092 3.527931 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416168 2.706049 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979193 45 H 6.339400 6.856973 8.567338 6.880954 4.849528 46 H 4.539974 5.114480 6.099365 4.615095 3.703741 47 H 8.284566 8.701650 10.369800 8.625900 6.868582 48 H 7.022306 7.428804 8.464744 6.967727 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096972 6.825565 4.137982 4.716577 22 C 6.641978 7.240443 1.373270 8.004006 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873821 7.706663 1.467802 9.226062 9.082676 25 C 4.591985 4.089786 7.271859 5.188732 4.737238 26 C 9.100434 9.074031 2.508461 10.467579 10.446776 27 C 8.042923 7.454780 2.477650 9.341636 8.830637 28 C 10.285212 10.053370 3.777619 11.642493 11.436586 29 C 9.358341 8.612873 3.757656 10.637002 9.974713 30 C 10.404400 9.850944 4.267309 11.723171 11.226546 31 C 11.743563 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469653 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810182 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165382 3.831246 37 H 4.564296 4.609381 4.327021 5.531770 5.566470 38 H 3.982919 2.873765 4.853448 5.031553 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594439 7.091794 3.969004 5.093688 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473020 4.615206 7.990424 5.948510 5.148998 45 H 9.241401 9.482841 2.740999 10.613374 10.831667 46 H 7.261850 6.480065 2.663699 8.514843 7.844599 47 H 11.227891 11.091453 4.656133 12.594750 12.473853 48 H 9.684556 8.681311 4.627465 10.905062 10.006237 21 22 23 24 25 21 C 0.000000 22 C 6.842841 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839974 2.537070 9.741535 0.000000 25 C 2.088525 7.646138 5.229483 7.986510 0.000000 26 C 8.939408 3.032443 11.055538 1.403270 9.159116 27 C 7.953787 3.767314 9.664052 1.403350 7.744038 28 C 9.981803 4.413836 12.143821 2.424843 9.988942 29 C 9.106407 4.950756 10.886208 2.425339 8.704215 30 C 10.060131 5.213949 12.070570 2.799763 9.784960 31 C 11.293111 6.619201 13.329902 4.228706 10.867688 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606533 3.888858 34 H 2.647203 4.478352 5.146707 5.954899 4.132124 35 H 6.301331 4.867797 5.729046 4.859766 6.449889 36 H 5.962635 5.803597 4.329450 6.373687 6.413096 37 H 6.875155 4.699959 5.951095 5.374572 7.496041 38 H 3.674279 5.579256 5.081115 5.526003 3.134632 39 H 4.565075 7.204162 3.375933 7.306898 4.120057 40 H 4.623815 8.522393 2.163736 9.958531 5.918729 41 H 5.530771 9.387014 2.146142 9.745127 5.218663 42 H 1.080783 6.907163 4.801262 8.224956 3.148450 43 H 7.572781 1.081137 9.801651 2.946188 8.439571 44 H 3.133656 8.477951 5.777592 8.568404 1.081138 45 H 9.124905 2.741994 11.319684 2.164045 9.569452 46 H 7.291738 4.025868 8.741352 2.147403 6.972252 47 H 10.867615 5.080313 13.144910 3.409922 10.934160 48 H 9.404300 5.892107 11.020772 3.410621 8.771542 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811452 6.131357 8.076827 7.509695 8.385239 33 H 5.713149 4.873993 6.801793 6.111510 6.975779 34 H 7.000947 6.394940 8.217646 7.706334 8.531624 35 H 6.181462 4.657365 7.119066 5.837631 6.974677 36 H 7.658877 6.337298 8.712388 7.570759 8.677054 37 H 6.512622 5.579549 7.609805 6.824000 7.748776 38 H 6.866779 5.143696 7.709738 6.217147 7.430232 39 H 8.701441 6.875653 9.571652 7.939874 9.236347 40 H 11.143486 10.181251 12.367786 11.504586 12.536637 41 H 11.132117 9.361617 12.046497 10.424088 11.727617 42 H 9.259563 8.500298 10.384436 9.711309 10.592592 43 H 2.930688 4.310048 4.262440 5.311571 5.294259 44 H 9.743559 8.175402 10.464909 9.016554 10.134597 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289186 3.308206 0.000000 34 H 9.893603 2.581753 1.778910 0.000000 35 H 8.214416 3.061767 4.276263 4.721825 0.000000 36 H 9.952020 2.503468 4.739550 4.525264 1.775950 37 H 9.055408 2.485877 4.903289 4.856035 1.774447 38 H 8.593752 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666468 6.468028 41 H 12.858019 5.795958 6.572172 6.167060 5.527148 42 H 11.873715 4.722311 3.645271 2.546039 6.707203 43 H 6.628720 5.174051 4.587249 5.244096 5.930402 44 H 11.122548 6.856451 4.778224 5.183673 7.046409 45 H 4.583722 6.844848 5.933920 7.029186 6.640076 46 H 4.599549 5.557033 4.369429 5.879665 3.815412 47 H 2.672353 8.959028 7.700928 9.066306 8.134721 48 H 2.673254 8.037762 6.593792 8.230504 6.064163 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404074 0.000000 40 H 4.982637 6.195484 6.007735 4.953965 0.000000 41 H 4.493344 6.263690 4.740444 2.502964 4.302240 42 H 6.196788 7.013695 4.498563 5.231608 4.217644 43 H 6.850057 5.677420 6.556469 8.259280 9.366138 44 H 7.088530 8.242253 3.653994 4.478603 6.709398 45 H 7.967763 6.712111 7.406427 9.221616 11.201795 46 H 5.509739 4.980433 4.217235 5.846293 9.405225 47 H 9.697573 8.517957 8.747407 10.634816 13.283762 48 H 7.818304 7.245020 6.297520 7.902990 11.829240 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429835 7.571171 0.000000 44 H 5.425300 4.165325 9.273958 0.000000 45 H 11.588881 9.324096 2.286490 10.236219 0.000000 46 H 8.331310 7.901320 4.774288 7.375288 4.297798 47 H 13.104166 11.225614 4.721102 11.419176 2.461025 48 H 10.349517 10.099041 6.331078 8.962838 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01265 -24.77847 -24.76627 -19.19608 -14.47567 Alpha occ. eigenvalues -- -14.41193 -14.38128 -14.37587 -14.37396 -10.31723 Alpha occ. eigenvalues -- -10.31322 -10.30136 -10.29153 -10.28863 -10.27070 Alpha occ. eigenvalues -- -10.26960 -10.26501 -10.26383 -10.26106 -10.25688 Alpha occ. eigenvalues -- -10.24984 -10.24487 -10.24275 -10.24144 -10.23904 Alpha occ. eigenvalues -- -10.23562 -10.23541 -10.23465 -10.23067 -10.22887 Alpha occ. eigenvalues -- -10.20390 -8.02909 -5.97551 -5.97189 -5.96922 Alpha occ. eigenvalues -- -1.26302 -1.25442 -1.12216 -1.05975 -1.00148 Alpha occ. eigenvalues -- -0.93975 -0.93098 -0.90060 -0.89858 -0.87717 Alpha occ. eigenvalues -- -0.84707 -0.82978 -0.81825 -0.79160 -0.78447 Alpha occ. eigenvalues -- -0.78393 -0.76472 -0.74737 -0.69116 -0.67463 Alpha occ. eigenvalues -- -0.65742 -0.65634 -0.65467 -0.64270 -0.62355 Alpha occ. eigenvalues -- -0.61653 -0.60493 -0.58288 -0.57433 -0.56291 Alpha occ. eigenvalues -- -0.55757 -0.55325 -0.53546 -0.53261 -0.51397 Alpha occ. eigenvalues -- -0.51030 -0.49972 -0.49256 -0.48848 -0.48158 Alpha occ. eigenvalues -- -0.47874 -0.47045 -0.46392 -0.46048 -0.45481 Alpha occ. eigenvalues -- -0.45026 -0.44788 -0.44607 -0.44331 -0.43689 Alpha occ. eigenvalues -- -0.42680 -0.41675 -0.41355 -0.40446 -0.40251 Alpha occ. eigenvalues -- -0.38868 -0.38585 -0.38242 -0.37681 -0.37537 Alpha occ. eigenvalues -- -0.37315 -0.37167 -0.36914 -0.36358 -0.35860 Alpha occ. eigenvalues -- -0.34466 -0.33859 -0.31593 -0.30991 -0.30428 Alpha occ. eigenvalues -- -0.30143 -0.29410 -0.28771 -0.28347 -0.28153 Alpha occ. eigenvalues -- -0.27432 -0.26048 -0.23951 Alpha virt. eigenvalues -- -0.06602 -0.03219 -0.01848 -0.01625 -0.00806 Alpha virt. eigenvalues -- -0.00396 0.01184 0.03402 0.03649 0.04256 Alpha virt. eigenvalues -- 0.08047 0.08711 0.10053 0.10679 0.10799 Alpha virt. eigenvalues -- 0.12332 0.12760 0.13067 0.13735 0.14435 Alpha virt. eigenvalues -- 0.14758 0.15239 0.15437 0.15662 0.16712 Alpha virt. eigenvalues -- 0.17217 0.17408 0.17538 0.18110 0.18367 Alpha virt. eigenvalues -- 0.18857 0.19809 0.20235 0.20819 0.21173 Alpha virt. eigenvalues -- 0.21693 0.22074 0.22462 0.23547 0.24375 Alpha virt. eigenvalues -- 0.25065 0.25260 0.25978 0.26928 0.27463 Alpha virt. eigenvalues -- 0.28997 0.30078 0.30294 0.30626 0.32241 Alpha virt. eigenvalues -- 0.33002 0.33580 0.34241 0.35376 0.36692 Alpha virt. eigenvalues -- 0.37763 0.38089 0.38879 0.39892 0.40635 Alpha virt. eigenvalues -- 0.43519 0.43669 0.44151 0.45227 0.48236 Alpha virt. eigenvalues -- 0.48752 0.49947 0.50400 0.50953 0.51798 Alpha virt. eigenvalues -- 0.51898 0.52094 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0.93494 0.93745 0.94959 0.95632 Alpha virt. eigenvalues -- 0.95779 0.96845 0.98124 0.98273 0.98910 Alpha virt. eigenvalues -- 0.99912 1.00097 1.00746 1.01975 1.02581 Alpha virt. eigenvalues -- 1.04135 1.04670 1.05397 1.07324 1.09081 Alpha virt. eigenvalues -- 1.09770 1.11749 1.12670 1.13207 1.14037 Alpha virt. eigenvalues -- 1.15297 1.15994 1.16729 1.17091 1.17915 Alpha virt. eigenvalues -- 1.19087 1.19634 1.21159 1.21842 1.22188 Alpha virt. eigenvalues -- 1.23145 1.23444 1.24306 1.25352 1.27062 Alpha virt. eigenvalues -- 1.27967 1.28642 1.29491 1.31002 1.31498 Alpha virt. eigenvalues -- 1.32105 1.32603 1.34347 1.35041 1.35994 Alpha virt. eigenvalues -- 1.36674 1.36994 1.37245 1.37790 1.38113 Alpha virt. eigenvalues -- 1.38386 1.39056 1.39554 1.40053 1.41623 Alpha virt. eigenvalues -- 1.42916 1.43235 1.43420 1.44663 1.45392 Alpha virt. eigenvalues -- 1.46063 1.47594 1.48543 1.49246 1.50198 Alpha virt. eigenvalues -- 1.51537 1.52161 1.52316 1.53448 1.54534 Alpha virt. eigenvalues -- 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18 C -0.000066 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000142 0.363347 0.005304 -0.000026 20 C 0.000002 -0.000068 -0.027953 0.005158 0.373622 0.000008 21 C 0.000000 0.001230 -0.000001 0.000003 0.000000 0.392166 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002863 -0.028904 -0.034766 -0.000003 24 C 0.000001 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000479 0.000037 -0.000000 0.000000 0.005541 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 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 -0.004172 -0.000185 -0.000018 0.000004 0.000000 -0.000007 33 H 0.000000 0.000473 -0.000020 -0.000000 -0.000000 -0.000067 34 H -0.000008 0.000104 -0.000037 -0.000001 -0.000000 0.001649 35 H -0.026713 -0.000149 0.000060 0.000000 -0.000000 0.000000 36 H -0.026659 -0.000052 0.000010 -0.000001 -0.000003 0.000000 37 H 0.556308 0.000004 0.000008 0.000000 0.000000 0.000000 38 H 0.000004 0.348165 -0.000297 -0.000000 0.000001 -0.000020 39 H 0.000008 -0.000297 0.521093 0.000010 -0.004272 0.000000 40 H 0.000000 -0.000000 0.000010 0.510209 -0.000109 0.000016 41 H 0.000000 0.000001 -0.004272 -0.000109 0.523489 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000016 -0.000000 0.472432 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 -0.000101 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 -0.029375 0.000000 -0.000044 0.000118 -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 0.000558 -0.000000 -0.000000 5 N 0.000000 0.005042 0.000000 -0.000000 0.000000 0.000000 6 N 0.003917 -0.000000 0.000009 0.016332 0.000001 -0.000003 7 N 0.000000 -0.047752 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040262 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000545 0.000527 10 C 0.000001 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000000 -0.000137 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000009 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000002 -0.000000 -0.000000 15 C 0.002452 -0.000000 -0.000000 -0.000412 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000018 -0.000000 0.000000 0.000000 0.000000 18 C -0.005681 0.000000 -0.010257 -0.010907 -0.000163 -0.000156 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 0.006027 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363526 -0.000000 0.004618 0.000656 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005541 0.000000 -0.034585 -0.039622 0.002631 0.002828 25 C 0.000000 0.404373 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002430 -0.000000 0.373567 0.004537 -0.028230 0.000463 27 C -0.000180 0.000000 0.004610 0.375506 0.000516 -0.028339 28 C 0.000068 -0.000000 -0.032639 0.000417 0.379414 0.003889 29 C 0.000002 -0.000000 0.000481 -0.034068 0.003822 0.380273 30 C 0.000000 0.000000 0.003413 0.003557 -0.038959 -0.040026 31 C 0.000000 0.000000 -0.000199 -0.000180 -0.005300 -0.005482 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000027 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 0.000167 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 -0.000101 -0.000000 -0.000000 0.000000 0.000000 43 H 0.468793 -0.000000 0.002159 -0.000009 -0.000001 0.000000 44 H -0.000000 0.500327 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002159 -0.000000 0.539331 -0.000130 -0.004218 0.000015 46 H -0.000009 -0.000000 -0.000130 0.518666 0.000014 -0.004145 47 H -0.000001 0.000000 -0.004218 0.000014 0.520371 -0.000130 48 H 0.000000 0.000000 0.000015 -0.004145 -0.000130 0.520640 Mulliken charges: 1 1 S 0.300981 2 F -0.302750 3 F -0.296458 4 O -0.576308 5 N -0.282125 6 N -0.457982 7 N -0.325483 8 N -0.505819 9 N -0.528855 10 C 0.218138 11 C -0.150790 12 C -0.119559 13 C -0.011995 14 C -0.381726 15 C 0.036350 16 C 0.339445 17 C -0.148873 18 C 0.255420 19 C -0.240326 20 C -0.189834 21 C 0.272674 22 C -0.391991 23 C 0.362943 24 C 0.054429 25 C 0.209677 26 C -0.155750 27 C -0.145403 28 C -0.117161 29 C -0.111413 30 C 0.041664 31 C 0.276824 32 H 0.161094 33 H 0.197720 34 H 0.180696 35 H 0.166048 36 H 0.143687 37 H 0.144202 38 H 0.349251 39 H 0.162287 40 H 0.177116 41 H 0.164329 42 H 0.193492 43 H 0.197481 44 H 0.172476 45 H 0.153871 46 H 0.168979 47 H 0.169684 48 H 0.169644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300981 2 F -0.302750 3 F -0.296458 4 O -0.227057 5 N -0.282125 6 N -0.457982 7 N -0.325483 8 N -0.505819 9 N -0.528855 10 C 0.218138 11 C 0.010304 12 C 0.258858 13 C -0.011995 14 C 0.072211 15 C 0.036350 16 C 0.339445 17 C 0.013414 18 C 0.255420 19 C -0.063210 20 C -0.025506 21 C 0.466166 22 C -0.194511 23 C 0.362943 24 C 0.054429 25 C 0.382154 26 C -0.001879 27 C 0.023576 28 C 0.052523 29 C 0.058231 30 C 0.041664 31 C 0.276824 Electronic spatial extent (au): = 17200.5625 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0237 Y= -3.0472 Z= 5.0532 Tot= 7.7497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.7706 YY= -189.0895 ZZ= -165.8808 XY= -4.1922 XZ= 25.6656 YZ= -5.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5236 YY= 12.1575 ZZ= 35.3662 XY= -4.1922 XZ= 25.6656 YZ= -5.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -579.0658 YYY= 16.9054 ZZZ= -39.3181 XYY= 7.5791 XXY= -142.0989 XXZ= 224.3955 XZZ= -32.2944 YZZ= 15.7923 YYZ= -34.5162 XYZ= 22.7241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25095.2604 YYYY= -2724.1050 ZZZZ= -1973.7420 XXXY= -546.6866 XXXZ= 1672.5532 YYYX= 400.0601 YYYZ= 87.2537 ZZZX= 70.1903 ZZZY= 166.0197 XXYY= -3813.2137 XXZZ= -3393.3890 YYZZ= -783.7565 XXYZ= 94.0029 YYXZ= 57.9244 ZZXY= -20.7476 N-N= 3.112209956554D+03 E-N=-1.042456820692D+04 KE= 1.781285608104D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\06-Jun-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0.755617 0497,-1.6481658533,2.6251763163\F,-3.5596959613,-0.9924237364,1.760091 0339\F,-6.9573575497,-0.90007944,-1.465839336\O,-0.7701650475,0.263991 4834,-1.2138351205\N,-2.1245538846,1.9851488944,0.7569598423\N,1.55275 45808,-1.0740048603,0.2586860411\N,-1.8449722103,2.6936075556,-0.35847 10173\N,-3.712053255,3.4860644324,0.6289383539\N,8.6025931948,0.953144 5853,-1.736082065\C,-1.4952678041,-0.2207130796,-0.1082440933\C,-0.875 4583771,-1.5891495691,0.2997374675\C,-1.3685851328,0.7918644166,1.0580 396421\C,-2.9714957797,-0.4187939439,-0.4656808665\C,-0.8029510069,-2. 5410483962,-0.8954831408\C,0.4857233117,-1.4155261749,0.9118230931\C,- 3.9335097307,-0.7895859264,0.4742055442\C,-3.4195959698,-0.2202243905, -1.772637281\C,2.6510723439,-0.9705299053,1.0802877431\C,-5.2750066594 ,-0.9575130412,0.1703149203\C,-4.7555257073,-0.3783039614,-2.129774768 9\C,-3.2450237915,2.4596697712,1.3213680306\C,2.4058173439,-1.24461044 73,2.4033900963\C,-5.6634224615,-0.7444539018,-1.1459415131\C,3.937303 9629,-0.5730214146,0.4954481357\C,-2.8254841982,3.5822949915,-0.389080 5914\C,5.1350613102,-0.6511801327,1.2223834367\C,3.9736985639,-0.09891 48542,-0.8248888547\C,6.3363971474,-0.2583445764,0.65417088\C,5.169954 3117,0.2951111236,-1.4043379736\C,6.359047518,0.2187243842,-0.66514119 88\C,7.5956584217,0.6233831655,-1.255841344\H,-1.5367927532,-2.0137547 908,1.0622801562\H,-0.3160149566,1.0587686617,1.178592184\H,-1.7456136 228,0.38460951,1.9948515078\H,-0.1300331035,-2.1391446458,-1.654284315 5\H,-1.7933065993,-2.6755880923,-1.3384547365\H,-0.4287779408,-3.51776 21265,-0.5777953531\H,-0.9776213192,1.2153193151,-1.288383149\H,-2.687 3684216,0.0599050779,-2.5218159551\H,-5.989042528,-1.2417346495,0.9345 477778\H,-5.0941962953,-0.2222337456,-3.148238044\H,-3.6691765201,2.03 71805185,2.2211953008\H,3.0885565952,-1.2208834933,3.2413404897\H,-2.8 924479182,4.3252209887,-1.171664272\H,5.1346923709,-1.0337104853,2.238 1807912\H,3.0464348719,-0.0427281838,-1.3851056486\H,7.2598200953,-0.3 229850752,1.22066192\H,5.1919095119,0.6639230181,-2.4248720662\\Versio n=ES64L-G16RevA.03\HF=-1794.2585737\RMSD=2.552e-09\RMSF=1.023e-06\Dipo le=-1.9764867,-1.1988801,1.9880637\Quadrupole=-35.3326411,9.0387668,26 .2938744,-3.1167669,19.081771,-4.2291256\PG=C01 [X(C22H17F2N5O1S1)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 13 hours 27 minutes 16.1 seconds. Elapsed time: 0 days 3 hours 22 minutes 4.5 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 6 03:48:56 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-12529.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7556170497,-1.6481658533,2.6251763163 F,0,-3.5596959613,-0.9924237364,1.7600910339 F,0,-6.9573575497,-0.90007944,-1.465839336 O,0,-0.7701650475,0.2639914834,-1.2138351205 N,0,-2.1245538846,1.9851488944,0.7569598423 N,0,1.5527545808,-1.0740048603,0.2586860411 N,0,-1.8449722103,2.6936075556,-0.3584710173 N,0,-3.712053255,3.4860644324,0.6289383539 N,0,8.6025931948,0.9531445853,-1.736082065 C,0,-1.4952678041,-0.2207130796,-0.1082440933 C,0,-0.8754583771,-1.5891495691,0.2997374675 C,0,-1.3685851328,0.7918644166,1.0580396421 C,0,-2.9714957797,-0.4187939439,-0.4656808665 C,0,-0.8029510069,-2.5410483962,-0.8954831408 C,0,0.4857233117,-1.4155261749,0.9118230931 C,0,-3.9335097307,-0.7895859264,0.4742055442 C,0,-3.4195959698,-0.2202243905,-1.772637281 C,0,2.6510723439,-0.9705299053,1.0802877431 C,0,-5.2750066594,-0.9575130412,0.1703149203 C,0,-4.7555257073,-0.3783039614,-2.1297747689 C,0,-3.2450237915,2.4596697712,1.3213680306 C,0,2.4058173439,-1.2446104473,2.4033900963 C,0,-5.6634224615,-0.7444539018,-1.1459415131 C,0,3.9373039629,-0.5730214146,0.4954481357 C,0,-2.8254841982,3.5822949915,-0.3890805914 C,0,5.1350613102,-0.6511801327,1.2223834367 C,0,3.9736985639,-0.0989148542,-0.8248888547 C,0,6.3363971474,-0.2583445764,0.65417088 C,0,5.1699543117,0.2951111236,-1.4043379736 C,0,6.359047518,0.2187243842,-0.6651411988 C,0,7.5956584217,0.6233831655,-1.255841344 H,0,-1.5367927532,-2.0137547908,1.0622801562 H,0,-0.3160149566,1.0587686617,1.178592184 H,0,-1.7456136228,0.38460951,1.9948515078 H,0,-0.1300331035,-2.1391446458,-1.6542843155 H,0,-1.7933065993,-2.6755880923,-1.3384547365 H,0,-0.4287779408,-3.5177621265,-0.5777953531 H,0,-0.9776213192,1.2153193151,-1.288383149 H,0,-2.6873684216,0.0599050779,-2.5218159551 H,0,-5.989042528,-1.2417346495,0.9345477778 H,0,-5.0941962953,-0.2222337456,-3.148238044 H,0,-3.6691765201,2.0371805185,2.2211953008 H,0,3.0885565952,-1.2208834933,3.2413404897 H,0,-2.8924479182,4.3252209887,-1.171664272 H,0,5.1346923709,-1.0337104853,2.2381807912 H,0,3.0464348719,-0.0427281838,-1.3851056486 H,0,7.2598200953,-0.3229850752,1.22066192 H,0,5.1919095119,0.6639230181,-2.4248720662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.75 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7132 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3544 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3419 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4082 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9765 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3507 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4443 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3413 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2968 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3755 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3237 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3233 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3534 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1633 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5567 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5497 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5317 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5297 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5025 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.095 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0889 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3951 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3958 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0909 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3857 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3918 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0844 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3733 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4678 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3888 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0838 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3879 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0846 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0808 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0811 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4033 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4034 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0811 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3858 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0854 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3864 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0848 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4031 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0853 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4022 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0854 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4289 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.4553 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.6103 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.813 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5635 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9252 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.0842 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.5871 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.5657 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.6574 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.8969 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.95 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1574 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.3422 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 109.8097 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.1696 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.4624 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.4337 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.3201 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.3559 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.9538 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 109.8869 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.991 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.886 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7486 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.0121 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2703 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.8013 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.6297 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.567 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.0878 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5024 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.1919 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8016 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6739 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.5354 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.6534 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.5464 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.7959 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2819 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.2104 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.5061 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.1559 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8309 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 120.012 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7001 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.8216 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4728 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3878 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9932 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6188 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4208 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.6224 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.9568 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4284 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.6746 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.8955 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.1059 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.8704 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0198 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5423 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4958 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 121.9618 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7673 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.2812 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.9514 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.8421 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.5991 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5574 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.7801 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2738 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.9418 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.7725 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7638 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.4633 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.7307 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.4449 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.8234 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.7294 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.4662 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8043 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.0343 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.9308 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.0348 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9718 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9698 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.2985 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -178.9851 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.2614 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.081 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -163.226 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -43.8061 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 77.166 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1572 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.8067 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -58.114 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.9619 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.5046 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 111.2376 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -129.6865 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -11.1439 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2281 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.1957 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.4316 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 8.9923 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2444 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.0122 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0358 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.1643 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.1488 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.433 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0493 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.3968 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.5552 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8722 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.126 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 70.4056 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.1243 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.7399 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.2083 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.2618 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 67.499 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.9694 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.4993 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 71.0652 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -48.1592 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -169.0326 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -171.0833 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 69.6922 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -51.1812 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -50.6031 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -169.8275 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 69.2991 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -174.8121 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.6498 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 66.5927 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.9454 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.3799 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.082 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.9515 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2553 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.198 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.2299 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.5632 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 59.6206 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8164 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.9767 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9659 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 107.8743 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.3266 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -128.113 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 52.6861 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -8.6729 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 172.1262 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.3104 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2167 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.7927 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2656 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.3497 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 1.0404 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1446 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4653 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.7118 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.1431 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1756 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6793 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0552 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9696 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6568 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.368 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1888 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.0847 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.3174 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0439 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.7413 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.3971 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 11.1623 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -168.6992 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9699 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0432 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.116 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.8971 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8594 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1538 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1162 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8705 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.379 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.3886 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.483 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.7493 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.4741 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.3265 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.3914 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.808 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2477 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8756 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 178.9948 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6331 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0663 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8098 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.8635 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0126 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0852 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9227 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.5451 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2924 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1753 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9873 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9478 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.1104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755617 -1.648166 2.625176 2 9 0 -3.559696 -0.992424 1.760091 3 9 0 -6.957358 -0.900079 -1.465839 4 8 0 -0.770165 0.263991 -1.213835 5 7 0 -2.124554 1.985149 0.756960 6 7 0 1.552755 -1.074005 0.258686 7 7 0 -1.844972 2.693608 -0.358471 8 7 0 -3.712053 3.486064 0.628938 9 7 0 8.602593 0.953145 -1.736082 10 6 0 -1.495268 -0.220713 -0.108244 11 6 0 -0.875458 -1.589150 0.299737 12 6 0 -1.368585 0.791864 1.058040 13 6 0 -2.971496 -0.418794 -0.465681 14 6 0 -0.802951 -2.541048 -0.895483 15 6 0 0.485723 -1.415526 0.911823 16 6 0 -3.933510 -0.789586 0.474206 17 6 0 -3.419596 -0.220224 -1.772637 18 6 0 2.651072 -0.970530 1.080288 19 6 0 -5.275007 -0.957513 0.170315 20 6 0 -4.755526 -0.378304 -2.129775 21 6 0 -3.245024 2.459670 1.321368 22 6 0 2.405817 -1.244610 2.403390 23 6 0 -5.663422 -0.744454 -1.145942 24 6 0 3.937304 -0.573021 0.495448 25 6 0 -2.825484 3.582295 -0.389081 26 6 0 5.135061 -0.651180 1.222383 27 6 0 3.973699 -0.098915 -0.824889 28 6 0 6.336397 -0.258345 0.654171 29 6 0 5.169954 0.295111 -1.404338 30 6 0 6.359048 0.218724 -0.665141 31 6 0 7.595658 0.623383 -1.255841 32 1 0 -1.536793 -2.013755 1.062280 33 1 0 -0.316015 1.058769 1.178592 34 1 0 -1.745614 0.384610 1.994852 35 1 0 -0.130033 -2.139145 -1.654284 36 1 0 -1.793307 -2.675588 -1.338455 37 1 0 -0.428778 -3.517762 -0.577795 38 1 0 -0.977621 1.215319 -1.288383 39 1 0 -2.687368 0.059905 -2.521816 40 1 0 -5.989043 -1.241735 0.934548 41 1 0 -5.094196 -0.222234 -3.148238 42 1 0 -3.669177 2.037181 2.221195 43 1 0 3.088557 -1.220883 3.241340 44 1 0 -2.892448 4.325221 -1.171664 45 1 0 5.134692 -1.033710 2.238181 46 1 0 3.046435 -0.042728 -1.385106 47 1 0 7.259820 -0.322985 1.220662 48 1 0 5.191910 0.663923 -2.424872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449752 0.000000 3 F 8.762763 4.686071 0.000000 4 O 4.552182 4.266650 6.300787 0.000000 5 N 4.998659 3.454250 6.051559 2.946317 0.000000 6 N 2.562297 5.328980 8.684829 3.058514 4.809293 7 N 5.875050 4.584257 6.346443 2.791038 1.350654 8 N 7.092627 4.621642 5.844515 4.736272 2.188445 9 N 9.346787 12.803505 15.672254 9.412559 11.061283 10 C 3.817812 2.889304 5.669129 1.408206 2.451613 11 C 2.841048 3.113494 6.370367 2.395020 3.813778 12 C 3.594704 2.911619 6.361369 2.407939 1.444322 13 C 4.995610 2.372571 4.137517 2.423177 2.826854 14 C 3.952394 4.129159 6.394905 2.823238 4.996365 15 C 1.750012 4.154996 7.830608 2.986044 4.289769 16 C 5.229890 1.354393 3.594390 3.737145 3.324368 17 C 6.229943 3.618852 3.615534 2.750674 3.597175 18 C 2.537444 6.247900 9.940304 4.300222 5.625583 19 C 6.547654 2.338995 2.347468 4.868423 4.350720 20 C 7.388830 4.115605 2.358203 4.139395 4.565212 21 C 5.880421 3.494059 5.730433 4.168115 1.341335 22 C 1.713245 6.005396 10.136996 5.044508 5.802270 23 C 7.499473 3.596134 1.341947 4.996553 4.857505 24 C 3.976784 7.614475 11.074623 5.077648 6.584736 25 C 7.019099 5.107451 6.190595 3.989448 2.087004 26 C 4.705459 8.718049 12.390121 6.453247 7.737497 27 C 4.965801 8.014519 10.979102 4.773596 6.635831 28 C 6.079603 9.984718 13.477024 7.366513 8.753943 29 C 6.284877 9.374335 12.186220 5.943255 7.793413 30 C 6.760910 10.282514 13.387288 7.150440 8.781465 31 C 8.185866 11.668274 14.634046 8.373645 10.019396 32 H 2.798471 2.371117 6.083928 3.310068 4.053383 33 H 3.250922 3.881623 7.411986 2.561568 2.075275 34 H 3.284150 2.289591 6.386633 3.355848 2.058567 35 H 4.397638 4.973481 6.941409 2.525634 5.177066 36 H 4.823171 3.943876 5.462241 3.115040 5.120836 37 H 3.893226 4.652493 7.089657 3.850033 5.910944 38 H 5.149719 4.564475 6.345364 0.976535 2.468100 39 H 6.423643 4.494784 4.502162 2.329836 3.843656 40 H 6.965188 2.577868 2.610789 5.841185 5.037716 41 H 8.341817 5.199959 2.600252 4.761888 5.379766 42 H 5.772675 3.066448 5.747509 4.831967 2.128979 43 H 2.450477 6.815098 11.098687 6.078090 6.605097 44 H 7.962771 6.108826 6.626748 4.582515 3.128129 45 H 4.438876 8.707621 12.647343 6.961881 8.000261 46 H 4.889544 7.378018 10.040788 3.832733 5.953138 47 H 6.784793 10.853620 14.480279 8.411420 9.675173 48 H 7.108406 9.841138 12.287007 6.096957 8.087047 6 7 8 9 10 6 N 0.000000 7 N 5.110806 0.000000 8 N 6.974921 2.255872 0.000000 9 N 7.601885 10.680761 12.792948 0.000000 10 C 3.186406 2.945874 4.381527 10.295368 0.000000 11 C 2.482595 4.440181 5.823439 10.022040 1.556673 12 C 3.557339 2.418693 3.596482 10.356521 1.549703 13 C 4.628482 3.311736 4.122443 11.724149 1.531746 14 C 3.005607 5.364309 6.863878 10.068776 2.546174 15 C 1.296835 4.891908 6.459639 8.860337 2.528328 16 C 5.497858 4.145838 4.284177 12.848204 2.570581 17 C 5.438703 3.601350 4.426022 12.079369 2.544257 18 C 1.375514 5.975813 7.781665 6.859524 4.378010 19 C 6.829327 5.037403 4.732710 14.137636 3.860945 20 C 6.781087 4.587535 4.861345 13.430082 3.839362 21 C 6.052671 2.199257 1.323277 12.328165 3.505694 22 C 2.314428 6.419241 7.934501 7.769517 4.751330 23 C 7.358994 5.198167 4.985512 14.378780 4.327197 24 C 2.448084 6.695876 8.660639 5.392016 5.477354 25 C 6.424150 1.323671 1.353376 11.803720 4.038715 26 C 3.733687 7.899846 9.784703 4.832200 6.776218 27 C 2.825934 6.470908 8.604445 4.833608 5.517065 28 C 4.868773 8.756385 10.723460 3.509510 7.868778 29 C 4.210019 7.487043 9.654349 3.510851 6.809634 30 C 5.062120 8.574674 10.666641 2.592255 7.886286 31 C 6.456904 9.706524 11.815739 1.163311 9.201870 32 H 3.327791 4.926740 5.930224 10.928882 2.141693 33 H 2.981149 2.715322 4.210340 9.383392 2.164176 34 H 4.002632 3.298404 3.918115 11.014921 2.202748 35 H 2.761477 5.289201 7.048897 9.264324 2.816822 36 H 4.038818 5.458141 6.746717 11.018191 2.762002 37 H 3.255476 6.374545 7.828773 10.143781 3.496915 38 H 3.746629 1.949967 4.038505 9.594252 1.929475 39 H 5.195728 3.510852 4.766109 11.352466 2.706507 40 H 7.573878 5.859363 5.256440 14.995519 4.724819 41 H 7.517619 5.180964 5.470727 13.819470 4.711035 42 H 6.387447 3.226964 2.153227 12.939533 3.905157 43 H 3.358048 7.254074 8.673425 7.739879 5.764677 44 H 7.138443 2.102534 2.148978 11.992724 4.873242 45 H 4.092713 8.327738 10.063942 5.636372 7.079763 46 H 2.448809 5.698015 7.885804 5.655603 4.721135 47 H 5.836097 9.720634 11.629316 3.489109 8.855959 48 H 4.844102 7.609687 9.827044 3.491539 7.132159 11 12 13 14 15 11 C 0.000000 12 C 2.547042 0.000000 13 C 2.519716 2.521258 0.000000 14 C 1.529680 3.904421 3.064520 0.000000 15 C 1.502534 2.886592 3.852708 2.488742 0.000000 16 C 3.165663 3.069314 1.395114 3.839800 4.484744 17 C 3.555465 3.639190 1.395836 3.605892 4.887391 18 C 3.664474 4.389097 5.857278 4.277906 2.217011 19 C 4.446542 4.371328 2.449668 4.862385 5.826287 20 C 4.735356 4.796126 2.440002 4.671594 6.147995 21 C 4.801199 2.524270 3.399105 5.990437 5.394752 22 C 3.912906 4.494809 6.150531 4.781162 2.437364 23 C 5.072287 5.065909 2.795582 5.187934 6.518951 24 C 4.922753 5.507439 6.977039 5.317691 3.577232 25 C 5.569642 3.464566 4.004485 6.468572 6.134710 26 C 6.152837 6.663843 8.283709 6.581561 4.721972 27 C 5.196143 5.734013 6.961830 5.365201 4.112859 28 C 7.342174 7.786707 9.376390 7.653918 5.969576 29 C 6.557540 7.004468 8.226418 6.631616 5.498445 30 C 7.519141 7.938145 9.354424 7.678778 6.297105 31 C 8.892409 9.259595 10.647781 8.982212 7.707600 32 H 1.095045 2.810660 2.633807 2.156247 2.114494 33 H 2.845494 1.092554 3.455199 4.183011 2.614591 34 H 2.743412 1.088863 2.863994 4.219256 3.064687 35 H 2.162488 4.181092 3.527931 1.090928 2.736364 36 H 2.169439 4.236366 2.691279 1.093220 3.441727 37 H 2.165441 4.704474 4.010185 1.093115 2.733985 38 H 3.224533 2.416168 2.706049 3.780897 3.728758 39 H 3.736785 3.884626 2.130158 3.600131 4.902579 40 H 5.164535 5.049693 3.426873 5.650909 6.477138 41 H 5.617361 5.709759 3.426457 5.372764 7.003110 42 H 4.964588 2.862947 3.706464 6.236114 5.558672 43 H 4.949956 5.355751 7.149097 5.830950 3.498468 44 H 6.419739 4.447285 4.796909 7.182474 6.979193 45 H 6.339400 6.856973 8.567338 6.880954 4.849528 46 H 4.539974 5.114480 6.099365 4.615095 3.703741 47 H 8.284566 8.701650 10.369800 8.625900 6.868582 48 H 7.022306 7.428804 8.464744 6.967727 6.132359 16 17 18 19 20 16 C 0.000000 17 C 2.374149 0.000000 18 C 6.614892 6.749456 0.000000 19 C 1.385699 2.785894 7.978154 0.000000 20 C 2.761445 1.391849 8.094006 2.428118 0.000000 21 C 3.427734 4.096972 6.825565 4.137982 4.716577 22 C 6.641978 7.240443 1.373270 8.004006 8.519678 23 C 2.370551 2.387953 8.610344 1.388810 1.387901 24 C 7.873821 7.706663 1.467802 9.226062 9.082676 25 C 4.591985 4.089786 7.271859 5.188732 4.737238 26 C 9.100434 9.074031 2.508461 10.467579 10.446776 27 C 8.042923 7.454780 2.477650 9.341636 8.830637 28 C 10.285212 10.053370 3.777619 11.642493 11.436586 29 C 9.358341 8.612873 3.757656 10.637002 9.974713 30 C 10.404400 9.850944 4.267309 11.723171 11.226546 31 C 11.743563 11.059592 5.696226 13.045581 12.422515 32 H 2.754755 3.846876 4.315884 3.985661 4.819145 33 H 4.122965 4.469653 3.596015 5.447349 5.720116 34 H 2.911699 4.166775 4.690808 4.193667 5.162766 35 H 4.562698 3.810182 4.071620 5.585353 4.972105 36 H 3.379824 2.976935 5.339480 4.165382 3.831246 37 H 4.564296 4.609381 4.327021 5.531770 5.566470 38 H 3.982919 2.873765 4.853448 5.031553 4.185706 39 H 3.354199 1.084388 6.521955 3.870217 2.150116 40 H 2.154430 3.869676 8.645599 1.083827 3.414257 41 H 3.845930 2.167157 8.856047 3.403839 1.084584 42 H 3.333535 4.594439 7.091794 3.969004 5.093688 43 H 7.559925 8.276312 2.219058 8.913459 9.544027 44 H 5.473020 4.615206 7.990424 5.948510 5.148998 45 H 9.241401 9.482841 2.740999 10.613374 10.831667 46 H 7.261850 6.480065 2.663699 8.514843 7.844599 47 H 11.227891 11.091453 4.656133 12.594750 12.473853 48 H 9.684556 8.681311 4.627465 10.905062 10.006237 21 22 23 24 25 21 C 0.000000 22 C 6.842841 0.000000 23 C 4.711972 8.829527 0.000000 24 C 7.839974 2.537070 9.741535 0.000000 25 C 2.088525 7.646138 5.229483 7.986510 0.000000 26 C 8.939408 3.032443 11.055538 1.403270 9.159116 27 C 7.953787 3.767314 9.664052 1.403350 7.744038 28 C 9.981803 4.413836 12.143821 2.424843 9.988942 29 C 9.106407 4.950756 10.886208 2.425339 8.704215 30 C 10.060131 5.213949 12.070570 2.799763 9.784960 31 C 11.293111 6.619201 13.329902 4.228706 10.867688 32 H 4.795488 4.234895 4.849375 5.688826 5.923086 33 H 3.249923 3.770153 6.103264 4.606533 3.888858 34 H 2.647203 4.478352 5.146707 5.954899 4.132124 35 H 6.301331 4.867797 5.729046 4.859766 6.449889 36 H 5.962635 5.803597 4.329450 6.373687 6.413096 37 H 6.875155 4.699959 5.951095 5.374572 7.496041 38 H 3.674279 5.579256 5.081115 5.526003 3.134632 39 H 4.565075 7.204162 3.375933 7.306898 4.120057 40 H 4.623815 8.522393 2.163736 9.958531 5.918729 41 H 5.530771 9.387014 2.146142 9.745127 5.218663 42 H 1.080783 6.907163 4.801262 8.224956 3.148450 43 H 7.572781 1.081137 9.801651 2.946188 8.439571 44 H 3.133656 8.477951 5.777592 8.568404 1.081138 45 H 9.124905 2.741994 11.319684 2.164045 9.569452 46 H 7.291738 4.025868 8.741352 2.147403 6.972252 47 H 10.867615 5.080313 13.144910 3.409922 10.934160 48 H 9.404300 5.892107 11.020772 3.410621 8.771542 26 27 28 29 30 26 C 0.000000 27 C 2.417661 0.000000 28 C 1.385782 2.792021 0.000000 29 C 2.792194 1.386379 2.429889 0.000000 30 C 2.411975 2.411701 1.403101 1.402209 0.000000 31 C 3.717613 3.718337 2.451801 2.452316 1.428944 32 H 6.811452 6.131357 8.076827 7.509695 8.385239 33 H 5.713149 4.873993 6.801793 6.111510 6.975779 34 H 7.000947 6.394940 8.217646 7.706334 8.531624 35 H 6.181462 4.657365 7.119066 5.837631 6.974677 36 H 7.658877 6.337298 8.712388 7.570759 8.677054 37 H 6.512622 5.579549 7.609805 6.824000 7.748776 38 H 6.866779 5.143696 7.709738 6.217147 7.430232 39 H 8.701441 6.875653 9.571652 7.939874 9.236347 40 H 11.143486 10.181251 12.367786 11.504586 12.536637 41 H 11.132117 9.361617 12.046497 10.424088 11.727617 42 H 9.259563 8.500298 10.384436 9.711309 10.592592 43 H 2.930688 4.310048 4.262440 5.311571 5.294259 44 H 9.743559 8.175402 10.464909 9.016554 10.134597 45 H 1.085437 3.406486 2.134098 3.877493 3.390710 46 H 3.395817 1.084812 3.876724 2.150312 3.400016 47 H 2.149957 3.877252 1.085265 3.411775 2.158957 48 H 3.877525 2.150792 3.411881 1.085354 2.158024 31 32 33 34 35 31 C 0.000000 32 H 9.784163 0.000000 33 H 8.289186 3.308206 0.000000 34 H 9.893603 2.581753 1.778910 0.000000 35 H 8.214416 3.061767 4.276263 4.721825 0.000000 36 H 9.952020 2.503468 4.739550 4.525264 1.775950 37 H 9.055408 2.485877 4.903289 4.856035 1.774447 38 H 8.593752 4.033015 2.558945 3.472682 3.479184 39 H 10.375974 4.297631 4.507113 4.625216 3.482584 40 H 13.885985 4.520493 6.126591 4.666468 6.468028 41 H 12.858019 5.795958 6.572172 6.167060 5.527148 42 H 11.873715 4.722311 3.645271 2.546039 6.707203 43 H 6.628720 5.174051 4.587249 5.244096 5.930402 44 H 11.122548 6.856451 4.778224 5.183673 7.046409 45 H 4.583722 6.844848 5.933920 7.029186 6.640076 46 H 4.599549 5.557033 4.369429 5.879665 3.815412 47 H 2.672353 8.959028 7.700928 9.066306 8.134721 48 H 2.673254 8.037762 6.593792 8.230504 6.064163 36 37 38 39 40 36 H 0.000000 37 H 1.774767 0.000000 38 H 3.975803 4.817491 0.000000 39 H 3.111690 4.656195 2.404074 0.000000 40 H 4.982637 6.195484 6.007735 4.953965 0.000000 41 H 4.493344 6.263690 4.740444 2.502964 4.302240 42 H 6.196788 7.013695 4.498563 5.231608 4.217644 43 H 6.850057 5.677420 6.556469 8.259280 9.366138 44 H 7.088530 8.242253 3.653994 4.478603 6.709398 45 H 7.967763 6.712111 7.406427 9.221616 11.201795 46 H 5.509739 4.980433 4.217235 5.846293 9.405225 47 H 9.697573 8.517957 8.747407 10.634816 13.283762 48 H 7.818304 7.245020 6.297520 7.902990 11.829240 41 42 43 44 45 41 H 0.000000 42 H 5.997203 0.000000 43 H 10.429835 7.571171 0.000000 44 H 5.425300 4.165325 9.273958 0.000000 45 H 11.588881 9.324096 2.286490 10.236219 0.000000 46 H 8.331310 7.901320 4.774288 7.375288 4.297798 47 H 13.104166 11.225614 4.721102 11.419176 2.461025 48 H 10.349517 10.099041 6.331078 8.962838 4.962791 46 47 48 46 H 0.000000 47 H 4.961974 0.000000 48 H 2.486671 4.305829 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865465 0.0629595 0.0602745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.2642612073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.2099565542 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-12529.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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3039 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1461 485. Error on total polarization charges = 0.00849 SCF Done: E(RAPFD) = -1794.25857374 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13853858D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.36D+02 1.03D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.93D+01 1.81D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.94D-01 1.63D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.60D-03 6.79D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.10D-05 2.67D-04. 130 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.71D-08 1.36D-05. 43 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.04D-11 3.75D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.12D-14 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 896 with 147 vectors. Isotropic polarizability for W= 0.000000 347.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01265 -24.77847 -24.76627 -19.19608 -14.47567 Alpha occ. eigenvalues -- -14.41193 -14.38128 -14.37587 -14.37396 -10.31723 Alpha occ. eigenvalues -- -10.31322 -10.30136 -10.29153 -10.28863 -10.27070 Alpha occ. eigenvalues -- -10.26960 -10.26501 -10.26383 -10.26106 -10.25688 Alpha occ. eigenvalues -- -10.24984 -10.24487 -10.24275 -10.24144 -10.23904 Alpha occ. eigenvalues -- -10.23562 -10.23541 -10.23465 -10.23067 -10.22887 Alpha occ. eigenvalues -- -10.20390 -8.02909 -5.97551 -5.97189 -5.96922 Alpha occ. eigenvalues -- -1.26302 -1.25442 -1.12216 -1.05975 -1.00148 Alpha occ. eigenvalues -- -0.93975 -0.93098 -0.90060 -0.89858 -0.87717 Alpha occ. eigenvalues -- -0.84707 -0.82978 -0.81825 -0.79160 -0.78447 Alpha occ. eigenvalues -- -0.78393 -0.76472 -0.74737 -0.69116 -0.67463 Alpha occ. eigenvalues -- -0.65742 -0.65634 -0.65467 -0.64270 -0.62355 Alpha occ. eigenvalues -- -0.61653 -0.60493 -0.58288 -0.57433 -0.56291 Alpha occ. eigenvalues -- -0.55757 -0.55325 -0.53546 -0.53261 -0.51397 Alpha occ. eigenvalues -- -0.51030 -0.49972 -0.49256 -0.48848 -0.48158 Alpha occ. eigenvalues -- -0.47874 -0.47045 -0.46392 -0.46048 -0.45481 Alpha occ. eigenvalues -- -0.45026 -0.44788 -0.44607 -0.44331 -0.43689 Alpha occ. eigenvalues -- -0.42680 -0.41675 -0.41355 -0.40446 -0.40251 Alpha occ. eigenvalues -- -0.38868 -0.38585 -0.38242 -0.37681 -0.37537 Alpha occ. eigenvalues -- -0.37315 -0.37167 -0.36914 -0.36358 -0.35860 Alpha occ. eigenvalues -- -0.34466 -0.33859 -0.31593 -0.30991 -0.30428 Alpha occ. eigenvalues -- -0.30143 -0.29410 -0.28771 -0.28347 -0.28153 Alpha occ. eigenvalues -- -0.27432 -0.26048 -0.23951 Alpha virt. eigenvalues -- -0.06602 -0.03219 -0.01848 -0.01625 -0.00806 Alpha virt. eigenvalues -- -0.00396 0.01184 0.03402 0.03649 0.04256 Alpha virt. eigenvalues -- 0.08047 0.08711 0.10053 0.10679 0.10799 Alpha virt. eigenvalues -- 0.12332 0.12760 0.13067 0.13735 0.14435 Alpha virt. eigenvalues -- 0.14758 0.15239 0.15437 0.15662 0.16712 Alpha virt. eigenvalues -- 0.17217 0.17408 0.17538 0.18110 0.18367 Alpha virt. eigenvalues -- 0.18857 0.19809 0.20235 0.20819 0.21173 Alpha virt. eigenvalues -- 0.21693 0.22074 0.22462 0.23547 0.24375 Alpha virt. eigenvalues -- 0.25065 0.25260 0.25978 0.26928 0.27463 Alpha virt. eigenvalues -- 0.28997 0.30078 0.30294 0.30626 0.32241 Alpha virt. eigenvalues -- 0.33002 0.33580 0.34241 0.35376 0.36692 Alpha virt. eigenvalues -- 0.37763 0.38089 0.38879 0.39892 0.40635 Alpha virt. eigenvalues -- 0.43519 0.43669 0.44151 0.45227 0.48236 Alpha virt. eigenvalues -- 0.48752 0.49947 0.50400 0.50953 0.51798 Alpha virt. eigenvalues -- 0.51898 0.52094 0.52476 0.53424 0.54134 Alpha virt. eigenvalues -- 0.54161 0.54536 0.54846 0.55355 0.56291 Alpha virt. eigenvalues -- 0.56612 0.57571 0.57732 0.58368 0.58450 Alpha virt. eigenvalues -- 0.58538 0.59220 0.59517 0.59923 0.60427 Alpha virt. eigenvalues -- 0.61195 0.61352 0.62061 0.62236 0.63305 Alpha virt. eigenvalues -- 0.63836 0.64543 0.65233 0.65726 0.65839 Alpha virt. eigenvalues -- 0.66180 0.66415 0.66564 0.67184 0.67934 Alpha virt. eigenvalues -- 0.68844 0.70116 0.71292 0.72046 0.72783 Alpha virt. eigenvalues -- 0.73039 0.73910 0.74755 0.74990 0.76212 Alpha virt. eigenvalues -- 0.76910 0.77318 0.78368 0.78676 0.79022 Alpha virt. eigenvalues -- 0.79230 0.79758 0.80052 0.80859 0.81319 Alpha virt. eigenvalues -- 0.82040 0.82562 0.82788 0.83107 0.83695 Alpha virt. eigenvalues -- 0.84147 0.84515 0.84909 0.85866 0.86341 Alpha virt. eigenvalues -- 0.86986 0.87377 0.88229 0.88435 0.88637 Alpha virt. eigenvalues -- 0.88869 0.89654 0.90450 0.90523 0.91380 Alpha virt. eigenvalues -- 0.92147 0.93494 0.93745 0.94959 0.95632 Alpha virt. eigenvalues -- 0.95779 0.96845 0.98124 0.98273 0.98910 Alpha virt. eigenvalues -- 0.99912 1.00097 1.00746 1.01975 1.02581 Alpha virt. eigenvalues -- 1.04135 1.04670 1.05397 1.07324 1.09081 Alpha virt. eigenvalues -- 1.09770 1.11749 1.12670 1.13207 1.14037 Alpha virt. eigenvalues -- 1.15297 1.15994 1.16729 1.17091 1.17915 Alpha virt. eigenvalues -- 1.19087 1.19634 1.21159 1.21842 1.22188 Alpha virt. eigenvalues -- 1.23145 1.23444 1.24306 1.25352 1.27062 Alpha virt. eigenvalues -- 1.27967 1.28642 1.29491 1.31002 1.31498 Alpha virt. eigenvalues -- 1.32105 1.32603 1.34347 1.35041 1.35994 Alpha virt. eigenvalues -- 1.36674 1.36994 1.37245 1.37790 1.38113 Alpha virt. eigenvalues -- 1.38386 1.39056 1.39554 1.40053 1.41623 Alpha virt. eigenvalues -- 1.42916 1.43235 1.43420 1.44663 1.45392 Alpha virt. eigenvalues -- 1.46063 1.47594 1.48543 1.49246 1.50198 Alpha virt. eigenvalues -- 1.51537 1.52161 1.52316 1.53448 1.54534 Alpha virt. eigenvalues -- 1.57539 1.59231 1.61042 1.62406 1.62947 Alpha virt. eigenvalues -- 1.64441 1.65904 1.67538 1.68654 1.70427 Alpha virt. eigenvalues -- 1.72029 1.73111 1.74925 1.74985 1.75205 Alpha virt. eigenvalues -- 1.76326 1.76906 1.77381 1.78479 1.79653 Alpha virt. eigenvalues -- 1.80217 1.80570 1.80900 1.81453 1.81806 Alpha virt. eigenvalues -- 1.82324 1.82934 1.84860 1.85636 1.86021 Alpha virt. eigenvalues -- 1.87289 1.88307 1.89099 1.89975 1.91299 Alpha virt. eigenvalues -- 1.91532 1.92317 1.92706 1.93186 1.93220 Alpha virt. eigenvalues -- 1.93629 1.93968 1.95314 1.95789 1.96571 Alpha virt. eigenvalues -- 1.96754 1.97840 1.97989 1.98793 2.00211 Alpha virt. eigenvalues -- 2.00795 2.01139 2.02799 2.03904 2.05091 Alpha virt. eigenvalues -- 2.05225 2.06179 2.06494 2.06750 2.08273 Alpha virt. eigenvalues -- 2.08799 2.09666 2.10611 2.11153 2.12014 Alpha virt. eigenvalues -- 2.12327 2.12895 2.14809 2.15340 2.16003 Alpha virt. eigenvalues -- 2.18028 2.18798 2.20655 2.21855 2.22743 Alpha virt. eigenvalues -- 2.23887 2.24458 2.24805 2.25659 2.26062 Alpha virt. eigenvalues -- 2.27103 2.27483 2.28083 2.28810 2.29381 Alpha virt. eigenvalues -- 2.29920 2.30978 2.31322 2.32815 2.32969 Alpha virt. eigenvalues -- 2.35137 2.35363 2.35682 2.37195 2.37862 Alpha virt. eigenvalues -- 2.39093 2.39821 2.40120 2.40972 2.41342 Alpha virt. eigenvalues -- 2.42153 2.44060 2.45232 2.45895 2.46806 Alpha virt. eigenvalues -- 2.47822 2.48914 2.49121 2.50135 2.50284 Alpha virt. eigenvalues -- 2.50768 2.52464 2.53842 2.54105 2.55632 Alpha virt. eigenvalues -- 2.56639 2.57206 2.57984 2.58452 2.58641 Alpha virt. eigenvalues -- 2.58722 2.59390 2.60093 2.61079 2.61385 Alpha virt. eigenvalues -- 2.61958 2.64221 2.64686 2.65896 2.65981 Alpha virt. eigenvalues -- 2.67027 2.68695 2.69320 2.69712 2.70121 Alpha virt. eigenvalues -- 2.71970 2.73154 2.75105 2.75710 2.76254 Alpha virt. eigenvalues -- 2.77506 2.78625 2.79600 2.80430 2.82454 Alpha virt. eigenvalues -- 2.83277 2.83781 2.84348 2.86926 2.88944 Alpha virt. eigenvalues -- 2.89993 2.91622 2.91710 2.94107 2.94798 Alpha virt. eigenvalues -- 2.97720 2.98185 3.02217 3.04963 3.05269 Alpha virt. eigenvalues -- 3.05721 3.06923 3.08894 3.11065 3.12993 Alpha virt. eigenvalues -- 3.14257 3.18542 3.19485 3.19857 3.20172 Alpha virt. eigenvalues -- 3.24443 3.25934 3.27110 3.31068 3.32273 Alpha virt. eigenvalues -- 3.35948 3.36668 3.39469 3.40729 3.46447 Alpha virt. eigenvalues -- 3.47261 3.47925 3.48478 3.50819 3.52532 Alpha virt. eigenvalues -- 3.54627 3.56567 3.57850 3.78620 3.82163 Alpha virt. eigenvalues -- 3.84363 3.97450 4.04161 4.06776 4.09308 Alpha virt. eigenvalues -- 4.10160 4.11032 4.14854 4.16385 4.16527 Alpha virt. eigenvalues -- 4.19051 4.19723 4.24629 4.29064 4.32949 Alpha virt. eigenvalues -- 4.37506 4.38443 4.42791 4.43487 4.44930 Alpha virt. eigenvalues -- 4.45294 4.49681 4.53402 4.61631 4.64842 Alpha virt. eigenvalues -- 4.65355 4.77031 4.87955 4.91769 5.32133 Alpha virt. eigenvalues -- 5.73520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.350441 -0.000076 -0.000000 0.000023 0.000050 -0.082681 2 F -0.000076 9.107300 -0.000001 0.000014 -0.000999 -0.000000 3 F -0.000000 -0.000001 9.083233 0.000000 -0.000000 -0.000000 4 O 0.000023 0.000014 0.000000 8.223201 -0.005588 0.003498 5 N 0.000050 -0.000999 -0.000000 -0.005588 6.766842 0.000008 6 N -0.082681 -0.000000 -0.000000 0.003498 0.000008 6.891817 7 N -0.000002 -0.000005 -0.000000 -0.017466 0.258499 0.000003 8 N 0.000000 0.000013 -0.000000 -0.000016 -0.075955 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002997 0.000186 0.000000 0.224832 -0.040654 -0.004090 11 C -0.064829 -0.006020 -0.000000 -0.063443 0.003879 -0.064558 12 C 0.003135 -0.002149 -0.000000 -0.044383 0.233348 -0.003285 13 C -0.000243 -0.058093 0.000016 -0.055062 -0.012925 0.000031 14 C 0.003565 0.000089 -0.000000 -0.002961 -0.000091 -0.006501 15 C 0.291651 -0.000010 0.000000 -0.003875 0.000396 0.441915 16 C -0.000059 0.268708 0.003338 0.003174 -0.000814 -0.000001 17 C 0.000004 0.003016 0.003226 -0.007206 0.000921 0.000002 18 C -0.089895 0.000000 -0.000000 0.000336 -0.000005 0.428729 19 C -0.000001 -0.037441 -0.037063 -0.000051 -0.000061 0.000000 20 C -0.000000 -0.000029 -0.040896 0.000959 0.000005 0.000000 21 C -0.000002 0.000323 0.000000 -0.000220 0.379007 -0.000000 22 C 0.317116 0.000000 0.000000 -0.000013 -0.000001 -0.108827 23 C -0.000000 0.002536 0.287186 -0.000016 0.000029 0.000000 24 C 0.003142 0.000000 -0.000000 0.000027 -0.000000 -0.068947 25 C 0.000000 -0.000001 0.000000 0.000229 -0.109260 -0.000000 26 C 0.000255 0.000000 0.000000 0.000000 0.000000 0.004704 27 C 0.000139 -0.000000 0.000000 -0.000129 0.000000 -0.007946 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000941 0.013067 0.000000 0.003118 0.000007 0.003713 33 H -0.002080 0.000174 0.000000 -0.000341 -0.035593 0.001757 34 H 0.001609 0.011264 0.000000 0.003470 -0.033276 0.000163 35 H 0.000231 -0.000002 -0.000000 0.007319 -0.000002 0.007502 36 H -0.000169 0.000008 0.000000 -0.000346 -0.000001 0.000270 37 H 0.000906 -0.000000 0.000000 0.000189 0.000001 -0.000244 38 H 0.000011 0.000002 0.000000 0.286152 -0.008416 0.000019 39 H 0.000000 -0.000019 -0.000021 0.020314 0.000052 -0.000000 40 H 0.000000 -0.000480 -0.001599 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000961 0.000004 -0.000001 0.000000 42 H -0.000000 0.001375 -0.000000 0.000001 -0.042320 -0.000000 43 H -0.029375 0.000000 -0.000000 -0.000000 0.000000 0.003917 44 H 0.000000 -0.000000 0.000000 0.000005 0.005042 -0.000000 45 H -0.000044 0.000000 0.000000 0.000000 0.000000 0.000009 46 H 0.000118 -0.000000 -0.000000 0.000558 -0.000000 0.016332 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 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002997 -0.064829 0.003135 2 F -0.000005 0.000013 0.000000 0.000186 -0.006020 -0.002149 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017466 -0.000016 -0.000000 0.224832 -0.063443 -0.044383 5 N 0.258499 -0.075955 0.000000 -0.040654 0.003879 0.233348 6 N 0.000003 0.000000 -0.000000 -0.004090 -0.064558 -0.003285 7 N 6.848970 -0.063574 -0.000000 0.000155 0.000055 -0.059254 8 N -0.063574 6.755133 0.000000 -0.000159 0.000000 0.005672 9 N -0.000000 0.000000 6.739605 -0.000000 0.000000 0.000000 10 C 0.000155 -0.000159 -0.000000 4.967940 0.346832 0.330484 11 C 0.000055 0.000000 0.000000 0.346832 5.158032 -0.053657 12 C -0.059254 0.005672 0.000000 0.330484 -0.053657 5.075398 13 C -0.001976 -0.000778 -0.000000 0.283174 -0.066658 -0.070902 14 C -0.000002 0.000000 -0.000000 -0.046703 0.354456 0.005482 15 C -0.000024 -0.000000 0.000000 -0.042097 0.319602 -0.007908 16 C 0.000036 -0.000208 0.000000 -0.050531 -0.000224 -0.005553 17 C 0.000912 -0.000192 -0.000000 -0.042293 -0.003336 0.003814 18 C 0.000000 -0.000000 -0.000000 0.000312 0.004969 -0.000120 19 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-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 -0.000101 -0.000000 -0.000000 0.000000 0.000000 43 H 0.468793 -0.000000 0.002159 -0.000009 -0.000001 0.000000 44 H -0.000000 0.500327 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002159 -0.000000 0.539331 -0.000130 -0.004218 0.000015 46 H -0.000009 -0.000000 -0.000130 0.518666 0.000014 -0.004145 47 H -0.000001 0.000000 -0.004218 0.000014 0.520371 -0.000130 48 H 0.000000 0.000000 0.000015 -0.004145 -0.000130 0.520641 Mulliken charges: 1 1 S 0.300981 2 F -0.302750 3 F -0.296458 4 O -0.576308 5 N -0.282125 6 N -0.457982 7 N -0.325484 8 N -0.505819 9 N -0.528858 10 C 0.218138 11 C -0.150790 12 C -0.119559 13 C -0.011994 14 C -0.381726 15 C 0.036349 16 C 0.339446 17 C -0.148873 18 C 0.255419 19 C -0.240326 20 C -0.189835 21 C 0.272676 22 C -0.391991 23 C 0.362943 24 C 0.054428 25 C 0.209677 26 C -0.155750 27 C -0.145404 28 C -0.117161 29 C -0.111413 30 C 0.041665 31 C 0.276826 32 H 0.161094 33 H 0.197720 34 H 0.180696 35 H 0.166047 36 H 0.143687 37 H 0.144202 38 H 0.349251 39 H 0.162287 40 H 0.177116 41 H 0.164329 42 H 0.193492 43 H 0.197481 44 H 0.172476 45 H 0.153871 46 H 0.168979 47 H 0.169684 48 H 0.169644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.300981 2 F -0.302750 3 F -0.296458 4 O -0.227057 5 N -0.282125 6 N -0.457982 7 N -0.325484 8 N -0.505819 9 N -0.528858 10 C 0.218138 11 C 0.010304 12 C 0.258858 13 C -0.011994 14 C 0.072211 15 C 0.036349 16 C 0.339446 17 C 0.013414 18 C 0.255419 19 C -0.063210 20 C -0.025506 21 C 0.466168 22 C -0.194511 23 C 0.362943 24 C 0.054428 25 C 0.382154 26 C -0.001879 27 C 0.023576 28 C 0.052523 29 C 0.058231 30 C 0.041665 31 C 0.276826 APT charges: 1 1 S -0.200883 2 F -0.619462 3 F -0.681115 4 O -0.840649 5 N -0.318134 6 N -0.636982 7 N -0.413047 8 N -0.592452 9 N -0.581391 10 C 0.640393 11 C 0.049984 12 C 0.270480 13 C -0.246607 14 C -0.016543 15 C 0.472560 16 C 0.687281 17 C 0.038731 18 C 0.114297 19 C -0.266749 20 C -0.203866 21 C 0.376534 22 C -0.054704 23 C 0.813975 24 C 0.364922 25 C 0.312453 26 C -0.211073 27 C -0.233422 28 C 0.070086 29 C 0.102578 30 C -0.161391 31 C 0.483117 32 H 0.008920 33 H -0.003472 34 H 0.062424 35 H 0.044042 36 H -0.003026 37 H -0.010247 38 H 0.475328 39 H 0.113402 40 H 0.106535 41 H 0.074512 42 H 0.117360 43 H 0.124651 44 H 0.078251 45 H 0.058803 46 H 0.107954 47 H 0.063205 48 H 0.062439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.200883 2 F -0.619462 3 F -0.681115 4 O -0.365321 5 N -0.318134 6 N -0.636982 7 N -0.413047 8 N -0.592452 9 N -0.581391 10 C 0.640393 11 C 0.058904 12 C 0.329433 13 C -0.246607 14 C 0.014225 15 C 0.472560 16 C 0.687281 17 C 0.152133 18 C 0.114297 19 C -0.160214 20 C -0.129354 21 C 0.493894 22 C 0.069947 23 C 0.813975 24 C 0.364922 25 C 0.390704 26 C -0.152271 27 C -0.125468 28 C 0.133291 29 C 0.165017 30 C -0.161391 31 C 0.483117 Electronic spatial extent (au): = 17200.5626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0237 Y= -3.0473 Z= 5.0532 Tot= 7.7497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.7706 YY= -189.0895 ZZ= -165.8808 XY= -4.1922 XZ= 25.6656 YZ= -5.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5237 YY= 12.1575 ZZ= 35.3662 XY= -4.1922 XZ= 25.6656 YZ= -5.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -579.0671 YYY= 16.9054 ZZZ= -39.3180 XYY= 7.5791 XXY= -142.0991 XXZ= 224.3961 XZZ= -32.2945 YZZ= 15.7923 YYZ= -34.5162 XYZ= 22.7241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25095.2784 YYYY= -2724.1051 ZZZZ= -1973.7420 XXXY= -546.6901 XXXZ= 1672.5577 YYYX= 400.0601 YYYZ= 87.2538 ZZZX= 70.1906 ZZZY= 166.0198 XXYY= -3813.2141 XXZZ= -3393.3903 YYZZ= -783.7565 XXYZ= 94.0038 YYXZ= 57.9243 ZZXY= -20.7479 N-N= 3.112209956554D+03 E-N=-1.042456820741D+04 KE= 1.781285611599D+03 Exact polarizability: 480.947 37.630 218.065 -35.036 -58.532 344.122 Approx polarizability: 556.887 47.159 265.026 -53.144 -84.947 478.554 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5778 -3.9026 -1.5432 0.0011 0.0017 0.0020 Low frequencies --- 11.2522 21.9167 24.1439 Diagonal vibrational polarizability: 63.4282750 187.0055499 68.3156316 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.1359 21.9099 24.1190 Red. masses -- 8.9862 7.9708 3.9250 Frc consts -- 0.0007 0.0023 0.0013 IR Inten -- 0.5244 0.3987 0.0603 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.16 -0.02 -0.03 0.03 -0.10 -0.02 -0.01 -0.02 2 9 0.04 0.08 0.04 0.10 0.01 0.02 0.02 -0.05 -0.01 3 9 -0.06 0.09 0.15 -0.08 -0.07 0.22 -0.02 0.06 0.05 4 8 -0.01 -0.12 -0.08 -0.08 0.05 -0.13 -0.01 -0.01 -0.02 5 7 0.12 -0.01 -0.11 -0.02 0.02 -0.06 0.02 -0.02 -0.00 6 7 -0.03 -0.05 -0.00 0.03 0.06 -0.08 0.00 -0.02 -0.02 7 7 0.12 -0.05 -0.14 -0.11 0.02 -0.09 0.02 -0.01 0.00 8 7 0.18 0.05 -0.12 -0.07 -0.02 0.03 0.03 -0.00 0.02 9 7 -0.09 0.26 0.10 0.17 -0.11 0.19 0.01 0.01 0.02 10 6 0.01 -0.06 -0.04 -0.02 0.03 -0.09 0.00 -0.02 -0.02 11 6 -0.03 -0.07 -0.01 0.02 0.04 -0.12 0.00 -0.02 -0.04 12 6 0.08 -0.03 -0.08 0.02 0.04 -0.10 0.01 -0.03 -0.01 13 6 -0.01 -0.02 0.01 -0.03 0.01 -0.01 -0.00 -0.01 -0.01 14 6 -0.05 -0.10 0.01 0.04 0.07 -0.15 0.01 -0.00 -0.05 15 6 -0.02 -0.09 -0.01 0.01 0.05 -0.10 -0.00 -0.02 -0.03 16 6 0.01 0.05 0.05 0.03 -0.00 0.04 0.01 -0.02 0.00 17 6 -0.04 -0.05 0.01 -0.11 -0.01 0.01 -0.02 0.03 0.01 18 6 -0.03 -0.07 -0.00 0.01 0.04 -0.05 -0.01 0.00 -0.00 19 6 -0.01 0.09 0.10 0.01 -0.03 0.12 0.00 0.00 0.02 20 6 -0.06 -0.01 0.06 -0.13 -0.04 0.09 -0.03 0.05 0.02 21 6 0.15 0.06 -0.09 -0.00 -0.00 0.01 0.03 -0.01 0.01 22 6 -0.02 -0.13 -0.01 -0.02 0.02 -0.06 -0.02 0.01 -0.01 23 6 -0.04 0.06 0.10 -0.07 -0.05 0.14 -0.02 0.04 0.03 24 6 -0.04 -0.01 0.01 0.04 0.01 -0.00 -0.00 0.01 0.00 25 6 0.16 -0.02 -0.14 -0.14 -0.01 -0.03 0.02 -0.00 0.02 26 6 -0.03 -0.04 0.00 0.01 -0.06 0.03 -0.04 0.23 0.09 27 6 -0.06 0.07 0.05 0.09 0.06 0.02 0.04 -0.20 -0.07 28 6 -0.05 0.03 0.02 0.04 -0.09 0.07 -0.04 0.23 0.09 29 6 -0.07 0.14 0.07 0.12 0.03 0.06 0.04 -0.21 -0.07 30 6 -0.06 0.12 0.06 0.10 -0.05 0.09 0.00 0.01 0.01 31 6 -0.08 0.20 0.08 0.14 -0.08 0.14 0.00 0.01 0.02 32 1 -0.04 -0.03 -0.01 0.03 0.01 -0.14 0.00 -0.03 -0.05 33 1 0.10 -0.06 -0.12 0.03 0.07 -0.16 0.01 -0.03 -0.02 34 1 0.09 0.02 -0.06 0.09 0.03 -0.08 0.01 -0.03 -0.01 35 1 -0.03 -0.14 0.00 0.05 0.10 -0.13 0.01 0.01 -0.04 36 1 -0.05 -0.07 0.00 0.05 0.08 -0.16 0.01 0.01 -0.06 37 1 -0.09 -0.10 0.03 0.05 0.07 -0.17 0.00 -0.01 -0.06 38 1 0.03 -0.12 -0.11 -0.11 0.04 -0.13 -0.00 -0.01 -0.01 39 1 -0.05 -0.10 -0.02 -0.16 0.00 -0.03 -0.03 0.04 0.00 40 1 0.00 0.14 0.13 0.06 -0.04 0.16 0.01 -0.01 0.02 41 1 -0.08 -0.04 0.06 -0.19 -0.05 0.11 -0.04 0.08 0.03 42 1 0.16 0.11 -0.07 0.07 -0.01 0.04 0.03 -0.02 0.01 43 1 -0.02 -0.15 -0.01 -0.04 0.01 -0.04 -0.03 0.00 0.00 44 1 0.17 -0.04 -0.16 -0.21 -0.02 -0.03 0.02 0.00 0.02 45 1 -0.02 -0.11 -0.03 -0.03 -0.10 0.01 -0.07 0.41 0.16 46 1 -0.06 0.09 0.05 0.11 0.12 -0.01 0.06 -0.37 -0.13 47 1 -0.04 0.01 0.01 0.03 -0.15 0.10 -0.07 0.40 0.16 48 1 -0.08 0.21 0.09 0.17 0.07 0.08 0.07 -0.38 -0.13 4 5 6 A A A Frequencies -- 33.6747 36.1617 50.4816 Red. masses -- 8.0285 8.0138 7.9534 Frc consts -- 0.0054 0.0062 0.0119 IR Inten -- 1.2403 0.7157 0.4817 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 -0.03 0.04 -0.02 0.02 -0.07 0.25 0.02 2 9 -0.04 0.33 0.05 -0.01 0.19 0.02 -0.01 -0.01 -0.03 3 9 0.05 -0.24 -0.07 0.01 0.25 0.01 -0.03 0.11 -0.01 4 8 -0.01 0.04 -0.04 0.05 -0.04 -0.01 0.01 -0.10 -0.05 5 7 0.04 0.04 0.03 -0.04 -0.06 0.00 0.04 -0.10 0.01 6 7 -0.02 0.01 -0.01 0.03 -0.03 0.01 0.01 -0.14 -0.05 7 7 -0.06 0.04 0.01 -0.16 -0.07 -0.04 -0.04 -0.11 -0.02 8 7 0.06 0.08 0.20 -0.23 -0.26 -0.01 0.16 0.04 0.24 9 7 -0.02 0.02 0.01 0.00 0.05 -0.01 -0.00 0.03 0.04 10 6 0.00 0.05 -0.02 0.05 -0.02 -0.01 0.01 -0.10 -0.05 11 6 -0.02 0.03 -0.02 0.03 -0.02 0.02 0.00 -0.10 -0.04 12 6 0.06 0.04 -0.03 0.06 -0.00 -0.02 0.04 -0.11 -0.04 13 6 0.00 0.05 -0.01 0.04 -0.00 -0.01 0.00 -0.08 -0.04 14 6 -0.04 0.03 -0.02 0.02 -0.05 0.04 0.02 -0.10 -0.04 15 6 -0.02 -0.00 -0.02 0.03 -0.02 0.02 -0.01 -0.06 -0.03 16 6 -0.01 0.15 0.01 0.01 0.13 0.01 -0.01 -0.01 -0.03 17 6 0.04 -0.15 -0.05 0.07 -0.06 -0.03 0.01 -0.10 -0.05 18 6 -0.01 -0.04 -0.01 0.03 -0.03 0.01 -0.03 0.04 -0.02 19 6 -0.00 0.07 -0.01 0.00 0.21 0.01 -0.02 0.05 -0.02 20 6 0.05 -0.24 -0.07 0.06 0.01 -0.02 0.00 -0.04 -0.04 21 6 0.10 0.06 0.15 -0.08 -0.17 0.02 0.16 -0.00 0.17 22 6 -0.01 -0.09 -0.03 0.04 -0.03 0.01 -0.07 0.26 0.02 23 6 0.04 -0.14 -0.05 0.02 0.16 -0.00 -0.01 0.04 -0.02 24 6 -0.01 -0.03 -0.01 0.03 -0.02 0.00 -0.02 0.01 -0.02 25 6 -0.04 0.06 0.11 -0.27 -0.19 -0.04 0.03 -0.03 0.12 26 6 -0.02 0.04 0.02 0.03 -0.01 -0.00 -0.02 -0.05 -0.03 27 6 -0.00 -0.08 -0.03 0.02 -0.03 -0.00 -0.02 0.04 -0.01 28 6 -0.03 0.05 0.02 0.03 0.01 -0.00 -0.02 -0.05 -0.01 29 6 -0.00 -0.07 -0.02 0.02 -0.02 -0.01 -0.01 0.04 0.00 30 6 -0.02 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 31 6 -0.02 0.01 0.01 0.01 0.03 -0.01 -0.01 0.02 0.02 32 1 -0.04 0.06 -0.02 0.02 0.01 0.03 0.00 -0.10 -0.05 33 1 0.07 0.05 -0.10 0.05 0.06 -0.09 0.04 -0.11 -0.08 34 1 0.13 0.04 -0.00 0.14 -0.01 0.01 0.07 -0.12 -0.03 35 1 -0.04 0.01 -0.02 0.02 -0.07 0.03 0.03 -0.11 -0.03 36 1 -0.04 0.04 -0.02 0.02 -0.05 0.05 0.03 -0.10 -0.05 37 1 -0.05 0.02 -0.01 0.01 -0.04 0.06 0.02 -0.10 -0.03 38 1 -0.04 0.03 -0.06 -0.01 -0.05 -0.05 -0.02 -0.11 -0.06 39 1 0.05 -0.23 -0.07 0.09 -0.16 -0.04 0.02 -0.15 -0.06 40 1 -0.01 0.16 0.01 -0.02 0.32 0.03 -0.03 0.10 -0.01 41 1 0.08 -0.40 -0.11 0.07 -0.03 -0.04 0.01 -0.05 -0.04 42 1 0.19 0.06 0.19 -0.00 -0.19 0.04 0.25 0.03 0.22 43 1 -0.00 -0.15 -0.03 0.04 -0.03 0.00 -0.11 0.45 0.04 44 1 -0.11 0.06 0.12 -0.39 -0.23 -0.07 -0.01 -0.02 0.13 45 1 -0.03 0.09 0.03 0.04 0.00 0.00 -0.03 -0.10 -0.05 46 1 0.00 -0.12 -0.04 0.02 -0.05 -0.00 -0.02 0.07 -0.01 47 1 -0.03 0.10 0.04 0.03 0.03 -0.00 -0.02 -0.08 -0.02 48 1 0.00 -0.11 -0.04 0.01 -0.02 -0.01 -0.00 0.08 0.02 7 8 9 A A A Frequencies -- 54.7171 68.0662 72.8889 Red. masses -- 9.3691 6.3148 7.3952 Frc consts -- 0.0165 0.0172 0.0231 IR Inten -- 1.0960 0.4257 0.5044 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.16 0.01 -0.05 0.06 -0.03 0.12 -0.05 -0.04 2 9 -0.03 0.01 0.03 -0.01 0.14 0.05 -0.17 0.01 0.03 3 9 0.00 -0.07 -0.01 0.00 -0.04 0.03 -0.08 0.12 -0.06 4 8 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.08 -0.06 0.05 5 7 -0.03 0.04 0.02 0.07 -0.04 0.07 -0.07 -0.04 0.01 6 7 0.02 -0.15 -0.07 -0.01 -0.05 -0.05 -0.01 0.09 -0.05 7 7 0.02 0.05 0.03 0.26 0.11 0.21 0.02 -0.03 0.04 8 7 -0.06 0.01 -0.08 -0.05 -0.19 -0.13 0.05 0.09 -0.00 9 7 0.01 0.40 0.22 0.02 -0.06 0.02 0.20 -0.08 0.14 10 6 -0.02 0.04 0.05 0.01 -0.01 0.00 -0.08 -0.07 0.05 11 6 -0.03 0.04 0.04 -0.01 -0.04 -0.06 -0.01 -0.02 0.08 12 6 -0.04 0.04 0.05 0.05 -0.05 0.03 -0.12 -0.06 0.05 13 6 -0.02 0.04 0.04 -0.00 0.01 0.02 -0.07 -0.10 0.03 14 6 -0.10 0.02 0.05 -0.01 0.01 -0.10 -0.06 -0.09 0.13 15 6 0.00 0.01 -0.01 -0.02 -0.04 -0.05 0.03 0.03 -0.01 16 6 -0.02 0.01 0.02 -0.00 0.06 0.03 -0.12 -0.01 0.02 17 6 -0.01 0.04 0.04 0.00 -0.05 0.01 -0.03 -0.16 0.00 18 6 0.04 -0.15 -0.09 -0.04 0.03 -0.03 0.03 0.06 -0.09 19 6 -0.01 -0.03 0.01 -0.00 0.05 0.04 -0.12 0.06 -0.01 20 6 -0.01 0.01 0.02 0.00 -0.07 0.01 -0.02 -0.10 -0.03 21 6 -0.08 0.02 -0.05 -0.11 -0.22 -0.14 -0.05 0.04 -0.01 22 6 0.04 -0.01 -0.06 -0.06 0.10 -0.02 0.09 -0.01 -0.09 23 6 -0.01 -0.03 0.01 0.00 -0.02 0.03 -0.08 0.02 -0.03 24 6 0.06 -0.23 -0.11 -0.03 0.04 -0.02 0.03 0.08 -0.09 25 6 0.00 0.03 -0.02 0.17 0.02 0.08 0.09 0.05 0.03 26 6 0.04 -0.20 -0.08 -0.04 0.02 -0.01 0.01 0.07 -0.05 27 6 0.08 -0.25 -0.12 -0.02 0.05 -0.01 0.08 0.08 -0.08 28 6 0.04 -0.11 -0.03 -0.03 0.01 0.00 0.03 0.06 -0.01 29 6 0.08 -0.16 -0.07 -0.01 0.04 -0.00 0.11 0.06 -0.05 30 6 0.05 -0.06 -0.01 -0.02 0.01 0.01 0.09 0.04 -0.01 31 6 0.03 0.17 0.10 -0.00 -0.02 0.01 0.14 -0.01 0.05 32 1 -0.01 0.06 0.07 -0.01 -0.07 -0.08 0.04 -0.00 0.14 33 1 -0.04 0.04 0.07 0.05 -0.07 0.02 -0.12 -0.07 0.10 34 1 -0.07 0.05 0.04 0.06 -0.07 0.03 -0.17 -0.05 0.03 35 1 -0.13 0.00 0.01 -0.01 0.04 -0.08 -0.14 -0.11 0.05 36 1 -0.12 0.01 0.11 -0.01 0.04 -0.11 -0.09 -0.16 0.21 37 1 -0.08 0.02 0.05 -0.02 -0.00 -0.14 0.01 -0.06 0.16 38 1 0.00 0.04 0.06 0.07 0.04 0.08 -0.07 -0.06 0.05 39 1 -0.01 0.07 0.05 0.01 -0.08 0.00 0.01 -0.23 0.01 40 1 -0.01 -0.05 -0.00 -0.01 0.10 0.05 -0.16 0.15 -0.02 41 1 0.00 0.02 0.02 0.01 -0.12 0.00 0.02 -0.14 -0.05 42 1 -0.12 0.01 -0.07 -0.28 -0.37 -0.29 -0.11 0.05 -0.03 43 1 0.05 0.04 -0.08 -0.08 0.18 -0.00 0.13 -0.04 -0.12 44 1 0.03 0.03 -0.03 0.28 0.11 0.16 0.17 0.07 0.04 45 1 0.03 -0.22 -0.09 -0.05 0.01 -0.01 -0.02 0.08 -0.05 46 1 0.10 -0.29 -0.15 -0.02 0.06 -0.02 0.11 0.08 -0.12 47 1 0.02 -0.05 0.00 -0.04 -0.00 0.01 0.01 0.05 0.03 48 1 0.09 -0.14 -0.06 0.00 0.04 0.00 0.15 0.05 -0.05 10 11 12 A A A Frequencies -- 95.3528 121.8956 137.2381 Red. masses -- 5.6749 4.2337 7.6553 Frc consts -- 0.0304 0.0371 0.0849 IR Inten -- 3.5503 3.7197 5.8533 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.03 0.02 -0.01 0.03 0.01 -0.06 0.05 2 9 -0.02 -0.01 -0.02 0.09 -0.02 -0.07 0.10 -0.05 -0.01 3 9 -0.08 0.12 0.05 -0.01 -0.01 0.04 0.05 0.08 0.05 4 8 -0.06 0.03 -0.05 0.01 -0.06 -0.12 0.05 0.04 0.04 5 7 -0.09 -0.02 -0.04 -0.01 0.01 -0.06 -0.03 0.00 -0.00 6 7 0.06 0.05 0.07 -0.02 0.04 0.03 -0.08 0.12 0.06 7 7 0.01 0.08 0.04 0.01 0.15 0.04 -0.01 -0.00 -0.00 8 7 0.00 0.08 0.02 -0.04 -0.02 0.09 -0.00 0.03 -0.01 9 7 -0.10 0.12 -0.15 0.01 0.00 0.05 0.09 0.03 0.37 10 6 -0.02 -0.02 -0.05 0.02 0.00 -0.09 0.03 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.06 0.01 0.00 0.00 12 6 -0.08 -0.02 -0.05 0.04 0.04 -0.12 -0.02 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.06 -0.03 -0.01 14 6 0.21 0.07 -0.07 -0.09 -0.16 0.21 0.17 0.09 -0.06 15 6 0.03 0.06 0.03 -0.01 0.03 0.04 -0.04 0.02 0.07 16 6 -0.02 -0.03 -0.02 0.05 -0.02 -0.06 0.07 -0.03 0.00 17 6 -0.02 -0.18 -0.06 -0.02 0.03 -0.06 0.07 -0.10 -0.02 18 6 0.05 -0.02 0.08 -0.01 0.01 0.01 -0.07 0.11 0.02 19 6 -0.04 0.04 0.01 0.04 -0.03 -0.02 0.07 0.01 0.02 20 6 -0.04 -0.14 -0.03 -0.03 0.04 -0.02 0.07 -0.10 -0.01 21 6 -0.09 -0.01 -0.05 -0.04 -0.10 -0.03 -0.02 0.02 -0.01 22 6 0.02 -0.05 0.07 0.02 -0.02 0.00 -0.02 0.05 0.02 23 6 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.07 -0.01 0.02 24 6 0.06 -0.05 0.08 -0.01 0.01 -0.01 -0.11 0.06 -0.06 25 6 0.06 0.14 0.08 -0.01 0.14 0.13 0.00 0.01 -0.01 26 6 0.08 -0.06 0.05 -0.01 0.00 -0.01 -0.09 0.00 -0.10 27 6 0.03 -0.07 0.07 -0.01 -0.00 -0.01 -0.13 -0.01 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.13 -0.09 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.12 -0.10 -0.17 31 6 -0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 -0.00 32 1 0.05 -0.05 -0.10 -0.03 0.15 0.13 -0.03 -0.06 -0.08 33 1 -0.09 0.00 -0.02 0.04 0.07 -0.19 -0.02 0.03 0.04 34 1 -0.09 -0.03 -0.06 0.12 0.03 -0.09 -0.03 0.01 0.01 35 1 0.24 0.14 -0.01 -0.10 -0.30 0.12 0.25 0.16 0.05 36 1 0.25 0.02 -0.15 -0.11 -0.21 0.27 0.22 0.10 -0.19 37 1 0.25 0.08 -0.08 -0.10 -0.12 0.35 0.15 0.07 -0.09 38 1 -0.07 0.03 -0.03 0.06 -0.06 -0.14 0.01 0.03 0.04 39 1 -0.02 -0.24 -0.08 -0.05 0.05 -0.08 0.08 -0.13 -0.03 40 1 -0.04 0.13 0.04 0.07 -0.06 -0.00 0.06 0.05 0.03 41 1 -0.04 -0.19 -0.04 -0.07 0.06 -0.00 0.07 -0.14 -0.02 42 1 -0.16 -0.08 -0.12 -0.05 -0.23 -0.10 -0.02 0.04 -0.00 43 1 0.01 -0.11 0.08 0.04 -0.05 -0.01 0.01 0.02 0.00 44 1 0.14 0.22 0.15 -0.01 0.24 0.23 0.01 0.01 -0.01 45 1 0.11 -0.05 0.05 -0.01 0.01 -0.01 -0.08 0.03 -0.09 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 0.00 -0.06 47 1 0.08 -0.05 -0.01 -0.01 -0.01 -0.01 -0.08 -0.09 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.02 -0.15 -0.12 -0.16 13 14 15 A A A Frequencies -- 143.9768 163.5335 189.5843 Red. masses -- 8.2835 6.2001 6.9664 Frc consts -- 0.1012 0.0977 0.1475 IR Inten -- 5.0268 3.1457 0.2527 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.04 0.06 0.10 -0.02 0.06 0.01 2 9 -0.12 0.06 0.01 -0.09 0.07 -0.00 -0.04 -0.19 -0.02 3 9 -0.06 -0.11 -0.08 -0.06 -0.09 -0.04 -0.05 0.14 -0.03 4 8 -0.08 -0.07 -0.08 -0.05 -0.04 -0.07 -0.11 0.10 -0.06 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.25 0.14 0.10 6 7 -0.03 0.26 0.07 0.04 -0.11 0.06 -0.01 0.06 0.01 7 7 0.08 -0.07 0.00 0.01 0.01 -0.02 0.11 0.09 0.02 8 7 0.05 -0.13 0.01 0.01 -0.03 0.02 -0.02 -0.16 -0.02 9 7 -0.04 0.22 0.01 0.13 -0.16 0.13 0.00 -0.05 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.03 0.09 -0.01 11 6 0.01 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.02 0.03 -0.01 -0.05 0.15 0.07 -0.00 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.03 14 6 0.11 -0.01 0.02 0.23 0.06 -0.03 -0.06 0.07 0.06 15 6 -0.00 0.10 0.04 0.02 0.01 0.08 -0.02 0.10 0.01 16 6 -0.09 0.04 -0.01 -0.07 0.03 -0.01 -0.04 -0.06 -0.00 17 6 -0.09 0.14 0.03 -0.08 0.10 0.01 -0.00 -0.14 -0.01 18 6 -0.02 0.22 0.07 0.07 -0.16 0.03 0.01 -0.05 -0.01 19 6 -0.09 -0.01 -0.03 -0.06 -0.00 -0.02 -0.04 -0.05 -0.03 20 6 -0.09 0.15 0.01 -0.09 0.12 0.01 0.02 -0.21 -0.05 21 6 0.12 -0.08 0.04 0.03 -0.04 -0.01 0.17 -0.00 0.07 22 6 -0.00 0.10 0.05 0.08 -0.12 0.04 0.01 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 0.00 0.11 0.04 0.03 -0.10 -0.02 0.00 -0.05 -0.01 25 6 0.02 -0.13 -0.01 0.00 0.00 0.02 -0.05 -0.10 -0.05 26 6 0.02 -0.01 0.01 0.05 -0.00 -0.05 0.00 -0.02 -0.00 27 6 0.03 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.03 0.00 28 6 0.05 -0.16 -0.04 -0.00 0.13 -0.08 -0.01 0.03 0.01 29 6 0.06 -0.15 -0.04 -0.10 0.09 -0.03 -0.03 0.02 0.01 30 6 0.07 -0.19 -0.05 -0.07 0.15 -0.07 -0.03 0.05 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.01 32 1 0.01 -0.02 -0.01 -0.00 -0.06 -0.06 -0.02 0.15 0.04 33 1 0.11 -0.12 -0.09 0.03 -0.02 -0.09 0.19 -0.06 -0.08 34 1 0.13 -0.06 -0.01 0.06 -0.01 -0.04 0.17 0.07 0.01 35 1 0.16 -0.01 0.06 0.36 0.09 0.11 -0.13 0.07 -0.01 36 1 0.14 -0.04 -0.04 0.30 0.09 -0.21 -0.08 -0.00 0.14 37 1 0.11 -0.00 0.06 0.16 0.03 -0.02 0.02 0.10 0.07 38 1 -0.02 -0.05 -0.04 -0.02 -0.04 -0.06 -0.10 0.10 -0.03 39 1 -0.10 0.19 0.04 -0.10 0.14 0.01 0.02 -0.19 -0.01 40 1 -0.08 -0.06 -0.05 -0.05 -0.04 -0.02 -0.06 -0.03 -0.03 41 1 -0.08 0.21 0.02 -0.09 0.18 0.02 0.05 -0.30 -0.07 42 1 0.16 -0.07 0.06 0.04 -0.07 -0.01 0.26 0.00 0.11 43 1 0.00 0.03 0.04 0.10 -0.14 0.02 0.03 -0.17 -0.03 44 1 -0.03 -0.16 -0.04 -0.01 0.02 0.04 -0.20 -0.18 -0.11 45 1 0.01 0.04 0.02 0.12 -0.02 -0.05 0.01 -0.03 -0.01 46 1 0.03 0.05 0.01 -0.07 -0.09 0.04 -0.02 -0.05 0.00 47 1 0.05 -0.21 -0.05 0.02 0.19 -0.11 -0.01 0.06 0.00 48 1 0.08 -0.19 -0.06 -0.17 0.12 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 205.8011 215.1001 228.4096 Red. masses -- 5.9123 4.0325 1.2993 Frc consts -- 0.1475 0.1099 0.0399 IR Inten -- 4.3417 3.7424 0.1659 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.07 0.02 0.03 -0.00 0.01 -0.02 2 9 -0.14 -0.07 0.16 0.02 0.00 -0.00 -0.01 0.03 0.03 3 9 0.08 0.06 -0.13 0.02 0.00 0.00 0.02 0.01 -0.01 4 8 -0.07 -0.11 -0.06 0.01 -0.03 0.01 -0.01 -0.01 -0.01 5 7 0.02 0.06 -0.15 0.01 -0.00 0.00 -0.01 -0.02 -0.02 6 7 0.01 -0.07 -0.02 -0.11 0.05 -0.03 -0.01 0.04 -0.01 7 7 -0.04 0.18 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.01 8 7 -0.05 0.01 0.06 0.00 -0.01 0.00 0.01 0.00 0.01 9 7 -0.01 0.03 0.00 -0.11 -0.04 -0.11 -0.03 -0.02 0.00 10 6 0.02 -0.03 0.04 -0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.05 -0.01 -0.02 -0.00 0.04 0.01 0.00 -0.00 12 6 0.09 0.10 -0.10 0.01 0.00 -0.00 0.01 -0.00 -0.01 13 6 -0.00 -0.05 0.16 0.01 -0.00 -0.00 0.01 -0.02 0.02 14 6 -0.01 0.04 -0.09 0.18 0.02 0.03 0.04 -0.00 0.00 15 6 0.02 -0.09 -0.02 -0.05 0.04 0.06 0.00 0.04 -0.01 16 6 -0.04 -0.07 0.13 0.01 -0.00 0.00 0.01 -0.02 0.02 17 6 0.07 -0.02 0.15 0.01 0.00 -0.00 0.02 0.01 0.02 18 6 -0.01 0.02 -0.00 -0.06 0.00 -0.12 -0.00 -0.00 -0.01 19 6 -0.03 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.04 0.00 20 6 0.10 0.02 0.07 0.01 0.01 0.00 0.02 0.03 0.02 21 6 0.02 -0.04 -0.07 0.01 -0.01 0.00 0.00 -0.01 -0.01 22 6 -0.02 0.07 0.01 0.05 -0.02 -0.10 0.00 -0.02 -0.02 23 6 0.05 -0.00 0.00 0.02 0.00 0.00 0.02 -0.00 0.00 24 6 -0.01 0.03 0.00 -0.07 -0.03 -0.13 -0.01 -0.01 -0.01 25 6 -0.08 0.15 0.04 0.00 -0.00 0.00 0.00 0.01 0.01 26 6 -0.01 0.02 0.00 -0.14 -0.06 -0.03 -0.02 -0.02 0.00 27 6 -0.00 0.02 -0.00 0.01 -0.01 -0.12 -0.01 -0.01 -0.01 28 6 -0.00 -0.02 0.00 -0.10 -0.02 0.12 -0.02 -0.00 0.02 29 6 0.01 -0.01 -0.00 0.07 0.02 0.03 -0.01 0.00 0.00 30 6 0.01 -0.03 -0.00 -0.00 0.03 0.15 -0.02 0.01 0.02 31 6 0.00 -0.02 -0.00 -0.01 0.00 0.12 -0.02 0.00 0.02 32 1 0.01 -0.08 -0.03 -0.06 -0.03 -0.01 0.03 -0.02 0.00 33 1 0.09 0.14 -0.19 0.01 -0.00 -0.02 0.00 0.01 -0.03 34 1 0.15 0.18 -0.04 0.02 0.01 0.01 0.02 0.00 -0.00 35 1 0.16 -0.01 0.03 0.46 -0.05 0.25 -0.38 0.27 -0.23 36 1 0.02 0.26 -0.23 0.29 0.17 -0.27 -0.04 -0.45 0.33 37 1 -0.23 -0.05 -0.13 -0.05 -0.04 0.12 0.58 0.17 -0.09 38 1 -0.03 -0.11 -0.12 0.02 -0.03 -0.01 -0.01 -0.01 0.00 39 1 0.12 -0.03 0.20 0.01 0.01 0.00 0.02 0.02 0.03 40 1 -0.08 -0.08 -0.04 0.01 -0.01 -0.00 0.00 -0.04 -0.01 41 1 0.16 0.07 0.05 0.01 0.01 0.00 0.02 0.07 0.02 42 1 0.07 -0.16 -0.10 0.01 -0.01 0.00 0.00 -0.03 -0.01 43 1 -0.03 0.14 0.02 0.11 -0.04 -0.16 0.01 -0.05 -0.02 44 1 -0.13 0.23 0.13 -0.00 -0.00 0.01 0.01 0.02 0.02 45 1 -0.02 0.02 0.01 -0.24 -0.10 -0.05 -0.03 -0.02 -0.00 46 1 0.00 0.03 -0.00 0.06 -0.00 -0.20 -0.01 -0.02 -0.01 47 1 -0.00 -0.04 0.00 -0.15 -0.03 0.21 -0.02 0.00 0.02 48 1 0.02 -0.02 -0.01 0.19 0.04 0.04 -0.00 0.01 0.01 19 20 21 A A A Frequencies -- 239.7514 245.2399 277.7931 Red. masses -- 6.5039 4.2105 7.0711 Frc consts -- 0.2203 0.1492 0.3215 IR Inten -- 0.4426 0.7597 1.7756 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.11 -0.06 0.11 0.13 0.03 -0.07 2 9 0.05 -0.27 -0.04 0.02 0.01 -0.08 -0.07 -0.00 0.02 3 9 0.05 -0.20 -0.06 -0.08 -0.01 0.04 -0.02 -0.02 0.00 4 8 -0.00 -0.04 -0.02 0.03 0.01 0.04 -0.07 0.21 -0.05 5 7 -0.01 -0.00 -0.03 0.05 0.06 -0.01 0.01 0.03 0.04 6 7 -0.00 0.01 -0.00 -0.02 -0.16 0.04 0.13 -0.18 -0.10 7 7 -0.01 0.02 -0.01 0.01 0.07 -0.02 0.00 0.01 0.02 8 7 -0.01 -0.00 0.01 -0.03 -0.02 0.00 -0.01 0.01 -0.03 9 7 -0.01 -0.01 -0.00 -0.01 0.04 -0.03 -0.17 0.05 0.11 10 6 -0.00 -0.02 -0.00 -0.00 0.00 0.02 0.04 0.04 -0.05 11 6 0.01 -0.01 0.00 -0.02 -0.05 0.04 0.10 0.01 -0.04 12 6 -0.00 0.00 -0.02 0.02 0.03 -0.01 -0.01 0.00 0.01 13 6 -0.01 0.05 0.03 -0.01 0.02 -0.06 0.02 -0.02 0.00 14 6 0.03 -0.01 -0.00 -0.06 0.11 -0.09 0.11 -0.15 0.09 15 6 0.00 0.01 0.00 0.00 -0.15 0.08 0.12 -0.06 -0.07 16 6 -0.03 0.16 0.05 -0.02 0.01 -0.07 -0.01 -0.00 -0.00 17 6 0.01 0.01 0.02 -0.05 -0.01 -0.06 -0.01 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.07 -0.07 -0.05 19 6 -0.08 0.46 0.10 -0.02 -0.01 -0.03 -0.01 0.02 -0.01 20 6 0.02 -0.03 0.00 -0.07 -0.03 -0.03 -0.02 0.02 0.01 21 6 -0.01 -0.02 -0.02 0.03 0.01 -0.00 0.00 0.05 0.01 22 6 0.01 -0.00 -0.00 0.05 0.12 0.03 0.10 0.00 -0.05 23 6 -0.02 0.16 0.04 -0.06 -0.02 -0.02 -0.02 0.01 -0.00 24 6 -0.00 -0.00 -0.01 -0.03 0.05 -0.03 -0.00 0.09 0.03 25 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.01 -0.01 -0.03 26 6 -0.01 -0.01 -0.00 -0.04 0.03 -0.01 -0.06 0.11 0.10 27 6 -0.00 -0.00 -0.01 0.01 0.05 -0.03 -0.09 0.12 0.05 28 6 -0.01 -0.00 0.01 -0.01 -0.02 0.02 -0.06 -0.04 0.05 29 6 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.09 -0.03 0.01 30 6 -0.01 0.00 0.01 0.03 -0.04 0.02 -0.10 -0.18 0.01 31 6 -0.01 0.00 0.01 0.03 -0.03 0.02 -0.13 -0.17 0.03 32 1 0.01 -0.03 -0.01 -0.06 -0.08 -0.01 0.09 0.09 0.00 33 1 -0.01 0.00 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.07 34 1 -0.02 0.00 -0.02 0.02 0.07 0.01 -0.05 -0.04 -0.02 35 1 -0.15 0.12 -0.10 -0.37 0.41 -0.21 0.18 -0.30 0.07 36 1 -0.01 -0.20 0.13 -0.14 -0.09 0.15 0.13 -0.19 0.06 37 1 0.26 0.07 -0.05 0.29 0.17 -0.34 0.07 -0.11 0.27 38 1 0.00 -0.04 -0.04 0.01 -0.00 0.02 -0.15 0.21 0.08 39 1 0.04 -0.11 -0.00 -0.08 -0.00 -0.08 -0.02 0.01 0.01 40 1 -0.10 0.53 0.11 0.01 -0.01 -0.01 -0.00 0.03 0.00 41 1 0.07 -0.28 -0.05 -0.08 -0.03 -0.03 -0.01 0.04 0.01 42 1 -0.00 -0.03 -0.02 0.06 -0.01 0.00 -0.00 0.08 0.03 43 1 0.01 -0.01 -0.01 0.07 0.27 0.01 0.09 0.11 -0.04 44 1 -0.01 0.05 0.03 -0.09 0.02 -0.00 -0.02 -0.05 -0.06 45 1 -0.01 -0.01 -0.00 -0.07 0.02 -0.01 -0.11 0.17 0.12 46 1 -0.00 -0.01 -0.01 0.03 0.07 -0.06 -0.13 0.17 0.12 47 1 -0.01 0.00 0.01 -0.03 -0.05 0.05 -0.04 -0.03 0.02 48 1 0.00 0.00 0.00 0.08 -0.01 -0.00 -0.04 -0.03 0.01 22 23 24 A A A Frequencies -- 285.0434 291.1185 298.2083 Red. masses -- 6.4746 4.4567 8.2997 Frc consts -- 0.3099 0.2225 0.4349 IR Inten -- 0.9820 0.8970 4.5688 Atom AN X Y Z X Y Z X Y Z 1 16 0.11 -0.09 -0.02 -0.11 -0.09 0.01 -0.01 -0.02 -0.16 2 9 -0.02 0.00 0.01 -0.01 -0.00 0.01 -0.11 -0.01 -0.05 3 9 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.12 -0.03 0.10 4 8 -0.08 0.14 -0.07 -0.05 0.14 -0.00 0.32 -0.22 0.25 5 7 -0.02 -0.03 -0.00 0.03 0.08 0.05 0.09 0.13 -0.00 6 7 0.06 0.10 0.02 -0.04 -0.11 0.01 0.08 0.06 -0.08 7 7 -0.01 -0.04 -0.00 0.01 0.06 0.02 0.01 0.16 -0.02 8 7 0.02 0.01 -0.01 -0.04 0.01 -0.03 -0.07 -0.02 0.01 9 7 -0.06 -0.16 0.01 0.10 0.01 -0.06 -0.05 -0.06 0.04 10 6 0.03 0.02 -0.04 0.00 0.02 -0.01 0.03 -0.04 0.11 11 6 0.06 0.01 -0.03 -0.01 -0.05 -0.02 0.03 -0.02 0.02 12 6 -0.00 -0.02 -0.01 -0.01 0.02 0.02 0.01 0.07 0.06 13 6 0.01 -0.02 0.00 0.00 -0.00 0.01 0.01 0.02 -0.02 14 6 -0.09 -0.02 -0.02 0.20 -0.18 0.09 0.14 -0.05 0.04 15 6 0.08 -0.03 -0.02 -0.04 -0.09 0.01 0.07 0.04 -0.10 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.06 17 6 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.03 -0.00 -0.02 18 6 0.03 0.15 0.05 -0.06 0.01 0.02 0.02 0.05 -0.00 19 6 0.00 0.02 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 20 6 -0.00 0.02 0.00 0.01 0.01 0.01 -0.06 -0.03 -0.02 21 6 -0.01 -0.00 -0.01 0.01 0.07 0.02 0.05 0.04 0.01 22 6 0.02 0.30 0.07 -0.12 0.11 0.04 -0.03 0.09 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.08 -0.02 -0.02 24 6 0.04 -0.10 0.00 -0.02 -0.01 -0.02 0.04 -0.03 0.04 25 6 0.02 -0.01 -0.01 -0.04 0.01 -0.03 -0.09 0.06 0.00 26 6 0.04 -0.20 -0.02 0.01 -0.02 -0.06 0.04 -0.06 0.03 27 6 -0.01 -0.20 -0.03 0.05 -0.02 -0.04 -0.02 -0.06 0.03 28 6 -0.01 0.00 0.02 0.02 0.01 -0.03 0.00 -0.00 0.00 29 6 -0.07 -0.03 0.01 0.07 0.01 -0.01 -0.06 -0.02 0.01 30 6 -0.11 0.18 0.08 0.08 0.06 -0.02 -0.07 0.04 0.02 31 6 -0.12 0.15 0.08 0.10 0.06 -0.02 -0.09 0.03 0.01 32 1 0.06 0.06 -0.00 -0.07 -0.02 -0.05 0.13 -0.10 0.06 33 1 -0.01 0.00 0.02 0.00 -0.02 0.05 0.02 -0.01 0.09 34 1 -0.01 -0.06 -0.03 -0.04 0.03 0.01 -0.08 0.16 0.07 35 1 -0.08 -0.13 -0.06 0.20 -0.17 0.09 0.18 -0.05 0.08 36 1 -0.13 0.11 0.03 0.26 -0.45 0.03 0.18 -0.14 -0.03 37 1 -0.22 -0.07 -0.03 0.37 -0.05 0.28 0.17 -0.01 0.12 38 1 -0.12 0.14 0.04 -0.10 0.14 0.08 0.33 -0.25 -0.03 39 1 -0.00 0.00 0.01 0.01 0.01 0.01 -0.06 -0.00 -0.06 40 1 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 41 1 0.00 0.03 0.00 0.00 0.02 0.01 -0.04 -0.03 -0.03 42 1 -0.02 0.01 -0.01 0.02 0.10 0.04 0.11 0.00 0.02 43 1 0.00 0.40 0.07 -0.16 0.21 0.06 -0.07 0.10 0.02 44 1 0.04 -0.01 -0.01 -0.07 -0.03 -0.07 -0.18 0.06 0.00 45 1 0.06 -0.34 -0.07 0.02 -0.05 -0.07 0.06 -0.09 0.02 46 1 -0.03 -0.31 -0.01 0.08 -0.02 -0.09 -0.05 -0.11 0.07 47 1 0.01 0.03 -0.02 0.00 -0.01 0.00 0.03 0.02 -0.04 48 1 -0.07 -0.04 0.00 0.05 0.01 -0.02 -0.08 -0.03 0.00 25 26 27 A A A Frequencies -- 317.7386 340.1283 369.2099 Red. masses -- 8.7629 8.1058 5.3690 Frc consts -- 0.5212 0.5525 0.4312 IR Inten -- 0.3361 10.5896 3.6076 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.02 -0.05 -0.00 0.02 -0.03 -0.00 -0.04 -0.02 2 9 0.30 0.07 -0.06 0.29 0.09 -0.07 0.04 -0.04 -0.01 3 9 0.04 0.05 -0.19 -0.02 0.02 -0.23 -0.08 0.10 -0.11 4 8 -0.18 -0.31 -0.12 -0.06 0.20 0.28 0.10 0.01 -0.01 5 7 -0.02 0.13 0.22 0.08 -0.04 -0.18 -0.11 -0.12 -0.04 6 7 0.05 -0.04 -0.04 0.00 0.04 -0.01 0.02 -0.07 -0.02 7 7 0.03 0.03 0.17 -0.00 0.06 -0.15 -0.04 -0.14 -0.01 8 7 -0.09 0.07 -0.09 0.05 -0.07 0.07 0.06 0.03 0.02 9 7 -0.03 -0.01 0.03 -0.00 -0.01 0.01 0.00 0.00 0.00 10 6 -0.11 -0.05 0.04 -0.09 -0.06 0.12 0.06 0.09 0.00 11 6 -0.01 -0.03 0.02 -0.01 -0.05 0.03 -0.01 0.08 0.02 12 6 -0.00 0.07 0.04 -0.03 -0.04 0.03 0.13 0.07 -0.02 13 6 -0.07 -0.02 0.00 -0.07 -0.09 -0.00 -0.03 0.24 0.07 14 6 0.06 0.01 -0.01 -0.00 -0.04 0.02 0.07 0.04 0.08 15 6 0.03 -0.02 -0.04 0.00 0.01 -0.02 0.00 0.00 -0.00 16 6 -0.02 -0.01 0.02 -0.05 -0.04 0.01 -0.03 0.09 0.03 17 6 -0.02 -0.01 -0.00 -0.05 -0.04 0.01 -0.07 0.14 0.07 18 6 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 19 6 -0.05 -0.04 0.06 -0.10 -0.02 0.10 -0.05 -0.05 0.03 20 6 -0.01 0.01 0.04 -0.07 0.02 0.09 -0.02 -0.21 0.03 21 6 -0.09 0.19 0.10 0.12 -0.13 -0.08 -0.07 -0.07 -0.03 22 6 0.01 0.08 -0.00 0.00 -0.02 -0.01 -0.02 0.07 0.01 23 6 -0.01 -0.01 0.03 -0.08 -0.00 0.06 -0.07 -0.13 0.01 24 6 0.03 -0.00 0.03 0.01 -0.01 0.02 0.00 -0.00 -0.00 25 6 -0.02 -0.03 -0.04 -0.03 0.05 0.02 0.08 -0.01 0.03 26 6 0.03 -0.01 0.03 0.02 -0.00 0.02 -0.00 0.00 -0.00 27 6 -0.01 -0.01 0.04 -0.00 -0.01 0.02 -0.00 0.01 0.00 28 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 29 6 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 30 6 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 31 6 -0.04 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.00 32 1 0.06 -0.12 0.04 0.05 -0.11 0.05 -0.03 0.12 0.02 33 1 0.02 0.08 -0.15 -0.00 -0.14 -0.02 0.10 0.27 -0.18 34 1 0.20 0.03 0.10 -0.09 0.19 0.10 0.33 0.02 0.05 35 1 0.05 0.07 0.02 0.08 -0.08 0.07 0.07 0.05 0.08 36 1 0.07 -0.04 -0.04 0.02 0.04 -0.05 0.10 -0.08 0.05 37 1 0.11 0.02 -0.03 -0.11 -0.08 0.03 0.16 0.09 0.15 38 1 -0.00 -0.29 -0.16 -0.28 0.15 0.26 0.16 0.02 -0.04 39 1 -0.02 -0.04 -0.01 -0.07 -0.03 -0.00 -0.12 0.21 0.05 40 1 -0.05 -0.06 0.05 -0.09 0.00 0.12 0.00 -0.07 0.07 41 1 -0.06 0.01 0.05 -0.11 0.05 0.11 0.01 -0.35 -0.00 42 1 -0.14 0.31 0.14 0.19 -0.24 -0.10 -0.13 -0.08 -0.06 43 1 -0.01 0.14 0.01 0.01 -0.05 -0.02 -0.04 0.14 0.02 44 1 0.00 -0.15 -0.15 -0.09 0.14 0.10 0.17 0.03 0.07 45 1 0.04 -0.01 0.03 0.03 0.00 0.02 -0.00 -0.00 -0.00 46 1 -0.03 -0.03 0.07 -0.01 -0.02 0.03 -0.00 0.01 0.00 47 1 0.03 0.01 -0.03 0.02 0.01 -0.02 -0.00 0.01 0.00 48 1 -0.05 -0.01 0.01 -0.03 -0.00 0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 398.2500 407.1276 409.1723 Red. masses -- 6.5101 3.0527 4.7207 Frc consts -- 0.6083 0.2981 0.4657 IR Inten -- 0.5344 0.2954 5.1969 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.04 0.07 -0.02 -0.01 -0.01 -0.06 -0.05 -0.06 2 9 -0.02 0.00 0.05 -0.00 0.00 0.00 -0.01 0.01 -0.01 3 9 -0.08 0.00 -0.21 -0.00 -0.01 -0.02 -0.02 -0.07 -0.04 4 8 0.25 0.06 -0.04 0.02 0.00 -0.01 0.04 0.01 -0.01 5 7 -0.02 0.04 0.08 -0.00 -0.00 0.00 -0.02 -0.04 0.01 6 7 0.02 0.08 0.08 0.01 -0.02 -0.00 0.05 -0.09 -0.03 7 7 0.00 0.02 0.07 0.00 -0.01 0.00 0.01 -0.06 0.01 8 7 -0.04 0.04 -0.04 0.00 -0.00 0.00 0.03 -0.01 0.00 9 7 -0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.01 -0.01 10 6 0.15 0.02 -0.10 0.01 0.01 -0.01 0.04 0.05 0.00 11 6 0.09 -0.04 -0.13 0.01 0.03 0.02 0.02 0.16 0.12 12 6 0.05 0.02 -0.03 0.01 0.01 -0.01 0.06 0.05 -0.03 13 6 0.08 -0.08 -0.01 0.01 -0.04 -0.01 0.05 -0.15 -0.03 14 6 -0.06 -0.13 -0.12 -0.00 0.04 0.03 0.01 0.21 0.15 15 6 0.03 -0.03 0.01 0.00 0.02 0.00 0.03 0.05 0.01 16 6 0.03 -0.04 0.02 0.01 -0.02 -0.00 0.02 -0.07 -0.02 17 6 -0.05 -0.10 0.04 0.00 -0.04 -0.01 0.02 -0.19 -0.03 18 6 0.02 0.03 0.06 0.00 -0.01 0.00 0.01 -0.03 0.01 19 6 -0.04 -0.02 0.09 -0.00 0.00 0.01 -0.01 0.01 0.00 20 6 -0.09 0.02 0.15 -0.01 0.03 0.02 -0.04 0.15 0.05 21 6 -0.04 0.09 0.04 -0.00 -0.00 0.00 -0.01 -0.03 0.01 22 6 0.04 -0.12 0.04 -0.01 0.00 0.01 -0.07 0.08 0.03 23 6 -0.13 0.00 0.10 -0.01 0.02 0.01 -0.05 0.11 0.03 24 6 -0.04 0.04 -0.05 -0.00 0.00 -0.00 -0.02 -0.01 -0.03 25 6 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.04 -0.03 0.01 26 6 -0.06 0.01 -0.05 0.02 -0.19 -0.07 -0.04 0.07 0.00 27 6 -0.00 -0.00 -0.08 -0.03 0.20 0.06 0.01 -0.05 -0.05 28 6 -0.03 -0.04 -0.01 -0.03 0.19 0.07 -0.01 -0.06 -0.02 29 6 0.03 0.01 -0.03 0.03 -0.19 -0.07 0.00 0.08 0.01 30 6 0.00 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 31 6 0.02 0.02 0.06 0.01 -0.01 -0.00 0.02 -0.02 0.01 32 1 0.03 0.01 -0.16 0.00 0.05 0.03 0.03 0.22 0.16 33 1 0.03 0.08 0.00 0.01 0.02 -0.02 0.06 0.11 -0.17 34 1 0.07 -0.09 -0.07 0.03 -0.00 -0.00 0.20 0.02 0.02 35 1 -0.13 -0.26 -0.24 -0.00 0.04 0.03 0.02 0.25 0.19 36 1 -0.14 -0.08 0.02 -0.00 0.05 0.03 0.02 0.24 0.12 37 1 -0.13 -0.15 -0.09 -0.00 0.04 0.02 0.00 0.20 0.11 38 1 0.23 0.05 -0.03 0.01 -0.00 -0.02 -0.01 -0.01 -0.06 39 1 -0.12 -0.11 -0.03 0.00 -0.07 -0.02 0.03 -0.30 -0.07 40 1 0.06 -0.02 0.19 0.01 -0.01 0.01 0.02 -0.03 0.02 41 1 -0.12 0.07 0.17 -0.02 0.06 0.02 -0.05 0.24 0.07 42 1 -0.06 0.16 0.06 -0.00 -0.00 0.00 -0.03 -0.03 0.00 43 1 0.04 -0.22 0.05 -0.03 0.06 0.02 -0.11 0.14 0.06 44 1 -0.01 -0.06 -0.08 0.01 -0.01 0.00 0.07 -0.03 0.01 45 1 -0.10 0.00 -0.05 0.05 -0.42 -0.16 -0.07 0.15 0.03 46 1 0.02 -0.02 -0.13 -0.06 0.41 0.13 0.03 -0.10 -0.09 47 1 -0.05 -0.09 0.02 -0.07 0.41 0.15 -0.01 -0.13 -0.03 48 1 0.07 0.01 -0.03 0.07 -0.42 -0.15 0.00 0.17 0.04 31 32 33 A A A Frequencies -- 426.6996 443.9352 471.5042 Red. masses -- 2.4524 5.8608 5.2610 Frc consts -- 0.2631 0.6805 0.6891 IR Inten -- 3.0000 0.1444 0.5591 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.08 0.00 -0.03 0.03 0.04 -0.01 2 9 0.00 -0.01 -0.04 0.04 0.02 -0.03 -0.01 -0.01 0.01 3 9 -0.04 -0.03 0.07 -0.01 0.01 0.05 0.01 -0.00 -0.02 4 8 -0.06 0.04 0.08 -0.10 -0.06 0.00 0.02 0.01 -0.03 5 7 -0.05 -0.02 0.02 0.02 0.00 -0.03 -0.00 -0.00 -0.00 6 7 -0.00 0.04 0.01 0.22 -0.07 0.09 -0.05 -0.11 -0.07 7 7 -0.02 -0.03 0.03 0.00 0.01 -0.03 0.00 -0.01 -0.00 8 7 0.00 0.04 -0.02 0.00 -0.02 0.01 0.01 -0.00 0.00 9 7 -0.00 -0.01 -0.00 -0.05 -0.04 -0.04 0.04 -0.11 -0.03 10 6 0.00 -0.03 0.08 -0.02 -0.02 0.06 0.00 0.02 -0.02 11 6 0.02 -0.08 -0.01 0.11 0.04 0.01 -0.06 0.01 0.05 12 6 0.18 0.09 -0.01 -0.05 -0.02 0.05 -0.01 -0.00 -0.01 13 6 0.00 -0.02 0.02 -0.02 0.02 0.02 0.00 0.03 -0.01 14 6 -0.00 -0.06 -0.04 -0.01 0.02 0.03 0.02 0.04 0.04 15 6 0.01 -0.03 -0.01 0.13 0.01 -0.03 -0.03 -0.07 -0.00 16 6 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.03 0.00 17 6 0.03 -0.04 0.01 -0.00 0.10 0.02 0.00 -0.05 -0.02 18 6 -0.00 0.02 0.01 0.12 0.00 0.17 -0.06 0.05 -0.05 19 6 -0.01 0.01 -0.06 -0.01 0.02 -0.03 0.01 -0.03 0.01 20 6 0.02 0.04 -0.04 0.03 -0.05 -0.05 -0.01 0.02 0.02 21 6 -0.05 0.02 -0.00 0.02 -0.02 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.05 -0.00 0.02 -0.10 0.17 0.02 -0.11 -0.09 23 6 -0.01 0.04 -0.06 0.02 -0.04 -0.05 -0.00 0.02 0.03 24 6 -0.00 0.02 0.00 -0.06 0.16 -0.10 -0.03 0.27 0.15 25 6 0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 26 6 -0.00 -0.01 -0.01 -0.11 0.01 -0.11 0.03 0.03 0.05 27 6 -0.00 0.00 -0.00 -0.02 0.05 -0.18 0.00 0.01 0.08 28 6 -0.00 -0.01 -0.00 -0.06 -0.08 -0.02 0.05 -0.17 -0.06 29 6 0.00 -0.02 -0.01 0.06 -0.03 -0.11 0.01 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 0.04 0.04 -0.01 0.09 0.02 31 6 -0.00 0.02 0.01 0.02 0.07 0.17 -0.06 0.29 0.04 32 1 0.03 -0.10 -0.01 0.19 0.01 0.06 -0.09 0.03 0.03 33 1 0.19 0.28 -0.47 -0.05 -0.07 0.17 -0.02 -0.02 0.04 34 1 0.59 0.20 0.20 -0.18 0.01 0.01 -0.05 -0.03 -0.04 35 1 0.00 -0.07 -0.04 -0.04 -0.05 -0.04 0.04 0.12 0.10 36 1 -0.01 -0.03 -0.04 -0.05 0.09 0.11 0.06 -0.01 -0.03 37 1 -0.02 -0.08 -0.06 -0.07 -0.00 0.03 0.08 0.06 0.02 38 1 -0.15 0.02 0.09 -0.08 -0.06 -0.03 0.03 0.02 -0.02 39 1 0.05 -0.07 0.02 -0.00 0.17 0.05 0.00 -0.11 -0.04 40 1 -0.04 -0.01 -0.10 -0.05 0.08 -0.05 0.04 -0.09 0.02 41 1 0.08 0.06 -0.06 0.06 -0.07 -0.06 -0.04 0.01 0.03 42 1 -0.09 0.06 -0.00 0.04 -0.05 -0.02 -0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.01 -0.11 -0.13 0.28 0.07 -0.10 -0.14 44 1 0.07 0.00 -0.01 -0.03 0.02 0.02 0.01 -0.00 0.01 45 1 -0.00 -0.03 -0.01 -0.22 -0.09 -0.15 0.10 -0.15 -0.01 46 1 0.00 -0.01 -0.01 0.03 -0.00 -0.26 0.02 -0.17 0.04 47 1 -0.00 -0.02 -0.00 -0.09 -0.20 0.00 0.10 -0.42 -0.17 48 1 0.01 -0.04 -0.02 0.19 -0.12 -0.14 0.01 -0.45 -0.12 34 35 36 A A A Frequencies -- 483.1070 522.1014 532.7874 Red. masses -- 3.1778 5.3986 6.5160 Frc consts -- 0.4370 0.8670 1.0898 IR Inten -- 8.1561 7.6756 25.1764 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.03 0.02 2 9 0.02 -0.04 -0.01 -0.16 -0.02 -0.08 0.13 -0.03 0.26 3 9 0.01 -0.02 0.00 0.24 0.05 -0.01 0.02 0.00 0.01 4 8 -0.01 -0.02 -0.00 0.01 0.01 0.11 0.13 0.02 0.11 5 7 0.00 -0.01 -0.02 -0.00 -0.00 0.02 -0.00 0.00 0.02 6 7 0.02 0.00 0.03 0.04 -0.03 0.04 0.03 -0.07 0.03 7 7 -0.01 -0.01 -0.02 0.01 -0.01 0.03 0.02 -0.00 0.04 8 7 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 9 7 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.02 -0.00 10 6 -0.01 0.03 0.01 -0.13 -0.03 -0.03 -0.14 0.00 -0.11 11 6 -0.01 0.01 -0.05 -0.06 0.01 -0.02 -0.06 0.09 -0.09 12 6 -0.02 -0.00 0.05 0.03 -0.01 -0.11 -0.03 -0.04 -0.16 13 6 -0.04 0.20 0.05 -0.08 0.03 -0.14 -0.16 -0.03 -0.00 14 6 0.01 -0.05 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 15 6 0.00 0.01 -0.01 -0.02 0.06 -0.00 -0.05 0.13 -0.00 16 6 -0.05 0.22 0.05 -0.04 0.03 -0.06 -0.02 -0.04 0.20 17 6 0.03 -0.18 -0.04 -0.02 0.03 -0.17 -0.12 -0.02 -0.04 18 6 0.02 -0.01 0.02 0.04 -0.02 0.04 0.03 -0.05 0.02 19 6 0.02 -0.15 -0.03 -0.03 -0.05 0.18 0.02 0.02 -0.08 20 6 -0.01 0.09 0.01 -0.04 -0.03 0.08 -0.07 0.04 -0.24 21 6 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.00 0.02 0.03 22 6 0.01 0.01 0.03 0.02 0.01 0.05 0.02 0.04 0.04 23 6 -0.02 0.11 0.02 0.12 -0.02 0.20 0.05 0.04 -0.14 24 6 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.01 0.02 -0.01 25 6 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.03 -0.00 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.01 28 6 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.02 -0.02 30 6 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 31 6 0.00 -0.02 0.01 -0.00 -0.01 0.04 -0.01 0.03 0.04 32 1 -0.00 -0.01 -0.06 -0.02 -0.03 -0.01 -0.05 0.06 -0.09 33 1 -0.03 -0.02 0.16 0.07 0.01 -0.48 0.01 -0.08 -0.44 34 1 -0.13 -0.01 -0.00 0.34 0.07 0.05 0.21 -0.02 -0.06 35 1 0.01 -0.10 -0.06 0.02 -0.01 0.01 0.01 -0.11 -0.06 36 1 0.01 -0.10 -0.02 0.01 -0.04 -0.05 -0.00 -0.09 -0.03 37 1 0.02 -0.02 0.04 0.00 -0.00 0.02 -0.02 0.02 0.11 38 1 -0.11 -0.06 -0.13 -0.09 -0.02 0.03 0.17 0.03 0.06 39 1 0.11 -0.57 -0.11 -0.07 0.02 -0.22 0.01 -0.01 0.09 40 1 0.08 -0.57 -0.13 0.04 -0.08 0.23 -0.21 0.02 -0.28 41 1 0.01 -0.00 -0.01 -0.35 -0.11 0.18 -0.04 0.06 -0.25 42 1 -0.00 -0.05 -0.03 -0.01 0.04 0.02 0.00 0.05 0.04 43 1 0.00 0.01 0.04 -0.02 0.04 0.09 -0.01 0.13 0.06 44 1 0.01 0.03 0.03 0.02 -0.02 -0.02 0.01 -0.04 -0.03 45 1 -0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.01 46 1 -0.00 0.01 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.01 47 1 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.02 -0.04 -0.02 48 1 0.02 0.03 -0.00 0.04 0.00 -0.03 0.03 -0.03 -0.03 37 38 39 A A A Frequencies -- 540.9726 569.0085 571.4752 Red. masses -- 8.8024 4.8599 6.9037 Frc consts -- 1.5178 0.9271 1.3284 IR Inten -- 10.4364 10.7143 2.1694 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.01 -0.05 0.07 -0.00 0.02 -0.02 2 9 -0.00 -0.00 0.00 -0.00 0.03 -0.08 -0.00 -0.01 0.03 3 9 0.01 0.00 0.00 -0.00 -0.01 0.03 -0.01 0.00 -0.01 4 8 0.00 -0.00 0.01 -0.01 -0.04 0.02 -0.00 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 7 0.04 0.00 0.02 -0.01 -0.01 -0.03 -0.03 0.03 -0.01 7 7 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.01 8 7 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 9 7 0.28 0.10 -0.15 0.02 -0.09 -0.06 -0.09 0.02 -0.12 10 6 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.02 -0.01 11 6 0.02 0.01 -0.02 0.05 0.10 -0.14 -0.04 -0.07 0.07 12 6 -0.00 -0.00 -0.00 0.01 0.04 0.06 0.00 -0.02 -0.02 13 6 -0.01 0.00 -0.00 0.01 -0.02 0.03 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.05 -0.07 0.00 0.02 0.03 15 6 0.01 0.03 -0.02 -0.03 0.17 -0.01 -0.00 -0.08 0.00 16 6 -0.01 0.00 0.00 -0.04 -0.07 -0.05 0.03 0.03 0.01 17 6 -0.00 0.00 -0.01 0.06 -0.00 0.05 -0.02 -0.00 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.11 -0.05 -0.01 0.03 -0.01 19 6 -0.00 -0.00 0.00 -0.06 0.01 0.01 0.03 -0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.06 0.00 0.05 -0.02 -0.00 -0.01 21 6 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 22 6 0.06 -0.00 0.13 -0.03 0.09 -0.02 -0.01 -0.01 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 24 6 -0.24 -0.08 0.11 0.01 -0.12 -0.02 0.08 -0.04 0.10 25 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 26 6 -0.26 -0.05 0.00 -0.02 0.07 0.05 0.06 -0.03 0.10 27 6 -0.16 -0.09 0.15 -0.01 0.08 0.05 0.08 -0.01 0.08 28 6 -0.26 -0.02 -0.03 -0.02 -0.05 -0.04 -0.12 0.05 -0.18 29 6 -0.12 -0.07 0.16 -0.01 -0.05 -0.04 -0.07 0.07 -0.22 30 6 0.08 0.04 -0.05 0.02 -0.18 -0.08 -0.08 0.02 -0.15 31 6 0.29 0.05 -0.06 -0.00 0.26 0.14 0.23 -0.11 0.47 32 1 0.03 0.00 -0.00 0.06 0.05 -0.15 -0.05 -0.04 0.08 33 1 0.00 -0.00 -0.02 -0.00 0.05 0.10 0.00 -0.02 -0.01 34 1 0.01 0.00 0.00 -0.03 0.04 0.05 0.00 -0.02 -0.02 35 1 -0.01 -0.03 -0.03 -0.03 -0.28 -0.20 0.02 0.15 0.11 36 1 -0.01 0.00 0.01 -0.05 -0.10 0.04 0.03 0.04 -0.04 37 1 -0.02 -0.01 0.01 -0.07 -0.02 0.13 0.04 0.00 -0.08 38 1 -0.01 -0.01 -0.01 -0.06 -0.07 -0.13 0.05 0.04 0.08 39 1 -0.00 -0.00 -0.01 0.05 0.02 0.05 -0.02 -0.01 -0.02 40 1 -0.01 -0.01 -0.00 -0.07 0.08 0.03 0.05 -0.03 -0.00 41 1 -0.01 -0.00 -0.00 0.09 0.01 0.04 -0.02 -0.00 -0.01 42 1 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.00 0.02 0.01 43 1 0.04 0.02 0.14 -0.00 0.20 -0.05 0.01 -0.07 -0.04 44 1 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.00 -0.01 45 1 -0.16 -0.05 0.00 -0.03 0.36 0.15 0.25 0.05 0.13 46 1 -0.12 -0.06 0.08 -0.06 0.34 0.16 -0.02 -0.05 0.24 47 1 -0.37 -0.11 0.14 -0.05 0.18 0.04 -0.02 0.16 -0.33 48 1 -0.34 -0.10 0.14 -0.07 0.17 0.04 -0.24 0.07 -0.23 40 41 42 A A A Frequencies -- 579.1243 599.6092 615.6587 Red. masses -- 3.9365 2.6650 5.2741 Frc consts -- 0.7779 0.5645 1.1778 IR Inten -- 12.4903 26.9470 5.0995 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 -0.08 0.01 0.01 -0.03 -0.06 -0.04 0.10 2 9 -0.01 -0.03 0.06 0.04 0.02 -0.10 0.00 -0.05 -0.02 3 9 -0.01 0.01 -0.03 -0.00 -0.01 0.06 -0.01 0.05 0.01 4 8 -0.01 0.04 -0.02 0.05 0.04 -0.04 0.01 0.03 0.04 5 7 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.00 6 7 -0.00 0.06 0.06 -0.00 -0.01 0.02 0.04 0.03 -0.14 7 7 0.00 0.02 0.02 0.01 0.02 0.03 0.02 0.05 0.05 8 7 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 -0.03 9 7 0.01 -0.08 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.01 10 6 0.02 -0.06 -0.01 -0.01 -0.02 -0.06 0.02 -0.12 -0.02 11 6 -0.03 -0.13 0.14 -0.03 -0.01 0.02 0.18 -0.03 0.06 12 6 0.00 -0.04 -0.04 -0.03 -0.06 -0.12 -0.01 -0.09 -0.10 13 6 0.02 0.02 -0.03 -0.05 -0.02 0.06 0.02 -0.06 -0.01 14 6 0.00 0.04 0.05 -0.00 0.01 0.02 0.01 0.04 0.04 15 6 0.02 -0.13 0.02 -0.02 -0.01 0.01 0.11 0.10 -0.02 16 6 0.05 0.09 0.03 -0.15 0.03 0.00 -0.04 0.30 0.06 17 6 -0.04 0.00 -0.03 0.10 -0.01 0.08 0.00 -0.00 0.01 18 6 0.01 0.02 0.04 0.00 0.00 0.02 -0.01 -0.02 -0.08 19 6 0.07 -0.01 -0.01 -0.15 -0.04 0.02 0.01 0.00 -0.00 20 6 -0.05 -0.01 -0.03 0.11 0.01 0.05 -0.01 0.05 0.02 21 6 -0.00 0.02 0.01 0.01 0.03 0.02 0.01 0.05 0.03 22 6 0.01 -0.00 0.05 0.01 -0.00 0.02 -0.06 0.01 -0.09 23 6 -0.01 -0.02 -0.00 0.01 -0.00 -0.02 0.04 -0.25 -0.05 24 6 0.01 -0.13 -0.08 0.00 0.00 -0.01 -0.02 0.00 0.02 25 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 26 6 -0.01 0.04 -0.02 0.01 0.00 -0.01 -0.05 -0.01 0.05 27 6 -0.02 0.05 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 28 6 0.04 -0.01 0.03 0.01 0.00 0.00 -0.07 -0.02 0.00 29 6 0.02 -0.02 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.01 30 6 0.04 -0.19 -0.04 0.00 -0.00 0.00 -0.00 0.02 -0.01 31 6 -0.08 0.21 0.01 -0.01 -0.00 0.01 0.02 0.01 -0.04 32 1 -0.04 -0.08 0.15 -0.05 0.01 0.02 0.24 -0.03 0.11 33 1 0.00 -0.04 -0.06 -0.03 -0.06 -0.10 -0.00 -0.08 -0.22 34 1 0.03 -0.04 -0.03 -0.01 -0.11 -0.13 0.09 -0.07 -0.05 35 1 0.01 0.26 0.17 0.01 0.07 0.05 -0.07 0.03 -0.04 36 1 0.03 0.11 -0.03 0.01 0.02 -0.02 -0.09 0.25 0.18 37 1 0.04 -0.02 -0.17 0.01 0.01 -0.02 -0.11 -0.06 -0.13 38 1 0.02 0.06 0.14 0.65 0.21 0.42 -0.35 -0.06 -0.08 39 1 -0.05 -0.02 -0.05 0.18 0.01 0.17 -0.02 0.03 -0.00 40 1 0.11 -0.08 -0.00 -0.21 -0.09 -0.06 0.03 -0.03 -0.00 41 1 -0.07 -0.01 -0.02 0.18 0.06 0.04 -0.05 0.37 0.08 42 1 0.00 0.05 0.02 0.04 0.07 0.06 0.05 0.14 0.09 43 1 -0.02 -0.17 0.08 -0.01 -0.02 0.04 0.01 0.12 -0.15 44 1 -0.01 -0.01 -0.02 -0.03 -0.03 -0.03 -0.01 -0.02 -0.03 45 1 -0.10 0.36 0.10 0.00 0.01 -0.01 -0.03 -0.05 0.03 46 1 -0.05 0.36 0.06 0.00 0.01 -0.01 0.00 -0.03 0.02 47 1 -0.03 0.28 0.16 0.01 0.01 0.00 -0.07 -0.06 0.00 48 1 0.02 0.27 0.13 0.01 0.01 0.00 -0.05 -0.05 -0.01 43 44 45 A A A Frequencies -- 631.1138 636.2558 641.1907 Red. masses -- 4.1810 3.3847 1.6220 Frc consts -- 0.9812 0.8073 0.3929 IR Inten -- 1.9303 31.6401 94.5887 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.11 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 2 9 0.00 0.03 0.02 -0.03 0.01 0.02 -0.01 -0.02 0.02 3 9 0.07 -0.02 0.01 -0.06 -0.02 -0.04 0.01 0.02 -0.01 4 8 -0.01 -0.01 -0.00 -0.07 0.01 0.01 -0.06 -0.03 -0.02 5 7 -0.01 -0.00 -0.01 -0.02 -0.03 -0.03 0.01 0.01 -0.01 6 7 0.06 0.04 -0.12 0.00 -0.00 -0.00 0.01 0.00 -0.01 7 7 -0.00 0.00 0.00 0.02 0.05 0.03 -0.02 -0.02 -0.03 8 7 0.00 0.00 0.01 -0.02 -0.00 -0.01 0.02 0.00 0.02 9 7 0.04 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 10 6 0.01 0.00 0.01 -0.00 -0.08 0.01 -0.00 0.03 0.04 11 6 0.14 0.01 0.03 0.01 -0.09 0.05 0.00 0.01 -0.01 12 6 0.00 0.00 -0.01 -0.00 -0.05 -0.04 0.02 0.06 0.07 13 6 -0.07 0.03 -0.01 0.07 0.03 -0.01 -0.00 0.00 -0.03 14 6 0.02 0.03 0.04 -0.01 -0.03 -0.02 0.00 -0.02 -0.02 15 6 0.15 -0.11 -0.08 -0.04 0.22 0.05 0.00 0.01 -0.02 16 6 -0.03 -0.09 0.00 0.11 0.01 -0.03 0.03 0.04 0.00 17 6 -0.06 0.06 -0.04 0.01 0.05 0.02 -0.02 -0.07 -0.06 18 6 -0.02 0.10 -0.04 0.03 -0.14 -0.03 0.00 -0.01 -0.00 19 6 -0.04 -0.07 0.01 0.11 -0.03 -0.04 0.03 0.04 0.01 20 6 -0.03 -0.08 -0.08 0.02 -0.08 0.03 -0.05 0.05 -0.01 21 6 0.00 0.00 0.00 0.02 0.04 0.02 -0.01 -0.03 -0.02 22 6 -0.04 -0.03 -0.07 -0.01 0.04 0.01 -0.00 0.00 -0.00 23 6 -0.00 0.24 0.05 -0.07 0.16 0.05 0.02 -0.10 -0.01 24 6 -0.01 -0.03 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 25 6 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 -0.00 26 6 -0.05 -0.05 0.04 -0.00 0.04 -0.00 -0.00 0.00 0.00 27 6 0.02 -0.02 0.02 -0.02 0.03 0.00 -0.00 0.00 0.00 28 6 -0.08 0.00 0.01 0.02 -0.03 -0.01 -0.00 -0.00 0.00 29 6 -0.01 0.01 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.03 -0.02 -0.01 0.05 0.02 0.00 0.00 0.00 31 6 0.01 0.03 -0.05 0.01 -0.01 0.00 0.00 0.00 -0.00 32 1 0.20 -0.00 0.07 0.05 -0.11 0.07 0.02 -0.02 -0.01 33 1 0.00 0.01 0.01 -0.00 -0.02 -0.10 0.02 0.07 0.10 34 1 0.00 -0.00 -0.01 0.06 -0.02 0.00 -0.00 0.08 0.07 35 1 -0.01 -0.01 -0.01 -0.03 0.05 -0.00 0.01 -0.05 -0.03 36 1 -0.03 0.12 0.12 -0.04 0.10 -0.00 0.00 -0.04 -0.01 37 1 -0.03 -0.00 -0.00 -0.05 -0.09 -0.18 -0.00 -0.01 0.02 38 1 0.42 0.11 0.28 0.32 0.12 0.39 0.73 0.18 0.49 39 1 -0.01 -0.01 -0.02 -0.00 0.01 -0.02 -0.02 0.04 -0.02 40 1 -0.07 -0.25 -0.09 0.26 -0.21 0.03 0.03 0.11 0.04 41 1 -0.05 -0.44 -0.13 0.09 -0.32 -0.03 -0.14 0.23 0.04 42 1 0.00 -0.01 0.00 0.06 0.09 0.07 -0.02 -0.08 -0.05 43 1 0.07 -0.18 -0.16 -0.08 0.34 0.05 0.00 0.02 -0.00 44 1 -0.02 -0.01 -0.01 -0.04 -0.01 -0.03 -0.01 0.01 0.01 45 1 -0.05 0.03 0.07 0.00 -0.07 -0.04 -0.01 -0.01 -0.00 46 1 0.01 0.04 0.05 -0.00 -0.06 -0.03 -0.00 -0.00 -0.00 47 1 -0.10 0.09 0.06 0.03 -0.16 -0.05 -0.00 -0.01 0.00 48 1 -0.06 0.09 0.03 0.03 -0.14 -0.04 -0.00 -0.01 -0.00 46 47 48 A A A Frequencies -- 658.7178 675.1335 686.8288 Red. masses -- 7.4415 3.7116 3.7925 Frc consts -- 1.9024 0.9968 1.0541 IR Inten -- 0.5898 35.4476 6.9833 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.00 0.03 2 9 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 3 9 -0.02 -0.00 -0.01 0.03 0.00 0.02 -0.09 -0.01 -0.03 4 8 -0.01 -0.00 0.00 0.05 0.03 -0.04 -0.06 -0.03 0.08 5 7 -0.00 -0.00 -0.00 0.15 0.13 0.15 0.04 0.04 0.05 6 7 0.01 -0.04 0.07 -0.01 0.05 0.00 0.03 -0.11 -0.03 7 7 0.00 0.00 0.00 -0.09 -0.05 -0.06 0.03 0.03 0.03 8 7 0.00 -0.00 0.00 0.08 0.15 0.09 0.09 0.10 0.09 9 7 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 0.03 -0.03 -0.03 -0.09 -0.01 -0.02 11 6 -0.04 -0.00 -0.01 0.03 -0.09 0.07 -0.04 0.09 -0.06 12 6 -0.00 -0.00 -0.00 0.05 -0.04 0.02 -0.06 -0.05 -0.11 13 6 0.02 0.01 0.00 -0.02 -0.02 0.00 0.06 -0.02 -0.01 14 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.02 -0.00 15 6 -0.04 0.04 0.04 0.01 0.04 0.03 -0.01 0.02 -0.04 16 6 0.02 -0.00 -0.01 -0.05 -0.00 0.01 0.08 0.06 -0.02 17 6 0.02 -0.01 0.01 -0.02 0.01 0.00 0.07 0.02 0.03 18 6 0.01 -0.01 0.04 0.03 -0.10 -0.02 -0.04 0.19 0.04 19 6 0.02 0.01 -0.00 -0.06 -0.02 0.01 0.10 0.01 -0.03 20 6 0.01 0.01 0.02 -0.00 -0.01 -0.03 0.06 -0.02 0.08 21 6 0.00 -0.00 0.00 -0.13 -0.10 -0.13 -0.07 -0.07 -0.06 22 6 0.02 -0.02 0.06 -0.01 0.02 -0.00 0.01 -0.03 -0.00 23 6 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.05 0.01 0.01 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.02 0.01 25 6 0.00 -0.00 -0.00 -0.04 -0.01 -0.03 -0.06 -0.08 -0.07 26 6 -0.15 -0.12 0.28 -0.01 0.03 0.02 0.01 -0.06 -0.03 27 6 0.36 0.04 0.03 -0.00 0.03 0.01 -0.00 -0.05 -0.01 28 6 -0.30 -0.05 -0.00 -0.01 -0.02 -0.01 0.00 0.04 0.01 29 6 0.20 0.12 -0.25 0.00 -0.02 -0.01 -0.01 0.03 0.02 30 6 -0.03 0.01 -0.06 -0.01 0.03 0.01 0.01 -0.06 -0.02 31 6 -0.15 0.06 -0.23 0.00 -0.00 -0.01 0.00 0.01 0.01 32 1 -0.06 -0.01 -0.03 0.03 -0.06 0.08 -0.01 0.04 -0.06 33 1 -0.00 -0.00 -0.02 0.07 -0.16 0.09 -0.02 -0.12 -0.27 34 1 0.00 0.00 0.00 -0.01 -0.08 -0.02 0.08 -0.02 -0.04 35 1 0.00 -0.01 -0.01 -0.03 0.10 0.04 0.02 -0.09 -0.03 36 1 0.00 -0.04 -0.03 -0.02 0.11 0.01 0.02 -0.09 -0.01 37 1 0.00 -0.00 -0.00 -0.02 -0.07 -0.17 0.01 0.07 0.16 38 1 0.00 0.00 0.01 -0.10 0.01 -0.03 0.07 -0.01 0.11 39 1 0.01 -0.00 0.00 0.00 -0.00 0.01 0.05 0.04 0.01 40 1 0.04 0.03 0.02 -0.11 -0.04 -0.05 0.23 -0.06 0.07 41 1 0.03 0.03 0.02 -0.01 -0.03 -0.03 0.13 -0.01 0.06 42 1 0.00 0.00 0.00 -0.44 -0.39 -0.41 -0.22 -0.23 -0.20 43 1 -0.07 0.02 0.13 -0.06 0.23 0.03 0.09 -0.36 -0.06 44 1 -0.00 -0.00 -0.00 -0.12 -0.11 -0.13 -0.21 -0.24 -0.21 45 1 -0.08 -0.11 0.28 -0.01 -0.03 -0.01 0.01 0.04 0.01 46 1 0.34 0.03 0.08 0.00 -0.02 -0.01 -0.01 0.02 0.01 47 1 -0.27 -0.02 -0.06 0.01 -0.11 -0.03 -0.02 0.19 0.07 48 1 0.14 0.12 -0.25 0.02 -0.10 -0.04 -0.04 0.18 0.07 49 50 51 A A A Frequencies -- 700.4120 713.4775 720.5694 Red. masses -- 4.2769 5.6623 4.8826 Frc consts -- 1.2362 1.6983 1.4937 IR Inten -- 27.6159 6.3526 7.3520 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.02 -0.04 -0.02 -0.01 0.05 2 9 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.02 3 9 0.03 0.01 0.01 0.07 0.01 0.02 -0.05 -0.00 -0.01 4 8 0.01 -0.00 -0.01 0.05 0.04 -0.09 0.01 0.01 0.01 5 7 -0.12 -0.10 -0.12 -0.03 -0.05 -0.04 0.01 -0.01 0.01 6 7 -0.02 0.07 0.02 0.01 -0.21 -0.03 0.07 0.04 -0.07 7 7 0.18 0.16 0.14 0.03 0.05 0.03 -0.02 0.01 0.01 8 7 0.13 0.09 0.12 0.01 0.03 0.01 -0.02 0.01 -0.02 9 7 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 10 6 0.04 0.03 0.03 0.09 -0.04 0.02 -0.06 -0.00 -0.03 11 6 0.01 -0.00 0.00 0.06 -0.13 0.08 -0.06 -0.08 0.05 12 6 -0.03 0.07 0.02 0.07 0.02 0.11 -0.00 -0.10 -0.08 13 6 -0.02 0.04 0.01 -0.03 0.05 0.02 -0.05 0.35 0.06 14 6 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.01 0.02 15 6 0.01 -0.07 0.00 -0.06 0.30 0.12 0.06 0.02 -0.09 16 6 -0.02 -0.04 -0.00 -0.05 -0.06 0.00 0.07 -0.27 -0.06 17 6 -0.03 -0.02 -0.01 -0.07 -0.03 -0.00 0.08 -0.09 -0.03 18 6 0.02 -0.10 -0.02 -0.07 0.21 0.02 0.04 -0.01 0.00 19 6 -0.03 0.01 0.01 -0.07 -0.00 0.01 0.01 0.08 0.02 20 6 -0.03 0.02 -0.03 -0.06 0.03 -0.06 0.02 0.14 0.07 21 6 -0.01 -0.05 -0.00 0.01 0.01 -0.01 -0.00 0.02 -0.00 22 6 -0.00 0.02 0.00 0.01 -0.08 -0.03 -0.00 -0.01 -0.00 23 6 0.02 -0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.13 -0.02 24 6 0.00 -0.02 -0.01 -0.02 0.10 0.04 0.01 0.01 -0.00 25 6 -0.12 -0.17 -0.12 -0.04 -0.01 -0.02 -0.01 0.02 -0.00 26 6 -0.01 0.04 0.01 0.03 -0.10 -0.04 -0.02 -0.01 0.01 27 6 -0.00 0.03 0.01 0.02 -0.10 -0.02 -0.02 -0.01 -0.01 28 6 0.00 -0.03 -0.01 0.01 0.08 0.02 -0.02 -0.00 0.01 29 6 0.01 -0.02 -0.01 -0.02 0.08 0.03 -0.02 0.00 0.01 30 6 -0.01 0.04 0.01 0.02 -0.13 -0.05 -0.00 -0.01 0.00 31 6 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.01 0.01 -0.01 32 1 -0.00 0.01 -0.01 0.04 -0.11 0.08 0.04 -0.06 0.14 33 1 -0.07 0.21 0.08 0.02 0.13 0.27 0.01 -0.14 -0.09 34 1 -0.05 0.08 0.01 -0.06 0.02 0.06 0.01 -0.14 -0.10 35 1 0.00 -0.00 -0.00 -0.08 0.07 -0.04 0.04 0.16 0.14 36 1 0.01 -0.01 0.00 -0.07 0.18 0.06 0.05 0.00 -0.10 37 1 0.01 0.00 0.01 -0.07 -0.17 -0.31 0.06 -0.02 -0.11 38 1 -0.11 -0.04 -0.13 -0.08 0.02 -0.04 -0.06 -0.00 -0.01 39 1 -0.03 -0.06 -0.02 -0.05 -0.09 -0.01 0.15 -0.43 -0.10 40 1 -0.07 0.06 -0.01 -0.16 0.07 -0.05 -0.02 0.48 0.14 41 1 -0.05 0.01 -0.02 -0.10 -0.01 -0.05 0.08 -0.06 0.02 42 1 -0.00 -0.11 -0.03 0.02 0.02 0.01 -0.03 0.04 -0.01 43 1 -0.03 0.14 0.02 -0.02 0.01 -0.01 -0.00 0.10 -0.00 44 1 -0.42 -0.48 -0.39 -0.09 -0.07 -0.07 0.02 0.02 0.00 45 1 -0.00 -0.01 -0.00 0.04 -0.06 -0.02 -0.04 -0.03 0.00 46 1 0.00 0.01 -0.00 0.01 -0.08 -0.01 -0.03 -0.02 -0.01 47 1 0.01 -0.11 -0.04 -0.02 0.30 0.09 -0.03 -0.00 0.03 48 1 0.02 -0.11 -0.04 -0.06 0.30 0.11 -0.02 0.01 0.01 52 53 54 A A A Frequencies -- 737.0959 753.4770 768.3410 Red. masses -- 1.9939 6.9252 4.2926 Frc consts -- 0.6383 2.3164 1.4931 IR Inten -- 25.1911 3.8082 31.2470 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.06 2 9 0.00 -0.00 0.01 -0.03 0.04 -0.20 -0.01 0.00 -0.05 3 9 -0.01 -0.00 -0.00 0.18 0.03 0.00 0.03 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.02 -0.02 0.06 0.06 0.04 -0.05 5 7 -0.00 0.01 0.00 0.03 -0.02 0.02 -0.02 0.09 -0.00 6 7 -0.01 0.07 0.00 -0.03 0.02 0.03 0.09 0.01 -0.09 7 7 0.00 -0.01 -0.00 -0.03 0.02 0.00 0.03 -0.07 -0.01 8 7 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.06 -0.07 0.02 9 7 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 -0.00 0.01 -0.02 -0.01 -0.06 0.05 -0.01 11 6 -0.03 0.01 -0.01 0.01 0.07 -0.05 -0.16 -0.13 0.10 12 6 -0.02 0.02 -0.01 0.03 -0.13 -0.06 -0.15 0.22 -0.05 13 6 0.01 -0.03 -0.01 0.02 0.03 0.18 0.02 -0.07 0.03 14 6 -0.00 0.01 0.01 0.00 0.04 0.02 -0.03 -0.08 -0.04 15 6 0.01 -0.06 -0.03 -0.01 -0.05 0.01 0.02 0.09 -0.13 16 6 -0.00 0.02 0.00 0.07 -0.02 -0.05 0.01 0.04 0.00 17 6 0.02 0.01 -0.01 -0.31 -0.15 0.35 -0.06 -0.03 0.11 18 6 0.02 -0.06 -0.01 -0.01 -0.02 -0.00 0.05 0.04 0.03 19 6 0.00 -0.01 0.00 0.16 0.06 -0.12 0.04 0.01 -0.04 20 6 0.01 -0.01 0.01 -0.17 -0.00 -0.02 -0.01 -0.03 0.01 21 6 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 -0.05 0.05 22 6 0.03 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.03 23 6 -0.01 0.01 0.00 0.04 -0.00 -0.03 0.00 0.02 -0.01 24 6 -0.01 0.12 0.04 -0.01 0.02 0.01 0.03 -0.03 -0.03 25 6 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.06 -0.06 0.02 26 6 0.01 -0.05 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 0.03 27 6 0.01 -0.07 -0.03 0.01 -0.01 0.00 -0.04 0.01 -0.03 28 6 -0.01 0.07 0.03 0.00 0.01 -0.00 -0.02 -0.03 0.02 29 6 -0.01 0.07 0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 30 6 0.02 -0.13 -0.05 0.01 -0.02 -0.01 -0.02 0.03 0.02 31 6 -0.00 0.04 0.01 -0.01 0.01 0.01 0.02 -0.00 -0.02 32 1 -0.02 0.03 0.00 -0.01 0.04 -0.08 -0.05 -0.05 0.23 33 1 -0.02 0.01 -0.03 0.04 -0.18 -0.06 -0.14 0.22 -0.06 34 1 -0.01 0.03 -0.01 0.04 -0.18 -0.08 -0.12 0.26 -0.02 35 1 0.03 0.01 0.04 0.00 -0.08 -0.04 0.09 0.26 0.23 36 1 0.03 -0.05 -0.05 -0.01 -0.02 0.07 0.12 -0.14 -0.36 37 1 0.03 0.03 0.05 -0.01 0.07 0.15 0.14 -0.07 -0.22 38 1 -0.00 -0.01 -0.02 0.13 0.02 0.13 -0.08 0.00 -0.14 39 1 0.01 0.05 -0.00 -0.29 -0.19 0.37 -0.08 0.09 0.14 40 1 0.01 -0.03 0.00 0.21 0.11 -0.08 0.07 -0.05 -0.04 41 1 0.01 0.02 0.01 0.04 -0.01 -0.08 0.05 0.12 0.02 42 1 0.01 -0.01 0.01 -0.05 0.05 -0.03 0.04 -0.13 0.04 43 1 -0.17 0.83 0.12 -0.03 0.10 0.02 0.02 -0.02 0.02 44 1 0.01 -0.00 0.01 -0.01 0.02 -0.02 0.06 -0.03 0.06 45 1 0.02 -0.25 -0.09 0.02 -0.05 -0.02 -0.08 0.07 0.06 46 1 0.02 -0.20 -0.07 0.02 -0.04 -0.02 -0.07 0.08 0.03 47 1 -0.02 0.11 0.04 0.00 0.01 -0.01 -0.02 -0.01 0.03 48 1 -0.03 0.15 0.05 0.00 0.01 0.00 -0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 776.9081 784.3806 785.4923 Red. masses -- 2.0991 6.4705 4.1133 Frc consts -- 0.7465 2.3455 1.4953 IR Inten -- 44.6083 9.5325 0.9045 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.06 -0.01 -0.04 -0.01 0.01 -0.06 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 3 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.04 5 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.12 0.02 6 7 -0.01 -0.04 0.02 -0.02 -0.03 0.15 -0.07 -0.01 0.05 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.08 -0.01 8 7 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.05 -0.08 0.01 9 7 0.01 0.01 -0.00 0.17 0.05 -0.08 -0.03 -0.01 0.01 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 11 6 0.03 0.02 -0.01 0.03 0.02 -0.02 0.21 -0.02 0.03 12 6 -0.01 -0.00 -0.01 -0.02 0.01 -0.02 -0.19 0.17 -0.17 13 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.08 0.02 14 6 0.01 0.01 0.00 0.00 -0.00 -0.01 0.05 -0.02 -0.02 15 6 -0.00 -0.00 0.03 -0.03 -0.04 0.14 0.02 -0.04 0.16 16 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.01 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 18 6 -0.03 0.15 0.01 0.14 0.02 -0.10 -0.05 -0.03 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 20 6 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 21 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.06 22 6 0.04 -0.15 -0.04 0.05 0.07 -0.12 -0.02 0.02 -0.03 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.01 24 6 0.03 -0.12 -0.05 0.17 0.09 -0.07 -0.04 0.01 0.02 25 6 0.00 0.00 0.00 0.01 -0.00 0.00 0.07 -0.05 0.02 26 6 0.00 0.02 0.03 0.03 -0.09 0.28 0.01 0.01 -0.05 27 6 -0.02 0.02 0.00 -0.22 0.02 -0.16 0.05 -0.01 0.04 28 6 0.02 -0.06 -0.01 0.02 -0.05 0.21 0.01 0.03 -0.04 29 6 -0.01 -0.06 -0.03 -0.17 0.04 -0.13 0.03 0.01 0.03 30 6 -0.02 0.11 0.04 -0.09 -0.06 0.03 0.02 -0.01 -0.02 31 6 0.02 -0.03 -0.01 0.12 0.05 -0.06 -0.02 -0.00 0.02 32 1 0.01 -0.00 -0.04 -0.05 -0.02 -0.10 0.17 -0.15 -0.07 33 1 -0.00 -0.01 -0.02 -0.01 0.00 -0.03 -0.17 0.14 -0.21 34 1 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.12 0.20 -0.14 35 1 -0.01 -0.05 -0.04 -0.03 -0.09 -0.09 -0.12 -0.20 -0.26 36 1 -0.02 0.02 0.06 -0.04 0.01 0.08 -0.13 0.21 0.31 37 1 -0.02 0.01 0.03 -0.04 -0.01 0.03 -0.15 -0.13 -0.12 38 1 0.02 -0.00 0.01 0.02 -0.00 0.02 0.03 0.00 0.02 39 1 0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.05 -0.22 -0.02 40 1 0.00 0.01 0.01 0.01 0.01 0.01 0.02 0.09 0.03 41 1 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.05 -0.21 -0.04 42 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.16 0.01 43 1 -0.18 0.80 0.11 0.03 -0.26 -0.10 0.00 -0.05 -0.06 44 1 0.00 0.00 0.00 0.01 0.00 0.01 0.09 -0.01 0.07 45 1 -0.05 0.27 0.12 -0.22 -0.25 0.23 0.08 -0.03 -0.07 46 1 -0.08 0.29 0.12 -0.38 -0.21 0.07 0.08 -0.05 -0.02 47 1 0.02 0.01 0.00 0.12 -0.04 0.07 -0.00 -0.00 -0.03 48 1 -0.02 0.03 0.01 -0.02 0.02 -0.15 -0.01 -0.03 0.02 58 59 60 A A A Frequencies -- 836.6607 844.7350 851.0123 Red. masses -- 1.4094 1.4447 1.3783 Frc consts -- 0.5813 0.6074 0.5881 IR Inten -- 0.2841 73.3939 14.0317 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 2 9 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 13 6 0.01 -0.07 -0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 16 6 -0.01 0.06 0.01 -0.00 0.03 0.01 -0.00 -0.00 -0.00 17 6 -0.02 0.07 0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 0.02 -0.11 -0.02 0.02 -0.12 -0.03 -0.00 -0.00 -0.00 20 6 -0.02 0.09 0.01 0.02 -0.08 -0.02 0.00 -0.00 -0.00 21 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 23 6 0.00 -0.02 -0.00 -0.02 0.10 0.02 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.07 0.02 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.03 29 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 -0.02 0.03 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 0.00 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 34 1 0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 35 1 0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 36 1 0.01 -0.03 -0.04 -0.01 0.02 0.03 -0.00 0.00 0.01 37 1 0.02 0.02 0.03 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 38 1 0.05 0.02 0.05 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 39 1 0.08 -0.39 -0.07 -0.04 0.19 0.03 -0.00 0.01 0.00 40 1 -0.11 0.61 0.13 -0.12 0.73 0.15 -0.00 0.01 0.00 41 1 0.09 -0.60 -0.13 -0.09 0.56 0.12 -0.00 0.01 0.00 42 1 0.02 0.02 0.02 0.01 0.01 0.01 -0.00 -0.00 -0.00 43 1 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.05 0.02 0.02 44 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.09 0.61 0.23 46 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.22 -0.08 47 1 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.09 0.60 0.22 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.22 -0.09 61 62 63 A A A Frequencies -- 868.3052 873.2122 881.5198 Red. masses -- 1.4295 1.6245 4.7201 Frc consts -- 0.6350 0.7298 2.1611 IR Inten -- 17.2737 35.5877 33.5582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.15 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.03 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.04 -0.00 0.10 7 7 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.03 0.02 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 0.01 10 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 11 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.07 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 15 6 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.08 16 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.00 -0.08 -0.01 0.15 0.02 -0.09 19 6 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.10 -0.11 -0.10 -0.00 -0.00 -0.00 0.01 0.01 -0.00 22 6 0.01 0.00 -0.00 -0.05 0.01 0.01 0.32 0.10 -0.11 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.02 0.11 0.04 0.03 0.07 -0.00 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.05 -0.00 -0.09 27 6 0.00 0.00 0.00 0.01 -0.09 -0.05 0.06 -0.06 0.10 28 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.13 -0.01 -0.10 29 6 0.00 0.00 0.00 0.01 -0.10 -0.06 0.02 -0.09 0.14 30 6 0.00 -0.00 -0.00 -0.02 0.07 0.03 0.02 0.04 -0.00 31 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.00 32 1 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.10 0.04 -0.01 33 1 0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 34 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.00 0.04 35 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.04 0.06 36 1 -0.00 0.01 0.01 -0.01 0.01 0.02 0.04 -0.10 -0.13 37 1 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.04 0.02 0.01 38 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 40 1 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 41 1 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.06 -0.01 42 1 0.51 0.62 0.54 0.01 0.02 0.02 -0.02 -0.02 -0.03 43 1 0.01 0.00 -0.01 -0.07 -0.08 0.02 0.55 0.10 -0.29 44 1 0.06 0.08 0.07 0.00 0.00 0.00 -0.01 -0.00 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.08 0.05 0.02 0.15 -0.04 46 1 0.00 -0.01 -0.00 -0.09 0.55 0.17 0.04 0.15 0.16 47 1 -0.00 0.00 0.00 0.01 0.11 0.04 -0.22 0.13 0.06 48 1 -0.00 -0.02 -0.00 -0.10 0.71 0.23 -0.17 0.17 0.23 64 65 66 A A A Frequencies -- 909.1643 919.0946 929.6368 Red. masses -- 1.4184 2.3887 4.9218 Frc consts -- 0.6908 1.1889 2.5061 IR Inten -- 6.2284 14.1186 3.5086 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.01 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.12 0.02 0.01 -0.02 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.13 0.01 -0.22 7 7 0.03 0.02 0.01 0.03 0.01 -0.05 0.01 0.00 -0.01 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 10 6 -0.01 -0.00 -0.00 -0.15 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.04 -0.01 -0.01 12 6 -0.01 -0.01 0.02 -0.11 -0.05 0.18 -0.03 -0.01 0.03 13 6 -0.00 0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.02 0.03 0.04 0.04 0.03 15 6 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.05 16 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.16 -0.06 0.08 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.00 -0.01 0.00 21 6 0.02 0.02 0.01 0.03 -0.00 -0.03 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.03 0.33 0.03 0.25 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.01 0.03 25 6 -0.10 -0.11 -0.09 0.01 0.03 0.03 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.01 0.06 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.10 -0.03 0.07 29 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 32 1 0.00 -0.01 -0.00 0.06 -0.11 -0.04 0.02 -0.12 -0.09 33 1 -0.00 -0.00 -0.06 -0.04 -0.03 -0.49 -0.02 0.01 -0.10 34 1 0.05 0.03 0.06 0.40 0.25 0.52 0.08 0.05 0.10 35 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 -0.06 -0.11 -0.13 36 1 -0.00 0.01 0.01 -0.04 0.10 0.14 -0.07 0.14 0.24 37 1 -0.00 -0.00 0.00 -0.06 -0.01 0.00 -0.10 -0.01 0.05 38 1 0.00 0.00 -0.02 0.10 0.04 -0.11 0.00 0.01 -0.01 39 1 0.00 -0.00 0.00 0.04 -0.02 0.07 0.01 -0.02 0.00 40 1 0.01 0.00 0.00 0.08 0.02 0.02 0.01 0.00 0.00 41 1 0.01 0.01 0.00 0.07 0.05 0.03 0.00 0.04 0.01 42 1 -0.06 -0.09 -0.08 0.08 -0.02 -0.02 0.01 -0.01 0.00 43 1 -0.00 0.00 -0.00 -0.08 0.00 -0.01 0.62 0.11 0.03 44 1 0.52 0.61 0.54 -0.16 -0.10 -0.08 -0.02 -0.01 -0.00 45 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 -0.01 0.07 46 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.06 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.14 0.10 0.04 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.08 0.08 -0.11 67 68 69 A A A Frequencies -- 976.3709 979.5365 980.4352 Red. masses -- 1.7442 1.3284 3.4044 Frc consts -- 0.9797 0.7510 1.9281 IR Inten -- 1.2890 0.0229 21.0739 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 8 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 5 7 0.02 -0.02 -0.03 -0.00 0.00 0.00 -0.06 -0.01 0.07 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 7 7 0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.11 0.10 0.01 8 7 -0.09 0.06 0.02 0.00 -0.00 -0.00 0.24 -0.15 -0.08 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.05 0.09 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 11 6 0.02 0.01 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.00 12 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 13 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.00 14 6 0.01 -0.05 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 15 6 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 17 6 0.02 -0.11 -0.02 -0.00 0.00 0.00 0.02 -0.10 -0.02 18 6 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.03 20 6 -0.00 0.07 0.04 0.00 -0.00 -0.00 -0.01 0.05 0.04 21 6 0.02 0.03 -0.05 -0.00 -0.00 0.00 -0.02 -0.08 0.12 22 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 25 6 0.00 -0.05 0.05 -0.00 0.00 -0.00 -0.03 0.15 -0.15 26 6 0.00 0.00 0.00 -0.02 0.11 0.04 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 6 0.01 -0.00 0.00 0.02 -0.11 -0.04 -0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 32 1 0.03 0.05 0.07 0.00 0.01 0.00 0.01 -0.05 -0.02 33 1 0.02 -0.06 -0.02 0.00 0.00 0.00 -0.00 -0.02 -0.03 34 1 0.00 -0.06 -0.03 -0.00 0.00 0.00 0.06 -0.06 0.04 35 1 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 36 1 0.00 0.04 -0.03 0.00 -0.00 -0.01 -0.01 0.03 0.05 37 1 0.01 -0.10 -0.16 0.00 -0.00 -0.00 -0.02 0.00 0.02 38 1 0.04 -0.01 -0.15 0.00 0.00 0.00 -0.06 -0.02 -0.03 39 1 -0.18 0.74 0.11 0.01 -0.02 -0.00 -0.17 0.63 0.07 40 1 -0.02 0.08 -0.02 0.00 -0.00 0.00 -0.05 0.07 -0.04 41 1 0.11 -0.46 -0.07 -0.00 0.01 0.00 0.08 -0.36 -0.05 42 1 0.10 -0.04 -0.04 -0.00 0.00 0.00 -0.28 0.13 0.10 43 1 0.01 0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 44 1 0.06 -0.08 0.02 -0.00 0.00 -0.00 -0.18 0.24 -0.06 45 1 0.00 -0.02 -0.00 0.08 -0.61 -0.23 0.00 -0.01 -0.00 46 1 0.00 -0.00 -0.00 0.01 -0.06 -0.02 -0.00 -0.00 0.00 47 1 0.01 0.02 0.01 -0.10 0.68 0.24 -0.00 0.01 0.00 48 1 0.00 0.01 -0.01 -0.01 0.07 0.02 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 994.0349 998.9831 1002.0036 Red. masses -- 2.4423 2.5528 1.3319 Frc consts -- 1.4219 1.5010 0.7879 IR Inten -- 21.8051 39.9729 0.4201 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.00 -0.04 0.03 -0.01 0.07 0.00 -0.00 -0.00 3 9 -0.05 -0.00 -0.02 0.08 0.01 0.03 -0.00 0.00 -0.00 4 8 -0.00 -0.02 0.02 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 -0.01 -0.04 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.03 0.03 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 8 7 0.04 -0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.08 0.14 -0.02 0.01 0.05 -0.01 -0.00 0.00 0.00 11 6 0.05 0.09 0.08 0.02 0.07 0.04 0.00 0.00 0.00 12 6 0.03 -0.04 0.03 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 13 6 -0.05 -0.05 0.01 0.05 0.01 -0.04 0.00 -0.00 0.00 14 6 -0.00 -0.13 -0.06 -0.02 -0.08 -0.04 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.07 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 0.02 -0.00 0.03 -0.03 -0.00 -0.05 0.00 0.00 -0.00 17 6 0.00 0.05 0.03 -0.02 0.04 -0.01 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.05 -0.00 0.09 -0.05 0.04 -0.18 -0.00 -0.00 0.00 20 6 0.02 0.00 -0.09 -0.01 -0.07 0.20 -0.00 -0.00 -0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 23 6 0.03 -0.00 0.02 -0.05 -0.00 -0.04 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.02 0.01 25 6 -0.02 0.04 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.12 -0.05 28 6 0.02 0.00 0.02 0.02 -0.00 0.01 0.00 -0.01 -0.01 29 6 -0.00 0.01 -0.03 -0.00 0.00 -0.02 -0.01 0.10 0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 32 1 0.05 0.33 0.22 -0.00 0.27 0.13 -0.00 0.01 0.00 33 1 0.05 -0.10 -0.02 -0.01 -0.03 -0.16 -0.00 -0.00 -0.00 34 1 0.04 -0.13 -0.01 0.11 -0.04 0.08 0.00 -0.00 0.00 35 1 -0.02 0.18 0.07 0.01 0.11 0.07 0.00 0.00 0.00 36 1 0.04 0.03 -0.21 0.04 -0.03 -0.18 0.00 -0.00 -0.01 37 1 0.08 -0.22 -0.43 0.08 -0.10 -0.21 0.00 -0.00 -0.00 38 1 0.14 -0.01 -0.19 0.10 0.00 -0.02 0.00 0.00 -0.00 39 1 0.24 -0.30 0.13 -0.23 -0.28 -0.34 0.00 -0.00 -0.00 40 1 0.21 -0.04 0.23 -0.30 0.02 -0.43 0.00 -0.00 0.00 41 1 0.03 0.15 -0.08 -0.09 0.08 0.25 -0.00 0.00 -0.00 42 1 -0.07 0.04 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 43 1 0.02 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 44 1 -0.04 0.05 -0.02 -0.04 0.02 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.00 0.02 -0.05 -0.01 46 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.09 0.71 0.22 47 1 0.03 -0.01 0.00 0.02 -0.00 0.00 -0.00 0.05 0.00 48 1 0.00 0.02 -0.02 -0.00 0.01 -0.01 0.10 -0.59 -0.21 73 74 75 A A A Frequencies -- 1020.7181 1036.6801 1039.3684 Red. masses -- 2.5215 2.9536 2.2168 Frc consts -- 1.5478 1.8702 1.4109 IR Inten -- 33.3818 7.8623 50.0672 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 0.00 -0.01 0.03 0.02 -0.06 5 7 0.00 0.04 0.03 0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.01 -0.00 -0.01 -0.02 0.00 -0.05 0.02 0.02 -0.07 7 7 0.04 0.01 -0.07 0.00 0.00 -0.01 -0.03 0.00 0.03 8 7 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.11 0.04 0.01 0.03 0.03 -0.03 0.09 0.14 11 6 0.02 0.08 -0.00 -0.00 0.01 0.03 -0.04 -0.02 0.13 12 6 -0.13 -0.06 0.00 -0.02 -0.02 -0.01 -0.01 -0.05 -0.05 13 6 0.08 0.07 0.03 0.02 -0.00 0.00 0.03 -0.02 0.01 14 6 -0.08 -0.02 -0.05 0.00 -0.00 -0.03 -0.02 0.04 -0.12 15 6 0.03 0.01 0.05 0.01 -0.00 0.03 0.07 0.01 0.10 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.00 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 18 6 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.03 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.03 0.03 -0.11 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.02 22 6 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.01 0.01 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.05 0.17 -0.02 0.01 -0.03 27 6 0.00 -0.00 0.01 -0.12 0.05 -0.15 0.02 -0.01 0.03 28 6 0.02 -0.00 0.02 -0.12 0.04 -0.16 0.01 -0.01 0.02 29 6 -0.00 0.01 -0.03 0.07 -0.06 0.18 -0.01 0.01 -0.02 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.01 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.37 0.11 -0.03 -0.02 -0.01 -0.02 -0.38 -0.05 33 1 -0.12 0.09 -0.34 -0.01 -0.02 -0.08 0.01 -0.13 -0.10 34 1 0.24 0.07 0.21 0.05 -0.04 0.01 0.02 -0.10 -0.05 35 1 0.12 0.09 0.18 0.01 -0.08 -0.06 0.11 -0.41 -0.23 36 1 0.11 -0.27 -0.39 -0.00 -0.06 -0.01 0.01 -0.37 -0.06 37 1 0.17 0.12 0.08 -0.01 0.01 0.05 -0.05 0.21 0.46 38 1 -0.09 -0.01 0.16 0.02 0.00 -0.03 0.04 0.02 -0.10 39 1 -0.04 0.21 0.05 -0.00 -0.02 -0.01 0.01 -0.08 -0.04 40 1 -0.05 -0.00 0.11 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.04 -0.12 -0.01 0.01 -0.01 -0.07 0.01 0.00 42 1 0.02 -0.01 0.02 0.00 0.01 0.00 0.02 0.01 -0.02 43 1 0.03 0.00 -0.02 -0.07 -0.03 0.10 -0.09 -0.03 0.07 44 1 -0.08 0.02 0.04 -0.01 0.01 0.00 0.04 -0.01 -0.03 45 1 -0.01 0.00 -0.00 0.39 -0.02 0.19 -0.09 -0.01 -0.04 46 1 0.00 -0.01 0.01 0.06 0.10 -0.44 -0.00 -0.03 0.07 47 1 0.02 -0.01 0.02 0.03 0.16 -0.40 -0.01 -0.02 0.07 48 1 -0.01 0.01 -0.03 0.37 0.02 0.22 -0.07 -0.00 -0.03 76 77 78 A A A Frequencies -- 1057.5603 1079.0964 1085.5905 Red. masses -- 3.7990 2.9246 2.3769 Frc consts -- 2.5034 2.0065 1.6504 IR Inten -- 38.3620 68.1006 43.3201 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 4 8 0.02 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.07 -0.02 -0.04 0.02 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.00 -0.00 0.01 -0.03 -0.00 -0.01 0.05 -0.02 0.17 7 7 -0.20 -0.06 0.28 -0.07 -0.01 0.08 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.13 -0.03 0.08 0.15 0.04 -0.01 0.09 0.10 11 6 0.03 0.06 -0.01 -0.04 -0.04 -0.01 0.04 -0.05 -0.00 12 6 -0.03 0.08 0.00 -0.11 -0.05 -0.01 -0.02 -0.03 -0.04 13 6 -0.04 0.03 0.00 0.15 0.01 -0.00 0.05 -0.01 0.01 14 6 -0.05 -0.01 -0.02 0.09 -0.02 0.05 -0.02 0.01 0.01 15 6 0.03 -0.01 0.03 -0.08 0.00 -0.10 -0.03 0.03 -0.13 16 6 0.00 -0.01 0.01 0.01 0.01 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 0.00 0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.06 0.01 0.00 -0.08 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.10 -0.03 0.07 -0.02 -0.00 0.01 20 6 0.01 -0.00 0.02 -0.02 0.01 -0.08 -0.02 0.00 -0.02 21 6 0.16 -0.03 -0.14 0.09 -0.02 -0.07 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.03 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.05 0.06 -0.03 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.06 0.18 0.08 -0.14 -0.01 -0.09 0.29 -0.17 0.15 33 1 -0.03 0.06 0.05 -0.10 0.04 -0.32 -0.00 -0.07 -0.09 34 1 -0.16 0.38 0.09 0.20 -0.09 0.09 0.04 -0.09 -0.04 35 1 0.06 0.06 0.11 -0.14 0.03 -0.12 0.05 0.02 0.08 36 1 0.05 -0.12 -0.20 -0.08 0.31 0.31 0.02 -0.05 -0.05 37 1 0.09 0.06 0.03 -0.12 -0.19 -0.23 0.04 0.06 0.08 38 1 -0.10 -0.00 0.16 0.11 -0.01 -0.15 0.07 0.01 -0.12 39 1 0.00 0.09 0.04 -0.12 -0.08 -0.10 -0.02 -0.04 -0.04 40 1 0.03 0.02 -0.01 -0.10 -0.04 0.08 -0.03 -0.01 -0.00 41 1 0.01 -0.02 0.02 0.12 0.06 -0.12 -0.05 0.00 -0.01 42 1 0.35 -0.17 -0.14 0.22 -0.10 -0.06 0.01 0.00 -0.01 43 1 0.07 0.02 -0.06 -0.15 -0.06 0.16 0.50 0.18 -0.53 44 1 0.39 -0.12 -0.23 0.11 -0.03 -0.08 0.02 -0.01 -0.02 45 1 0.07 0.00 0.03 -0.12 -0.01 -0.04 0.25 0.04 0.06 46 1 0.01 0.02 -0.06 -0.03 -0.03 0.10 0.01 0.04 -0.11 47 1 0.03 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.01 -0.03 48 1 0.05 0.01 0.00 -0.08 -0.02 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1124.7945 1137.3970 1145.5201 Red. masses -- 1.9729 1.9660 2.3742 Frc consts -- 1.4706 1.4985 1.8356 IR Inten -- 33.0406 18.1518 66.1971 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 2 9 0.01 -0.01 0.05 0.00 -0.00 0.02 0.01 -0.01 0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.01 4 8 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.04 0.03 -0.07 5 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.04 6 7 0.07 0.02 -0.01 -0.05 -0.01 -0.02 -0.06 -0.02 0.05 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.03 -0.03 -0.11 -0.06 0.07 0.00 -0.06 -0.09 0.11 11 6 -0.06 -0.00 0.03 0.13 -0.11 -0.12 0.02 0.12 0.08 12 6 0.03 0.03 0.04 0.01 0.00 0.00 0.04 0.00 -0.03 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.03 0.02 0.02 -0.01 14 6 0.02 0.02 -0.02 -0.11 0.04 0.07 0.04 -0.04 -0.06 15 6 0.07 -0.00 0.07 0.00 0.02 0.04 -0.07 -0.02 -0.12 16 6 0.00 0.02 -0.08 0.00 0.01 -0.03 -0.01 0.01 -0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 -0.03 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.01 19 6 -0.07 -0.02 0.05 -0.03 -0.01 0.02 -0.03 -0.01 0.01 20 6 0.05 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.02 0.04 22 6 -0.04 -0.00 -0.02 0.03 0.00 0.02 0.04 0.01 0.01 23 6 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.00 -0.02 24 6 -0.04 -0.02 0.03 0.00 0.01 -0.03 0.02 0.02 -0.04 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.02 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 0.03 0.00 0.01 28 6 0.01 0.00 0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.03 -0.02 -0.02 0.03 30 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 32 1 -0.20 -0.03 -0.10 0.26 -0.15 -0.02 0.29 0.11 0.31 33 1 0.03 0.02 0.06 0.02 -0.03 -0.01 0.11 -0.28 0.06 34 1 -0.04 0.03 0.01 -0.01 -0.05 -0.03 -0.18 0.25 -0.02 35 1 -0.02 -0.11 -0.12 0.13 0.21 0.38 -0.02 -0.08 -0.13 36 1 -0.02 -0.02 0.08 0.09 -0.17 -0.29 -0.01 0.03 0.03 37 1 -0.07 0.00 0.05 0.19 0.17 0.14 -0.04 -0.07 -0.08 38 1 -0.01 -0.00 0.07 0.12 0.01 -0.16 -0.07 0.02 0.12 39 1 -0.26 -0.04 -0.14 -0.14 -0.05 -0.10 -0.16 0.00 -0.12 40 1 0.11 -0.03 0.23 0.06 -0.01 0.10 0.17 -0.01 0.20 41 1 0.69 0.17 -0.19 0.33 0.08 -0.09 0.33 0.08 -0.10 42 1 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.19 0.13 0.03 43 1 0.18 0.08 -0.21 -0.19 -0.10 0.22 -0.12 -0.04 0.15 44 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.00 45 1 0.13 0.02 0.01 -0.17 -0.03 0.01 -0.20 -0.03 0.01 46 1 -0.01 0.01 -0.04 0.09 0.04 -0.09 0.08 0.03 -0.06 47 1 -0.00 -0.01 0.03 0.09 0.05 -0.11 0.08 0.05 -0.11 48 1 0.09 0.02 -0.02 -0.17 -0.03 0.02 -0.20 -0.04 0.03 82 83 84 A A A Frequencies -- 1153.0750 1175.4286 1182.2601 Red. masses -- 1.4155 1.7234 1.7407 Frc consts -- 1.1089 1.4029 1.4335 IR Inten -- 5.1254 57.3254 23.7847 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 -0.00 -0.00 0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 -0.01 -0.00 -0.00 4 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 5 7 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.05 -0.01 -0.07 6 7 -0.05 -0.01 -0.02 0.02 0.01 -0.01 0.04 0.02 -0.04 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 8 7 0.00 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.02 -0.00 0.03 0.00 -0.00 0.03 -0.04 -0.00 0.07 11 6 0.04 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.00 -0.09 12 6 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.02 13 6 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.09 0.01 0.02 14 6 -0.02 -0.00 0.01 -0.00 -0.01 0.03 0.00 -0.02 0.06 15 6 -0.02 -0.00 -0.01 0.02 0.00 0.03 0.05 -0.00 0.08 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.11 0.03 0.01 -0.01 17 6 -0.01 -0.00 -0.00 0.05 0.01 0.01 0.01 0.00 0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 -0.01 -0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 0.02 20 6 0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.03 0.00 -0.03 21 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.03 0.01 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.00 -0.06 0.02 0.00 0.01 24 6 0.06 0.00 0.02 -0.01 -0.00 0.01 -0.02 -0.01 0.02 25 6 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.04 0.04 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.06 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 28 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.12 0.00 0.05 -0.11 0.03 -0.10 -0.22 0.01 -0.24 33 1 0.03 -0.08 0.00 -0.00 0.00 -0.02 0.12 -0.39 -0.07 34 1 -0.04 0.05 -0.01 0.00 -0.04 -0.02 -0.18 0.41 0.08 35 1 0.03 0.05 0.08 -0.02 0.06 0.04 -0.07 0.16 0.09 36 1 0.02 -0.03 -0.07 0.00 0.05 0.01 0.00 0.13 0.01 37 1 0.05 0.02 0.01 0.01 -0.02 -0.05 0.01 -0.08 -0.14 38 1 0.02 0.01 -0.02 -0.01 -0.00 -0.04 0.08 0.01 -0.10 39 1 -0.05 -0.01 -0.04 0.29 0.02 0.24 0.01 -0.01 0.00 40 1 0.05 -0.00 0.05 0.61 -0.00 0.51 -0.19 -0.01 -0.12 41 1 0.10 0.02 -0.03 -0.31 -0.07 0.07 -0.17 -0.03 0.01 42 1 -0.05 0.03 0.01 0.08 -0.08 0.03 -0.38 0.32 -0.02 43 1 -0.05 -0.02 0.06 0.02 0.01 -0.02 0.04 0.02 -0.06 44 1 0.02 -0.01 -0.01 0.07 -0.02 -0.05 0.02 -0.05 0.03 45 1 0.33 0.05 -0.05 0.01 0.00 0.00 0.03 0.00 0.01 46 1 -0.34 -0.19 0.44 0.02 0.01 -0.03 0.04 0.03 -0.07 47 1 -0.29 -0.15 0.29 0.01 0.00 -0.00 0.01 -0.00 0.01 48 1 0.47 0.08 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 85 86 87 A A A Frequencies -- 1187.6340 1212.6113 1215.8199 Red. masses -- 1.8564 1.2676 2.3871 Frc consts -- 1.5427 1.0982 2.0791 IR Inten -- 35.6043 15.0333 19.1383 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.04 3 9 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.01 -0.04 5 7 -0.03 0.05 -0.03 -0.00 -0.00 -0.01 0.01 0.01 0.02 6 7 0.01 0.00 -0.01 0.01 0.00 0.00 0.03 0.01 -0.02 7 7 -0.01 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.01 0.06 -0.00 -0.00 0.00 0.01 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.01 0.00 -0.01 10 6 -0.02 -0.01 0.04 -0.02 0.00 -0.03 0.10 -0.00 0.19 11 6 -0.02 0.02 -0.02 0.00 -0.01 0.01 -0.05 0.02 -0.07 12 6 0.03 -0.04 0.01 0.01 0.01 0.01 -0.04 -0.04 -0.06 13 6 0.02 0.00 0.00 0.03 0.01 -0.00 -0.14 -0.04 0.02 14 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.04 0.04 15 6 0.01 -0.00 0.02 0.00 0.00 -0.00 0.02 0.00 0.04 16 6 0.02 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.02 0.09 17 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.08 18 6 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.01 19 6 0.00 -0.00 0.02 -0.01 -0.00 0.00 0.07 0.02 -0.02 20 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.04 -0.00 0.04 21 6 -0.07 -0.05 0.12 -0.00 -0.00 0.00 0.02 0.01 -0.02 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 23 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 25 6 0.08 0.04 -0.14 0.00 0.00 -0.00 -0.00 -0.01 0.01 26 6 -0.00 -0.00 0.00 -0.04 0.00 -0.02 -0.02 0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.01 -0.00 0.01 28 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 0.00 -0.01 29 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 0.01 -0.00 0.00 30 6 0.00 0.00 0.00 -0.09 -0.03 0.04 -0.03 -0.01 0.02 31 6 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 32 1 -0.06 0.00 -0.06 0.02 -0.00 0.02 -0.22 0.00 -0.23 33 1 0.07 -0.18 0.00 0.02 -0.04 -0.00 -0.10 0.18 0.01 34 1 -0.00 0.00 0.02 -0.02 0.03 0.01 0.09 -0.10 -0.04 35 1 -0.03 0.05 0.02 0.01 -0.02 -0.01 -0.08 0.16 0.07 36 1 -0.00 0.05 0.01 0.00 -0.02 -0.00 -0.00 0.15 0.02 37 1 -0.00 -0.04 -0.06 -0.00 0.01 0.02 0.01 -0.09 -0.13 38 1 0.01 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.03 39 1 -0.06 -0.01 -0.06 0.06 0.00 0.07 -0.33 -0.01 -0.37 40 1 -0.14 -0.00 -0.11 -0.05 -0.00 -0.02 0.25 0.01 0.13 41 1 0.04 0.01 -0.02 -0.08 -0.02 0.01 0.43 0.09 -0.07 42 1 0.37 -0.46 0.16 -0.01 0.00 0.01 0.00 0.02 -0.02 43 1 0.01 0.01 -0.01 0.06 0.02 -0.05 0.08 0.03 -0.08 44 1 0.54 -0.15 -0.38 0.02 -0.01 -0.01 -0.05 0.01 0.03 45 1 0.01 0.00 0.00 -0.40 -0.04 -0.04 -0.12 -0.01 -0.02 46 1 0.01 0.01 -0.02 -0.15 -0.12 0.30 -0.02 -0.02 0.05 47 1 0.00 -0.00 0.00 0.31 0.23 -0.50 0.11 0.08 -0.17 48 1 -0.00 0.00 -0.00 0.51 0.06 0.06 0.15 0.02 0.02 88 89 90 A A A Frequencies -- 1242.0099 1244.3757 1250.4766 Red. masses -- 2.5376 2.0359 1.8391 Frc consts -- 2.3063 1.8575 1.6943 IR Inten -- 67.0863 13.0706 1.9094 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.02 0.01 -0.03 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.03 0.01 0.02 0.04 -0.02 -0.03 -0.01 0.01 0.00 6 7 0.04 0.01 0.02 0.01 -0.00 0.02 -0.02 -0.00 -0.03 7 7 0.02 -0.03 0.01 -0.03 0.04 -0.02 0.01 -0.02 0.01 8 7 0.01 0.02 -0.04 -0.02 -0.04 0.06 0.01 0.01 -0.02 9 7 -0.06 -0.02 0.03 -0.05 -0.02 0.02 -0.04 -0.01 0.02 10 6 -0.06 -0.04 0.06 0.09 0.05 -0.06 -0.03 -0.01 0.02 11 6 -0.04 0.05 -0.03 0.01 -0.06 0.04 0.02 0.01 -0.01 12 6 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.00 13 6 0.04 0.00 0.01 -0.06 -0.01 -0.00 0.01 0.00 -0.00 14 6 0.01 -0.03 0.02 0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 0.03 -0.00 0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.02 16 6 0.02 0.01 -0.02 -0.03 -0.01 0.04 0.01 0.00 -0.01 17 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.06 -0.00 0.00 -0.01 -0.02 -0.02 0.06 19 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.00 0.00 20 6 -0.01 0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 22 6 0.08 0.03 -0.06 0.02 0.01 -0.02 -0.09 -0.03 0.07 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.01 24 6 -0.12 -0.03 0.04 -0.03 -0.01 0.00 0.13 0.04 -0.06 25 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 -0.05 -0.03 0.06 -0.03 -0.02 0.05 -0.02 -0.02 0.03 27 6 -0.09 -0.02 0.01 -0.06 -0.01 -0.00 -0.01 0.01 -0.03 28 6 0.08 0.02 -0.01 0.04 0.01 -0.02 -0.01 0.01 -0.03 29 6 0.06 0.03 -0.05 0.04 0.01 -0.02 0.01 -0.01 0.04 30 6 0.16 0.06 -0.09 0.14 0.05 -0.07 0.12 0.04 -0.05 31 6 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 32 1 0.04 -0.14 -0.06 -0.09 0.17 0.08 0.00 -0.04 -0.05 33 1 -0.00 0.06 0.06 -0.02 -0.03 -0.07 0.02 -0.03 0.01 34 1 -0.01 -0.18 -0.11 0.03 0.22 0.14 -0.02 -0.04 -0.03 35 1 -0.06 0.08 0.02 0.04 -0.11 -0.06 0.00 0.04 0.04 36 1 0.00 0.08 -0.00 -0.01 -0.07 0.05 0.01 0.01 -0.04 37 1 -0.01 -0.07 -0.10 -0.03 0.06 0.11 0.03 -0.00 -0.02 38 1 -0.09 0.00 0.12 0.11 -0.00 -0.14 -0.02 0.00 0.02 39 1 0.02 -0.00 0.03 -0.05 0.00 -0.07 0.02 -0.00 0.03 40 1 -0.11 -0.00 -0.07 0.15 0.00 0.10 -0.04 -0.00 -0.03 41 1 -0.02 -0.00 -0.01 0.03 0.00 0.02 -0.00 0.00 -0.00 42 1 0.25 -0.21 0.00 -0.36 0.31 -0.01 0.12 -0.11 0.01 43 1 -0.40 -0.14 0.33 -0.07 -0.03 0.06 0.49 0.17 -0.41 44 1 -0.30 0.13 0.15 0.44 -0.19 -0.22 -0.15 0.07 0.08 45 1 -0.19 -0.05 0.07 -0.27 -0.05 0.04 -0.45 -0.05 0.01 46 1 -0.22 -0.10 0.20 -0.19 -0.10 0.20 -0.19 -0.11 0.26 47 1 0.11 0.03 -0.04 0.05 0.01 -0.01 -0.05 -0.03 0.04 48 1 0.14 0.04 -0.05 -0.02 0.00 -0.03 -0.29 -0.05 0.02 91 92 93 A A A Frequencies -- 1267.3027 1277.7921 1326.1932 Red. masses -- 1.6784 1.7582 4.9771 Frc consts -- 1.5882 1.6913 5.1575 IR Inten -- 12.0618 17.8636 73.3571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.02 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.02 -0.03 4 8 0.02 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.01 -0.02 5 7 0.01 -0.06 0.07 0.01 0.04 -0.04 -0.00 -0.00 0.01 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.02 0.07 -0.06 0.00 -0.03 0.03 -0.01 0.01 -0.00 8 7 -0.03 -0.03 0.06 0.02 0.01 -0.02 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.04 -0.04 0.05 0.09 0.03 0.06 0.01 -0.01 0.08 11 6 -0.01 0.05 -0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.02 12 6 -0.02 0.05 -0.02 0.00 -0.05 -0.01 0.00 0.01 -0.01 13 6 -0.00 0.01 -0.05 -0.11 0.00 -0.11 -0.08 0.01 -0.12 14 6 -0.00 -0.03 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 15 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.00 16 6 0.04 0.02 -0.06 0.04 0.02 -0.07 -0.09 0.03 -0.23 17 6 -0.02 -0.01 0.01 -0.05 -0.01 -0.01 -0.14 -0.05 0.14 18 6 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.01 0.00 0.01 20 6 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.16 0.02 0.05 21 6 0.06 -0.01 -0.05 -0.04 0.01 0.02 0.00 0.00 -0.01 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.02 -0.01 0.04 -0.03 -0.02 0.06 0.37 0.07 -0.02 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 25 6 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.08 -0.19 -0.07 -0.12 0.22 0.03 -0.07 0.22 0.04 33 1 -0.11 0.34 0.08 0.03 -0.13 -0.05 0.01 -0.00 -0.04 34 1 0.07 -0.30 -0.13 -0.00 0.17 0.08 -0.02 -0.11 -0.07 35 1 -0.04 0.08 0.04 0.02 -0.03 -0.02 -0.00 0.00 -0.01 36 1 0.01 0.05 -0.04 -0.01 -0.01 0.05 -0.01 -0.00 0.03 37 1 0.02 -0.05 -0.08 -0.02 0.02 0.05 -0.03 0.00 0.02 38 1 -0.10 -0.01 0.11 0.03 -0.01 -0.12 -0.00 0.01 0.02 39 1 0.27 0.00 0.30 0.49 0.00 0.53 -0.37 -0.07 -0.06 40 1 -0.20 0.00 -0.17 -0.20 0.01 -0.22 0.15 0.00 0.12 41 1 0.13 0.03 -0.04 0.35 0.07 -0.06 -0.54 -0.15 0.28 42 1 -0.25 0.28 -0.07 0.08 -0.10 0.04 0.01 0.00 -0.01 43 1 0.03 0.01 -0.02 -0.02 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.38 -0.16 -0.19 -0.15 0.06 0.08 0.01 -0.01 0.00 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.00 0.00 46 1 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.03 47 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.02 48 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.03 -0.01 -0.00 94 95 96 A A A Frequencies -- 1329.6198 1338.0180 1342.5414 Red. masses -- 1.5447 2.9499 1.8362 Frc consts -- 1.6090 3.1116 1.9500 IR Inten -- 11.6275 42.8368 29.7039 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 5 7 0.00 0.01 -0.00 -0.04 0.15 -0.12 -0.03 0.03 0.02 6 7 0.05 0.01 0.03 -0.01 -0.00 0.00 0.01 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.08 0.08 -0.01 -0.04 0.07 -0.04 8 7 0.00 -0.00 -0.00 0.12 -0.01 -0.11 0.05 0.01 -0.06 9 7 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.06 0.01 -0.04 -0.10 -0.04 0.05 11 6 -0.02 -0.01 -0.00 -0.01 0.08 0.04 0.01 -0.10 -0.05 12 6 0.00 -0.01 -0.00 0.02 -0.06 0.07 0.02 -0.01 -0.01 13 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.03 -0.01 0.07 14 6 0.01 0.00 0.00 -0.02 -0.03 0.02 0.03 0.04 -0.03 15 6 0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 16 6 0.00 -0.00 0.01 -0.02 -0.00 0.01 0.03 0.01 -0.01 17 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 18 6 -0.08 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 21 6 -0.00 0.00 0.00 -0.05 0.01 0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.03 -0.01 0.04 24 6 -0.04 0.04 -0.13 -0.00 0.00 -0.00 0.01 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.03 -0.14 0.19 -0.01 -0.07 0.09 26 6 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.03 -0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.04 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.01 -0.02 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.02 0.01 0.00 0.17 -0.54 -0.16 -0.18 0.75 0.27 33 1 -0.01 0.02 0.01 0.04 -0.05 -0.12 -0.03 0.15 0.11 34 1 0.01 0.01 0.01 0.13 -0.31 -0.00 0.02 -0.19 -0.08 35 1 -0.02 -0.00 -0.02 -0.03 0.03 0.04 0.04 -0.04 -0.06 36 1 0.00 0.00 0.01 0.03 0.02 -0.12 -0.05 -0.03 0.17 37 1 -0.02 -0.01 -0.00 0.06 -0.04 -0.11 -0.10 0.05 0.15 38 1 0.00 0.00 -0.01 -0.06 -0.01 0.09 0.09 0.01 -0.10 39 1 0.01 0.00 0.00 0.03 0.00 0.04 -0.04 0.00 -0.08 40 1 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.05 0.00 -0.04 41 1 0.02 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.03 42 1 -0.00 -0.00 0.00 0.07 -0.09 0.03 0.10 -0.09 -0.00 43 1 -0.04 -0.02 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.01 44 1 0.00 -0.01 0.00 0.41 -0.35 -0.00 0.19 -0.17 0.00 45 1 0.55 0.06 0.04 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 46 1 -0.25 -0.18 0.43 0.00 0.00 -0.00 0.01 0.01 -0.01 47 1 0.18 0.13 -0.28 -0.00 -0.00 0.01 -0.01 -0.01 0.02 48 1 -0.47 -0.07 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1353.3055 1363.0565 1380.3192 Red. masses -- 4.0026 1.4918 4.0542 Frc consts -- 4.3190 1.6330 4.5511 IR Inten -- 3.7634 5.5716 23.6477 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 5 7 -0.01 -0.01 0.01 0.03 0.06 -0.05 0.00 -0.14 0.15 6 7 -0.08 -0.01 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 0.01 -0.01 0.00 -0.03 0.03 -0.02 0.09 -0.09 8 7 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 0.12 -0.14 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.01 0.00 -0.05 0.01 -0.01 0.01 0.01 0.04 11 6 0.03 0.00 0.01 -0.02 0.02 -0.00 -0.01 0.00 -0.01 12 6 -0.00 0.03 0.01 0.03 -0.15 -0.04 -0.00 -0.01 -0.10 13 6 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.04 0.04 -0.19 14 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 -0.04 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 0.01 16 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.10 -0.03 0.08 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.08 -0.01 0.10 18 6 0.16 0.02 0.11 -0.00 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.08 -0.01 0.10 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.12 -0.03 0.06 21 6 0.01 -0.00 -0.00 -0.03 0.01 0.01 0.03 -0.09 0.07 22 6 0.01 0.01 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.04 -0.15 24 6 0.02 -0.06 0.19 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.04 0.08 26 6 -0.17 -0.00 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 27 6 0.01 0.05 -0.13 0.00 0.01 -0.01 0.00 0.00 -0.00 28 6 0.01 0.03 -0.09 0.00 0.01 -0.01 0.00 0.00 -0.00 29 6 -0.07 0.02 -0.08 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 30 6 0.16 -0.07 0.26 0.01 -0.01 0.02 0.00 -0.00 0.00 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.01 0.04 -0.02 0.13 -0.09 0.07 0.05 -0.03 0.02 33 1 0.05 -0.13 -0.07 -0.24 0.73 0.37 -0.05 -0.01 0.30 34 1 -0.02 -0.07 -0.04 0.09 0.32 0.19 -0.08 0.68 0.18 35 1 0.03 0.01 0.03 -0.02 -0.01 -0.03 -0.01 0.03 0.01 36 1 -0.01 -0.00 0.00 0.01 -0.01 -0.02 -0.01 0.03 0.01 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 -0.00 -0.00 0.02 38 1 -0.01 -0.00 0.02 0.10 0.01 -0.17 0.06 0.01 -0.07 39 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.04 -0.01 0.05 40 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.01 -0.01 41 1 0.00 0.00 -0.00 -0.07 -0.01 0.01 0.08 0.01 -0.00 42 1 0.02 -0.02 -0.00 -0.06 0.04 0.02 0.18 -0.23 0.09 43 1 -0.03 0.00 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 44 1 0.02 -0.01 -0.00 -0.03 0.02 0.01 0.11 -0.09 0.01 45 1 0.26 0.05 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 46 1 -0.11 -0.03 0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 0.28 0.22 -0.50 0.00 0.00 -0.01 -0.01 -0.00 0.01 48 1 -0.46 -0.03 -0.12 -0.02 -0.00 -0.01 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1382.0673 1388.3630 1406.4682 Red. masses -- 3.5483 5.5437 1.4968 Frc consts -- 3.9933 6.2959 1.7445 IR Inten -- 14.7077 8.7329 16.4938 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 2 9 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 5 7 0.01 -0.09 0.09 -0.01 0.05 -0.04 0.01 -0.01 -0.00 6 7 -0.04 -0.01 -0.01 -0.15 -0.02 -0.08 -0.02 0.00 -0.03 7 7 -0.01 0.06 -0.06 -0.00 -0.02 0.03 0.01 -0.01 -0.00 8 7 0.00 0.09 -0.10 0.00 -0.05 0.05 -0.00 0.02 -0.02 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.02 -0.00 -0.05 -0.07 -0.02 0.03 0.05 0.02 -0.02 11 6 0.06 0.04 0.07 0.07 -0.00 0.02 -0.10 0.00 -0.07 12 6 -0.01 -0.01 -0.05 0.02 -0.02 0.01 -0.01 0.00 0.00 13 6 -0.05 -0.04 0.16 0.04 0.03 -0.08 -0.01 -0.01 0.02 14 6 -0.03 -0.01 0.01 -0.02 -0.01 -0.02 0.04 -0.05 -0.07 15 6 -0.02 0.00 -0.04 -0.02 -0.00 -0.00 0.03 -0.01 0.07 16 6 0.10 0.03 -0.08 -0.05 -0.02 0.03 0.02 0.01 -0.00 17 6 -0.09 0.00 -0.09 0.05 -0.00 0.05 -0.02 -0.00 -0.01 18 6 0.08 0.01 0.06 0.30 0.03 0.21 0.03 0.00 0.02 19 6 -0.08 0.01 -0.10 0.05 -0.00 0.06 -0.02 0.00 -0.02 20 6 0.13 0.03 -0.05 -0.08 -0.02 0.02 0.03 0.01 -0.00 21 6 0.02 -0.07 0.06 -0.01 0.04 -0.03 0.00 -0.03 0.02 22 6 -0.01 0.00 -0.02 -0.06 0.00 -0.08 -0.02 -0.00 -0.00 23 6 -0.01 -0.03 0.14 0.01 0.02 -0.08 -0.00 -0.00 0.02 24 6 -0.06 0.00 -0.04 -0.18 0.01 -0.12 -0.02 -0.00 -0.01 25 6 -0.03 -0.02 0.05 0.02 0.00 -0.02 -0.02 0.01 0.01 26 6 0.02 0.00 0.00 0.06 0.01 0.00 0.01 0.00 -0.00 27 6 -0.02 -0.02 0.04 -0.09 -0.05 0.12 -0.01 -0.01 0.01 28 6 -0.01 -0.02 0.05 -0.05 -0.07 0.16 -0.01 -0.01 0.02 29 6 0.05 0.01 -0.00 0.18 0.03 -0.01 0.02 0.00 -0.00 30 6 -0.02 0.01 -0.04 -0.05 0.04 -0.13 -0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 32 1 -0.22 -0.29 -0.37 -0.24 0.18 -0.15 0.52 -0.10 0.41 33 1 -0.02 -0.01 0.14 -0.04 0.20 0.05 0.01 -0.05 -0.06 34 1 -0.09 0.51 0.15 0.05 -0.22 -0.06 -0.03 0.06 0.02 35 1 0.03 -0.05 0.05 0.08 0.03 0.08 -0.00 0.36 0.13 36 1 0.03 -0.05 -0.12 -0.04 0.01 0.04 -0.16 0.24 0.29 37 1 0.10 -0.01 -0.11 0.05 0.04 0.06 -0.09 0.06 0.39 38 1 0.14 0.02 -0.20 0.01 -0.00 -0.01 -0.03 -0.00 0.05 39 1 -0.02 0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.02 40 1 0.06 0.00 0.03 -0.06 -0.00 -0.03 0.03 -0.00 0.03 41 1 -0.11 -0.02 0.02 0.04 0.01 -0.01 -0.03 -0.01 0.02 42 1 0.10 -0.14 0.08 -0.03 0.06 -0.04 -0.04 0.01 0.03 43 1 0.02 0.02 -0.05 0.12 0.06 -0.24 0.03 0.01 -0.04 44 1 0.07 -0.06 0.00 -0.04 0.03 0.01 0.03 -0.01 -0.02 45 1 0.08 0.01 0.01 0.25 0.03 0.01 0.02 0.00 -0.00 46 1 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 47 1 0.07 0.04 -0.08 0.26 0.16 -0.31 0.03 0.02 -0.05 48 1 -0.03 -0.00 -0.01 -0.14 -0.01 -0.04 -0.03 -0.00 -0.01 103 104 105 A A A Frequencies -- 1407.6033 1420.8640 1449.4131 Red. masses -- 1.4220 3.4365 1.4138 Frc consts -- 1.6600 4.0876 1.7500 IR Inten -- 5.2243 48.8009 168.2817 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.01 0.01 -0.02 0.02 0.02 0.03 -0.05 -0.03 5 7 -0.00 0.01 -0.00 -0.08 -0.03 0.10 -0.04 0.01 0.01 6 7 0.03 0.00 0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 -0.01 0.00 0.00 -0.12 0.13 -0.02 -0.00 0.02 -0.01 8 7 0.00 -0.01 0.01 0.03 -0.12 0.11 0.01 -0.03 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 -0.00 0.05 -0.03 -0.02 -0.02 0.12 -0.01 11 6 0.07 0.02 0.07 -0.04 0.02 -0.01 0.03 -0.03 -0.00 12 6 0.01 -0.00 0.00 0.01 0.00 -0.03 0.01 -0.05 -0.03 13 6 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 -0.02 -0.08 -0.10 0.01 -0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.03 0.00 -0.04 0.01 -0.00 0.02 -0.01 0.00 -0.00 16 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.03 0.00 0.02 17 6 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 18 6 -0.03 -0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 -0.01 -0.00 0.00 0.02 0.00 0.00 0.03 0.01 0.00 21 6 -0.00 0.01 -0.01 -0.04 0.19 -0.16 0.00 0.03 -0.03 22 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.01 0.19 -0.13 -0.05 0.01 -0.01 0.01 26 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.34 -0.05 -0.33 0.22 -0.16 0.12 -0.10 0.09 -0.05 33 1 -0.01 0.05 0.05 0.06 -0.26 0.19 -0.00 -0.07 0.16 34 1 0.02 -0.03 -0.00 0.08 0.25 0.11 0.10 0.24 0.14 35 1 0.16 0.38 0.32 -0.05 0.03 -0.03 0.10 -0.02 0.08 36 1 -0.22 0.26 0.28 0.01 0.01 -0.02 -0.05 0.05 0.08 37 1 0.12 0.15 0.43 -0.04 -0.02 0.01 0.09 0.04 0.00 38 1 0.09 0.01 -0.13 0.20 0.02 -0.32 -0.49 -0.06 0.73 39 1 -0.00 0.00 -0.00 0.02 0.00 0.03 0.01 -0.01 0.03 40 1 -0.01 -0.00 -0.01 0.02 -0.00 0.03 0.02 -0.00 0.05 41 1 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.06 -0.02 0.03 42 1 0.01 -0.00 -0.01 0.43 -0.23 -0.16 0.05 -0.00 -0.03 43 1 -0.02 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 -0.02 0.01 0.01 -0.24 0.05 0.19 0.03 -0.03 -0.00 45 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 47 1 -0.03 -0.02 0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 48 1 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1461.6442 1475.5288 1490.8143 Red. masses -- 3.2850 3.5371 1.2296 Frc consts -- 4.1350 4.5373 1.6101 IR Inten -- 18.0055 30.9606 7.7630 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.01 -0.05 0.01 -0.00 0.01 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.01 0.00 -0.01 4 8 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.02 -0.00 -0.03 0.01 -0.00 -0.03 6 7 0.04 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.00 7 7 0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 8 7 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 9 7 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.06 0.06 -0.00 -0.01 -0.02 11 6 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.03 0.05 -0.02 -0.05 0.05 -0.04 13 6 0.00 0.00 0.00 0.01 0.03 -0.12 0.00 -0.00 0.03 14 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.00 15 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 -0.00 0.18 -0.04 0.00 -0.04 17 6 0.00 0.00 -0.00 -0.13 -0.02 0.00 0.03 0.00 0.00 18 6 -0.13 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.17 -0.03 0.02 0.03 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.17 0.02 0.05 -0.04 -0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.01 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.18 0.02 -0.01 0.04 24 6 0.08 -0.01 0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.03 0.02 0.01 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.17 -0.05 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.19 -0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.16 0.05 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.07 0.08 -0.03 0.01 -0.03 -0.01 33 1 0.00 -0.01 0.02 -0.01 -0.17 0.29 -0.01 -0.33 0.55 34 1 0.02 -0.00 0.00 0.38 -0.23 0.03 0.66 -0.11 0.18 35 1 -0.00 0.01 0.00 -0.03 0.01 -0.03 -0.03 0.11 0.03 36 1 -0.00 0.01 -0.00 0.03 -0.06 -0.03 0.02 -0.15 0.02 37 1 0.01 0.00 0.01 -0.06 -0.03 -0.02 -0.17 -0.06 0.01 38 1 0.00 0.00 -0.00 0.15 0.02 -0.24 0.00 -0.00 -0.02 39 1 0.00 0.00 -0.00 0.07 -0.03 0.22 -0.02 0.01 -0.05 40 1 -0.00 0.00 -0.00 0.08 -0.05 0.29 -0.01 0.01 -0.05 41 1 0.00 0.00 -0.00 -0.38 -0.11 0.23 0.08 0.02 -0.05 42 1 -0.00 0.00 0.00 -0.04 0.02 0.02 -0.03 0.03 0.01 43 1 -0.10 -0.03 0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 -0.00 -0.02 45 1 -0.51 -0.03 -0.14 0.00 -0.00 0.00 0.00 0.00 0.00 46 1 0.06 0.12 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.03 0.13 -0.33 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.46 -0.02 -0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1492.5862 1500.4783 1523.4902 Red. masses -- 1.0496 1.0761 4.3152 Frc consts -- 1.3777 1.4275 5.9010 IR Inten -- 10.2749 9.1863 29.8649 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.02 -0.02 -0.01 5 7 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.29 -0.17 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 7 7 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.14 0.10 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.07 -0.05 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.02 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.03 0.02 -0.02 0.01 -0.02 0.00 12 6 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.09 0.06 0.04 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.03 0.02 -0.04 0.03 -0.02 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 16 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 18 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.16 0.03 0.13 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 23 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 25 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.16 -0.10 -0.05 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.03 0.05 0.09 0.09 -0.03 0.06 -0.04 0.05 -0.01 33 1 -0.00 -0.07 0.12 -0.01 -0.00 0.03 -0.15 0.37 -0.09 34 1 0.15 -0.04 0.03 0.05 -0.04 -0.00 0.14 -0.33 -0.04 35 1 -0.09 -0.32 -0.21 0.54 -0.32 0.30 -0.07 0.06 -0.04 36 1 0.00 0.59 -0.21 -0.22 -0.08 0.45 0.02 0.02 -0.05 37 1 0.57 0.23 0.10 0.26 -0.00 -0.40 -0.04 0.01 0.08 38 1 0.03 0.00 -0.05 0.04 0.01 -0.07 -0.20 -0.03 0.31 39 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 41 1 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.00 -0.00 42 1 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.03 -0.19 0.16 43 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.01 0.00 44 1 0.00 0.00 -0.00 -0.02 0.01 0.01 -0.36 0.12 0.22 45 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.01 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 0.04 47 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.04 48 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.01 0.01 112 113 114 A A A Frequencies -- 1524.9732 1548.8987 1582.2194 Red. masses -- 3.4262 3.5961 4.3383 Frc consts -- 4.6945 5.0832 6.3988 IR Inten -- 4.4739 160.3896 48.3836 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.04 0.04 -0.01 6 7 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 7 7 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.01 8 7 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 0.00 -0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 -0.00 11 6 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.00 12 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 13 6 -0.00 -0.00 -0.00 0.21 0.03 0.03 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.09 0.02 -0.01 -0.00 -0.00 0.00 0.09 0.02 -0.02 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.13 0.01 -0.17 0.00 0.00 0.00 18 6 -0.10 -0.06 0.24 -0.00 -0.00 0.00 -0.19 -0.08 0.22 19 6 0.00 -0.00 0.00 -0.09 0.01 -0.14 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.10 -0.04 0.10 -0.00 0.00 -0.00 21 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.06 -0.07 0.01 22 6 0.07 0.05 -0.20 0.00 0.00 -0.00 0.06 0.04 -0.16 23 6 -0.00 -0.00 0.00 0.23 0.03 0.05 0.00 -0.00 0.00 24 6 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.20 0.06 -0.10 25 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.07 -0.04 -0.02 26 6 0.09 -0.00 0.04 0.00 -0.00 0.00 -0.11 0.00 -0.05 27 6 0.08 0.06 -0.15 0.00 0.00 -0.00 0.01 -0.02 0.07 28 6 0.03 0.04 -0.08 0.00 0.00 -0.00 -0.05 -0.06 0.13 29 6 0.09 -0.01 0.08 0.00 -0.00 0.00 -0.14 -0.02 -0.01 30 6 -0.14 -0.03 0.01 -0.00 -0.00 -0.00 0.12 0.05 -0.08 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.00 -0.00 -0.01 0.02 0.00 -0.04 -0.00 -0.02 33 1 0.01 -0.04 0.01 -0.02 0.06 0.01 0.01 -0.04 0.02 34 1 -0.01 0.03 0.00 -0.01 -0.02 -0.02 0.03 -0.01 0.01 35 1 0.05 -0.04 0.02 -0.01 0.00 -0.01 0.02 -0.01 0.01 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 -0.01 0.02 0.03 37 1 0.06 0.02 -0.03 -0.01 -0.00 0.00 0.02 0.00 -0.00 38 1 0.01 0.00 -0.02 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 39 1 -0.00 -0.00 -0.00 0.44 0.01 0.38 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.37 0.01 0.27 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.45 0.08 -0.03 0.00 0.00 -0.00 42 1 -0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.13 0.11 0.01 43 1 -0.27 -0.07 0.05 -0.00 0.00 -0.00 -0.27 -0.06 0.07 44 1 0.03 -0.01 -0.02 -0.01 0.00 0.01 -0.12 0.04 0.08 45 1 -0.30 -0.06 0.03 -0.00 -0.00 0.00 0.42 0.06 -0.03 46 1 -0.27 -0.17 0.38 -0.00 -0.00 0.00 0.20 0.10 -0.20 47 1 -0.24 -0.15 0.32 -0.00 -0.00 0.00 0.23 0.13 -0.27 48 1 -0.38 -0.09 0.07 -0.01 -0.00 0.00 0.37 0.05 0.02 115 116 117 A A A Frequencies -- 1582.7055 1590.6265 1627.8081 Red. masses -- 4.3998 9.1371 7.4499 Frc consts -- 6.4936 13.6206 11.6308 IR Inten -- 81.1423 35.5718 0.3955 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.12 -0.14 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.38 -0.12 0.19 -0.10 -0.03 0.07 7 7 0.11 -0.06 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.12 -0.13 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.00 0.01 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.11 -0.03 -0.02 -0.02 -0.01 -0.00 12 6 -0.02 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 0.01 0.00 0.00 0.58 0.15 -0.18 0.14 0.04 -0.06 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.06 -0.03 0.07 0.05 0.03 -0.12 -0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.22 0.24 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 0.02 0.01 -0.05 -0.05 -0.03 0.11 -0.01 -0.02 0.08 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.06 0.02 -0.03 -0.06 0.02 -0.07 0.17 -0.09 0.35 25 6 -0.23 0.14 0.08 -0.01 0.01 0.00 -0.00 0.00 0.00 26 6 -0.03 0.00 -0.01 0.09 -0.00 0.04 -0.18 0.03 -0.16 27 6 0.00 -0.01 0.02 0.01 -0.02 0.08 -0.01 0.08 -0.24 28 6 -0.02 -0.02 0.04 -0.02 0.03 -0.09 -0.01 -0.09 0.24 29 6 -0.04 -0.01 -0.00 -0.10 0.01 -0.06 0.18 -0.02 0.14 30 6 0.04 0.02 -0.03 0.08 -0.03 0.13 -0.15 0.08 -0.29 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 -0.01 0.00 -0.00 -0.33 0.01 -0.19 -0.10 -0.00 -0.06 33 1 -0.04 0.15 -0.08 0.01 -0.01 -0.02 0.00 -0.01 -0.01 34 1 -0.12 0.06 -0.04 -0.02 0.01 -0.00 -0.01 0.00 -0.00 35 1 0.00 -0.00 0.00 0.08 -0.04 0.04 0.02 -0.00 0.01 36 1 -0.00 0.01 0.00 -0.07 0.11 0.13 -0.01 0.02 0.03 37 1 0.00 0.00 0.00 0.09 0.02 -0.01 0.02 0.00 -0.00 38 1 0.01 0.01 -0.01 -0.02 -0.00 0.04 -0.00 -0.00 0.01 39 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.43 -0.37 -0.02 0.02 -0.02 -0.00 0.00 -0.00 -0.00 43 1 -0.08 -0.02 0.02 0.07 0.01 0.04 0.03 0.00 0.06 44 1 0.42 -0.15 -0.27 0.02 -0.01 -0.01 0.00 -0.00 -0.00 45 1 0.13 0.02 -0.01 -0.19 -0.03 0.03 0.25 0.09 -0.16 46 1 0.06 0.03 -0.06 0.09 0.03 -0.05 -0.26 -0.08 0.11 47 1 0.07 0.04 -0.08 -0.10 -0.02 0.02 0.29 0.11 -0.18 48 1 0.11 0.02 0.01 0.13 0.04 -0.05 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1663.3473 1679.7008 1691.0523 Red. masses -- 8.7691 6.0185 7.6588 Frc consts -- 14.2946 10.0046 12.9040 IR Inten -- 71.3726 134.6575 152.1066 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 3 9 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.01 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 12 6 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.09 0.10 -0.38 0.00 0.00 -0.00 -0.23 -0.03 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.16 -0.08 0.23 -0.00 -0.00 0.00 0.36 0.06 0.01 17 6 0.07 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.17 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.05 0.05 -0.28 0.00 0.00 0.00 -0.31 -0.02 -0.17 20 6 0.16 0.08 -0.23 0.00 0.00 -0.00 -0.33 -0.06 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.10 -0.11 0.44 -0.00 -0.00 0.00 0.22 0.03 0.04 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.10 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 38 1 0.03 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.04 -0.09 0.00 -0.00 0.00 -0.19 0.03 -0.31 40 1 0.30 0.05 -0.00 -0.00 0.00 -0.00 0.19 -0.03 0.32 41 1 -0.27 -0.02 -0.14 -0.00 -0.00 0.00 0.29 0.09 -0.17 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.38 -0.02 -0.10 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.13 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.09 0.13 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.35 0.02 0.10 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2359.5571 3080.6798 3107.0513 Red. masses -- 12.6791 1.0359 1.0838 Frc consts -- 41.5911 5.7923 6.1644 IR Inten -- 190.1342 26.0029 4.3739 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.50 -0.17 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.60 -0.39 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.29 -0.18 0.32 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.57 0.07 0.25 0.01 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.22 0.56 -0.19 -0.01 0.02 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3121.7662 3163.2027 3188.7128 Red. masses -- 1.0636 1.1032 1.1024 Frc consts -- 6.1069 6.5039 6.6043 IR Inten -- 23.0503 27.2706 9.6323 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.07 -0.05 0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.06 -0.03 0.07 33 1 0.85 0.22 0.09 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.17 -0.18 0.39 0.00 0.00 -0.00 0.01 0.01 -0.01 35 1 0.00 0.00 -0.00 0.03 0.00 -0.01 -0.54 -0.32 0.61 36 1 -0.00 -0.00 -0.00 -0.63 -0.09 -0.28 -0.31 -0.03 -0.15 37 1 -0.00 0.00 -0.00 -0.24 0.64 -0.21 0.11 -0.26 0.08 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3204.8132 3222.2152 3228.7861 Red. masses -- 1.1030 1.0884 1.0896 Frc consts -- 6.6745 6.6581 6.6925 IR Inten -- 0.2674 6.6040 1.8470 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.07 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.11 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.31 -0.34 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.29 0.77 0.00 0.02 -0.06 46 1 0.00 -0.00 0.00 -0.03 0.00 -0.02 -0.42 0.03 -0.26 47 1 0.00 -0.00 0.00 -0.47 0.03 -0.29 0.05 -0.00 0.03 48 1 -0.00 0.00 -0.00 -0.00 -0.03 0.07 -0.01 -0.29 0.81 130 131 132 A A A Frequencies -- 3238.2832 3238.3754 3244.1241 Red. masses -- 1.0887 1.0960 1.0955 Frc consts -- 6.7265 6.7722 6.7928 IR Inten -- 0.1184 5.9688 1.4557 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.04 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.02 -0.05 0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.00 -0.04 28 6 -0.00 0.00 -0.00 -0.06 0.00 -0.04 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.47 0.18 -0.49 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.21 -0.10 0.67 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.01 -0.19 0.51 0.00 0.02 -0.06 46 1 0.00 -0.00 0.00 0.09 -0.01 0.06 0.73 -0.05 0.45 47 1 0.00 -0.00 0.00 0.70 -0.05 0.43 -0.09 0.01 -0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.01 -0.17 0.46 133 134 135 A A A Frequencies -- 3250.0749 3256.1805 3291.7605 Red. masses -- 1.0955 1.0939 1.0952 Frc consts -- 6.8179 6.8334 6.9922 IR Inten -- 4.0933 1.2090 5.7512 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.07 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.48 -0.18 0.49 0.04 0.01 -0.04 -0.00 -0.00 0.00 40 1 -0.02 -0.01 0.03 -0.66 -0.26 0.70 0.00 0.00 -0.00 41 1 0.22 -0.10 0.66 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.63 0.02 0.77 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.04 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3292.0367 3299.3602 3614.5591 Red. masses -- 1.0971 1.1012 1.0669 Frc consts -- 7.0054 7.0627 8.2125 IR Inten -- 2.9097 1.8823 416.5050 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.01 0.06 -0.06 0.00 -0.02 0.02 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.19 0.97 -0.11 39 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.10 -0.10 0.22 -0.38 -0.37 0.80 -0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 1 0.06 -0.66 0.69 -0.02 0.18 -0.19 -0.00 0.01 -0.00 45 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6298.24795******************** X 0.99952 0.03080 -0.00234 Y -0.02553 0.86637 0.49875 Z 0.01739 -0.49846 0.86674 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01375 0.00302 0.00289 Rotational constants (GHZ): 0.28655 0.06296 0.06027 Zero-point vibrational energy 947942.8 (Joules/Mol) 226.56378 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.02 31.52 34.70 48.45 52.03 (Kelvin) 72.63 78.73 97.93 104.87 137.19 175.38 197.46 207.15 235.29 272.77 296.10 309.48 328.63 344.95 352.85 399.68 410.11 418.85 429.06 457.16 489.37 531.21 572.99 585.77 588.71 613.93 638.72 678.39 695.08 751.19 766.56 778.34 818.68 822.23 833.23 862.70 885.80 908.03 915.43 922.53 947.75 971.37 988.19 1007.74 1026.53 1036.74 1060.52 1084.09 1105.47 1117.80 1128.55 1130.15 1203.77 1215.39 1224.42 1249.30 1256.36 1268.31 1308.08 1322.37 1337.54 1404.78 1409.33 1410.63 1430.19 1437.31 1441.66 1468.59 1491.55 1495.42 1521.59 1552.58 1561.92 1618.33 1636.46 1648.15 1659.02 1691.18 1701.01 1708.74 1744.68 1749.29 1786.98 1790.38 1799.16 1823.37 1838.46 1908.10 1913.03 1925.11 1931.62 1947.10 1961.13 1985.97 1988.49 1997.54 2023.59 2025.23 2044.31 2085.38 2102.98 2122.96 2144.95 2147.50 2158.85 2191.96 2194.10 2228.52 2276.46 2277.16 2288.56 2342.05 2393.19 2416.71 2433.05 3394.88 4432.41 4470.35 4491.53 4551.14 4587.85 4611.01 4636.05 4645.50 4659.17 4659.30 4667.57 4676.13 4684.92 4736.11 4736.51 4747.04 5200.54 Zero-point correction= 0.361052 (Hartree/Particle) Thermal correction to Energy= 0.387364 Thermal correction to Enthalpy= 0.388308 Thermal correction to Gibbs Free Energy= 0.300713 Sum of electronic and zero-point Energies= -1793.897521 Sum of electronic and thermal Energies= -1793.871210 Sum of electronic and thermal Enthalpies= -1793.870266 Sum of electronic and thermal Free Energies= -1793.957861 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.075 100.924 184.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.934 Vibrational 241.297 94.963 103.311 Vibration 1 0.593 1.987 7.797 Vibration 2 0.593 1.985 6.453 Vibration 3 0.593 1.985 6.262 Vibration 4 0.594 1.983 5.600 Vibration 5 0.594 1.982 5.459 Vibration 6 0.595 1.977 4.798 Vibration 7 0.596 1.976 4.639 Vibration 8 0.598 1.969 4.209 Vibration 9 0.599 1.967 4.074 Vibration 10 0.603 1.953 3.547 Vibration 11 0.609 1.931 3.070 Vibration 12 0.614 1.916 2.842 Vibration 13 0.616 1.909 2.750 Vibration 14 0.623 1.887 2.509 Vibration 15 0.633 1.854 2.232 Vibration 16 0.640 1.832 2.081 Vibration 17 0.645 1.818 2.000 Vibration 18 0.651 1.798 1.891 Vibration 19 0.657 1.780 1.805 Vibration 20 0.660 1.771 1.765 Vibration 21 0.679 1.715 1.547 Vibration 22 0.683 1.701 1.503 Vibration 23 0.687 1.690 1.467 Vibration 24 0.691 1.677 1.427 Vibration 25 0.704 1.640 1.322 Vibration 26 0.720 1.595 1.212 Vibration 27 0.742 1.536 1.083 Vibration 28 0.765 1.474 0.969 Vibration 29 0.772 1.455 0.937 Vibration 30 0.774 1.450 0.930 Vibration 31 0.788 1.412 0.870 Vibration 32 0.803 1.374 0.814 Vibration 33 0.828 1.313 0.733 Vibration 34 0.839 1.288 0.702 Vibration 35 0.877 1.201 0.605 Vibration 36 0.888 1.177 0.581 Vibration 37 0.896 1.159 0.563 Vibration 38 0.925 1.098 0.506 Vibration 39 0.928 1.093 0.501 Vibration 40 0.936 1.076 0.487 Vibration 41 0.958 1.033 0.450 Vibration 42 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.480636-138 -138.318184 -318.489388 Total V=0 0.567841D+28 27.754227 63.906469 Vib (Bot) 0.508393-154 -154.293800 -355.274604 Vib (Bot) 1 0.186064D+02 1.269663 2.923507 Vib (Bot) 2 0.945363D+01 0.975599 2.246399 Vib (Bot) 3 0.858692D+01 0.933837 2.150240 Vib (Bot) 4 0.614696D+01 0.788660 1.815957 Vib (Bot) 5 0.572323D+01 0.757641 1.744533 Vib (Bot) 6 0.409482D+01 0.612235 1.409722 Vib (Bot) 7 0.377622D+01 0.577057 1.328724 Vib (Bot) 8 0.303081D+01 0.481559 1.108832 Vib (Bot) 9 0.282842D+01 0.451543 1.039717 Vib (Bot) 10 0.215419D+01 0.333283 0.767413 Vib (Bot) 11 0.167575D+01 0.224210 0.516262 Vib (Bot) 12 0.148272D+01 0.171059 0.393877 Vib (Bot) 13 0.141074D+01 0.149448 0.344118 Vib (Bot) 14 0.123487D+01 0.091623 0.210970 Vib (Bot) 15 0.105584D+01 0.023597 0.054335 Vib (Bot) 16 0.966697D+00 -0.014710 -0.033870 Vib (Bot) 17 0.921458D+00 -0.035524 -0.081798 Vib (Bot) 18 0.862900D+00 -0.064039 -0.147456 Vib (Bot) 19 0.817942D+00 -0.087277 -0.200964 Vib (Bot) 20 0.797619D+00 -0.098204 -0.226124 Vib (Bot) 21 0.692907D+00 -0.159325 -0.366860 Vib (Bot) 22 0.672692D+00 -0.172184 -0.396468 Vib (Bot) 23 0.656490D+00 -0.182772 -0.420848 Vib (Bot) 24 0.638372D+00 -0.194926 -0.448834 Vib (Bot) 25 0.592423D+00 -0.227368 -0.523535 Vib (Bot) 26 0.545881D+00 -0.262902 -0.605353 Vib (Bot) 27 0.493370D+00 -0.306828 -0.706497 Vib (Bot) 28 0.448121D+00 -0.348605 -0.802692 Vib (Bot) 29 0.435493D+00 -0.361019 -0.831276 Vib (Bot) 30 0.432657D+00 -0.363856 -0.837809 Vib (Bot) 31 0.409389D+00 -0.387864 -0.893089 Vib (Bot) 32 0.388183D+00 -0.410963 -0.946278 Vib (Bot) 33 0.357282D+00 -0.446989 -1.029229 Vib (Bot) 34 0.345265D+00 -0.461847 -1.063442 Vib (Bot) 35 0.308565D+00 -0.510653 -1.175822 Vib (Bot) 36 0.299394D+00 -0.523758 -1.205996 Vib (Bot) 37 0.292601D+00 -0.533725 -1.228947 Vib (Bot) 38 0.270744D+00 -0.567441 -1.306580 Vib (Bot) 39 0.268919D+00 -0.570378 -1.313344 Vib (Bot) 40 0.263355D+00 -0.579458 -1.334251 Vib (Bot) 41 0.249128D+00 -0.603577 -1.389788 Vib (Bot) 42 0.238622D+00 -0.622289 -1.432873 Vib (V=0) 0.600635D+12 11.778611 27.121253 Vib (V=0) 1 0.191131D+02 1.281332 2.950376 Vib (V=0) 2 0.996685D+01 0.998558 2.299264 Vib (V=0) 3 0.910146D+01 0.959111 2.208435 Vib (V=0) 4 0.666726D+01 0.823947 1.897209 Vib (V=0) 5 0.624503D+01 0.795534 1.831786 Vib (V=0) 6 0.462523D+01 0.665134 1.531527 Vib (V=0) 7 0.430918D+01 0.634395 1.460747 Vib (V=0) 8 0.357178D+01 0.552885 1.273064 Vib (V=0) 9 0.337227D+01 0.527923 1.215587 Vib (V=0) 10 0.271145D+01 0.433202 0.997484 Vib (V=0) 11 0.224876D+01 0.351942 0.810377 Vib (V=0) 12 0.206475D+01 0.314868 0.725011 Vib (V=0) 13 0.199673D+01 0.300319 0.691511 Vib (V=0) 14 0.183226D+01 0.262987 0.605550 Vib (V=0) 15 0.166824D+01 0.222260 0.511772 Vib (V=0) 16 0.158835D+01 0.200946 0.462695 Vib (V=0) 17 0.154837D+01 0.189875 0.437204 Vib (V=0) 18 0.149729D+01 0.175307 0.403660 Vib (V=0) 19 0.145866D+01 0.163954 0.377518 Vib (V=0) 20 0.144138D+01 0.158779 0.365601 Vib (V=0) 21 0.135447D+01 0.131769 0.303410 Vib (V=0) 22 0.133816D+01 0.126509 0.291297 Vib (V=0) 23 0.132521D+01 0.122286 0.281574 Vib (V=0) 24 0.131088D+01 0.117561 0.270695 Vib (V=0) 25 0.127522D+01 0.105585 0.243118 Vib (V=0) 26 0.124026D+01 0.093513 0.215322 Vib (V=0) 27 0.120243D+01 0.080061 0.184348 Vib (V=0) 28 0.117143D+01 0.068715 0.158221 Vib (V=0) 29 0.116306D+01 0.065604 0.151058 Vib (V=0) 30 0.116121D+01 0.064909 0.149459 Vib (V=0) 31 0.114622D+01 0.059268 0.136469 Vib (V=0) 32 0.113300D+01 0.054229 0.124867 Vib (V=0) 33 0.111453D+01 0.047093 0.108435 Vib (V=0) 34 0.110763D+01 0.044393 0.102218 Vib (V=0) 35 0.108755D+01 0.036448 0.083925 Vib (V=0) 36 0.108278D+01 0.034542 0.079535 Vib (V=0) 37 0.107932D+01 0.033151 0.076334 Vib (V=0) 38 0.106860D+01 0.028814 0.066347 Vib (V=0) 39 0.106773D+01 0.028462 0.065535 Vib (V=0) 40 0.106512D+01 0.027397 0.063084 Vib (V=0) 41 0.105863D+01 0.024743 0.056973 Vib (V=0) 42 0.105402D+01 0.022850 0.052614 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263192D+08 7.420273 17.085810 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000805 -0.000001308 -0.000001004 2 9 0.000000531 -0.000000755 0.000000659 3 9 -0.000000508 0.000000910 0.000001774 4 8 -0.000000346 0.000000583 0.000000431 5 7 0.000000193 -0.000000331 0.000001818 6 7 -0.000000025 -0.000000199 -0.000001007 7 7 0.000000059 0.000000198 0.000001852 8 7 0.000000387 -0.000000337 0.000002964 9 7 -0.000000524 0.000000554 -0.000002223 10 6 -0.000000087 0.000000068 0.000000355 11 6 0.000000034 -0.000000133 -0.000000478 12 6 0.000000393 -0.000000527 0.000000830 13 6 -0.000000203 0.000000304 0.000000758 14 6 -0.000000357 0.000000451 -0.000000954 15 6 0.000000326 -0.000000451 -0.000000848 16 6 0.000000187 -0.000000099 0.000000814 17 6 -0.000000496 0.000000939 0.000001077 18 6 0.000000251 -0.000000635 -0.000001299 19 6 0.000000064 0.000000062 0.000001263 20 6 -0.000000643 0.000001181 0.000001306 21 6 0.000000494 -0.000000479 0.000002171 22 6 0.000000708 -0.000001279 -0.000001267 23 6 -0.000000395 0.000000711 0.000001478 24 6 0.000000192 -0.000000374 -0.000001487 25 6 -0.000000095 0.000000365 0.000002639 26 6 0.000000495 -0.000000751 -0.000001896 27 6 -0.000000210 0.000000304 -0.000001387 28 6 0.000000208 -0.000000460 -0.000002295 29 6 -0.000000235 0.000000502 -0.000001385 30 6 -0.000000140 0.000000125 -0.000001902 31 6 -0.000000592 0.000000285 -0.000001966 32 1 0.000000292 -0.000000479 -0.000000467 33 1 0.000000434 -0.000000567 0.000000638 34 1 0.000000658 -0.000000909 0.000000752 35 1 -0.000000582 0.000000788 -0.000000969 36 1 -0.000000485 0.000000689 -0.000000707 37 1 -0.000000281 0.000000278 -0.000001552 38 1 -0.000000373 0.000000650 0.000000910 39 1 -0.000000800 0.000001296 0.000000894 40 1 0.000000259 -0.000000281 0.000001309 41 1 -0.000000998 0.000001673 0.000001512 42 1 0.000000817 -0.000000960 0.000002109 43 1 0.000001006 -0.000001684 -0.000001527 44 1 -0.000000217 0.000000643 0.000003030 45 1 0.000000672 -0.000001260 -0.000002080 46 1 -0.000000457 0.000000554 -0.000000962 47 1 0.000000342 -0.000000835 -0.000002422 48 1 -0.000000759 0.000000979 -0.000001262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003030 RMS 0.000001024 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000280 RMS 0.000000033 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.00221 0.00269 0.00360 0.00413 Eigenvalues --- 0.00621 0.00944 0.01078 0.01429 0.01434 Eigenvalues --- 0.01546 0.01653 0.01743 0.01753 0.01782 Eigenvalues --- 0.01858 0.01901 0.02204 0.02217 0.02236 Eigenvalues --- 0.02347 0.02376 0.02379 0.02453 0.02459 Eigenvalues --- 0.02654 0.02729 0.02807 0.02843 0.03436 Eigenvalues --- 0.03692 0.03730 0.03753 0.04151 0.04386 Eigenvalues --- 0.04517 0.04566 0.04683 0.04828 0.05255 Eigenvalues --- 0.05527 0.05816 0.06070 0.06628 0.07331 Eigenvalues --- 0.07834 0.07937 0.07994 0.08077 0.09653 Eigenvalues --- 0.10111 0.10815 0.11180 0.11412 0.11750 Eigenvalues --- 0.11882 0.11943 0.11980 0.12277 0.12422 Eigenvalues --- 0.12766 0.13847 0.14674 0.14948 0.15414 Eigenvalues --- 0.16335 0.16691 0.17596 0.17696 0.17965 Eigenvalues --- 0.18423 0.18865 0.18907 0.19090 0.19451 Eigenvalues --- 0.19703 0.19941 0.20286 0.21077 0.21661 Eigenvalues --- 0.22785 0.23238 0.23650 0.23848 0.25509 Eigenvalues --- 0.26737 0.27325 0.27612 0.28614 0.30312 Eigenvalues --- 0.30413 0.30772 0.31791 0.31989 0.33647 Eigenvalues --- 0.34398 0.34786 0.35013 0.35073 0.35500 Eigenvalues --- 0.35631 0.35672 0.36307 0.36717 0.36768 Eigenvalues --- 0.36973 0.37196 0.37317 0.37328 0.37747 Eigenvalues --- 0.37815 0.37858 0.38158 0.38416 0.38629 Eigenvalues --- 0.39385 0.40558 0.41978 0.43052 0.43283 Eigenvalues --- 0.44295 0.44590 0.45371 0.46238 0.47296 Eigenvalues --- 0.48050 0.48073 0.48453 0.48516 0.49638 Eigenvalues --- 0.51523 0.51979 0.52584 0.54313 0.54777 Eigenvalues --- 0.58843 0.62463 1.25747 Angle between quadratic step and forces= 80.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30704 0.00000 0.00000 0.00000 0.00000 3.30704 R2 3.23756 -0.00000 0.00000 -0.00000 -0.00000 3.23756 R3 2.55943 -0.00000 0.00000 -0.00000 -0.00000 2.55943 R4 2.53591 0.00000 0.00000 0.00000 0.00000 2.53591 R5 2.66112 -0.00000 0.00000 -0.00000 -0.00000 2.66112 R6 1.84538 0.00000 0.00000 -0.00000 -0.00000 1.84538 R7 2.55237 0.00000 0.00000 0.00000 0.00000 2.55237 R8 2.72937 0.00000 0.00000 0.00000 0.00000 2.72937 R9 2.53476 -0.00000 0.00000 -0.00000 -0.00000 2.53476 R10 2.45066 -0.00000 0.00000 -0.00000 -0.00000 2.45066 R11 2.59934 0.00000 0.00000 0.00000 0.00000 2.59934 R12 2.50138 0.00000 0.00000 0.00000 0.00000 2.50138 R13 2.50063 -0.00000 0.00000 -0.00000 -0.00000 2.50063 R14 2.55751 -0.00000 0.00000 -0.00000 -0.00000 2.55751 R15 2.19834 -0.00000 0.00000 -0.00000 -0.00000 2.19834 R16 2.94169 0.00000 0.00000 0.00000 0.00000 2.94169 R17 2.92851 0.00000 0.00000 -0.00000 -0.00000 2.92851 R18 2.89458 -0.00000 0.00000 -0.00000 -0.00000 2.89458 R19 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 R20 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 R21 2.06934 -0.00000 0.00000 0.00000 0.00000 2.06934 R22 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R23 2.05765 -0.00000 0.00000 -0.00000 -0.00000 2.05765 R24 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R25 2.63775 -0.00000 0.00000 -0.00000 -0.00000 2.63775 R26 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R27 2.06589 -0.00000 0.00000 -0.00000 -0.00000 2.06589 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61859 -0.00000 0.00000 -0.00000 -0.00000 2.61859 R30 2.63021 0.00000 0.00000 0.00000 0.00000 2.63021 R31 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R32 2.59510 0.00000 0.00000 0.00000 0.00000 2.59510 R33 2.77374 0.00000 0.00000 0.00000 0.00000 2.77374 R34 2.62447 0.00000 0.00000 0.00000 0.00000 2.62447 R35 2.04814 0.00000 0.00000 0.00000 0.00000 2.04814 R36 2.62275 0.00000 0.00000 0.00000 0.00000 2.62275 R37 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R38 2.04238 -0.00000 0.00000 -0.00000 -0.00000 2.04238 R39 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R40 2.65180 0.00000 0.00000 0.00000 0.00000 2.65180 R41 2.65195 0.00000 0.00000 0.00000 0.00000 2.65195 R42 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 R43 2.61875 -0.00000 0.00000 -0.00000 -0.00000 2.61875 R44 2.05118 0.00000 0.00000 -0.00000 -0.00000 2.05118 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61988 R46 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R47 2.65148 -0.00000 0.00000 -0.00000 -0.00000 2.65148 R48 2.05085 -0.00000 0.00000 -0.00000 -0.00000 2.05085 R49 2.64979 -0.00000 0.00000 -0.00000 -0.00000 2.64979 R50 2.05102 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R51 2.70031 -0.00000 0.00000 -0.00000 -0.00000 2.70031 A1 1.56129 0.00000 0.00000 0.00000 0.00000 1.56129 A2 1.86070 0.00000 0.00000 -0.00000 -0.00000 1.86070 A3 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91224 -0.00000 0.00000 -0.00000 -0.00000 1.91224 A5 2.26762 -0.00000 0.00000 0.00000 0.00000 2.26762 A6 1.95624 -0.00000 0.00000 0.00000 0.00000 1.95624 A7 1.79048 -0.00000 0.00000 -0.00000 -0.00000 1.79048 A8 1.79011 0.00000 0.00000 0.00000 0.00000 1.79011 A9 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A10 1.90061 0.00000 0.00000 -0.00000 -0.00000 1.90061 A11 1.93644 -0.00000 0.00000 0.00000 0.00000 1.93644 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90838 0.00000 0.00000 0.00000 0.00000 1.90838 A14 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A15 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A16 1.94539 -0.00000 0.00000 -0.00000 -0.00000 1.94539 A17 1.85762 -0.00000 0.00000 -0.00000 -0.00000 1.85762 A18 1.92545 0.00000 0.00000 -0.00000 -0.00000 1.92545 A19 1.90862 -0.00000 0.00000 0.00000 0.00000 1.90862 A20 1.88415 0.00000 0.00000 -0.00000 -0.00000 1.88415 A21 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A22 1.90225 -0.00000 0.00000 -0.00000 -0.00000 1.90225 A23 1.88297 -0.00000 0.00000 -0.00000 -0.00000 1.88297 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90713 0.00000 0.00000 -0.00000 -0.00000 1.90713 A27 2.14329 -0.00000 0.00000 -0.00000 -0.00000 2.14329 A28 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A29 2.03448 0.00000 0.00000 0.00000 0.00000 2.03448 A30 1.92139 -0.00000 0.00000 0.00000 0.00000 1.92139 A31 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A32 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A33 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A34 1.89672 -0.00000 0.00000 -0.00000 -0.00000 1.89672 A35 1.89430 -0.00000 0.00000 -0.00000 -0.00000 1.89430 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12139 -0.00000 0.00000 -0.00000 -0.00000 2.12139 A38 2.17810 -0.00000 0.00000 0.00000 0.00000 2.17810 A39 2.08186 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10959 A59 2.25182 0.00000 0.00000 0.00000 0.00000 2.25182 A60 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A61 2.08560 0.00000 0.00000 -0.00000 -0.00000 2.08560 A62 2.12864 -0.00000 0.00000 -0.00000 -0.00000 2.12864 A63 2.12524 0.00000 0.00000 0.00000 0.00000 2.12524 A64 2.08185 0.00000 0.00000 0.00000 0.00000 2.08185 A65 2.07609 -0.00000 0.00000 -0.00000 -0.00000 2.07609 A66 2.00437 -0.00000 0.00000 -0.00000 -0.00000 2.00437 A67 2.12230 0.00000 0.00000 -0.00000 -0.00000 2.12230 A68 2.15648 0.00000 0.00000 0.00000 0.00000 2.15648 A69 2.10801 -0.00000 0.00000 -0.00000 -0.00000 2.10801 A70 2.09917 0.00000 0.00000 0.00000 0.00000 2.09917 A71 2.07593 0.00000 0.00000 -0.00000 -0.00000 2.07593 A72 2.10788 -0.00000 0.00000 0.00000 0.00000 2.10788 A73 2.07282 -0.00000 0.00000 -0.00000 -0.00000 2.07282 A74 2.10248 0.00000 0.00000 0.00000 0.00000 2.10248 A75 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A76 2.10216 -0.00000 0.00000 -0.00000 -0.00000 2.10216 A77 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A78 2.08967 0.00000 0.00000 0.00000 0.00000 2.08967 A79 2.10253 -0.00000 0.00000 -0.00000 -0.00000 2.10253 A80 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A81 2.09499 0.00000 0.00000 -0.00000 -0.00000 2.09499 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09500 -0.00000 0.00000 0.00000 0.00000 2.09500 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D1 0.00521 0.00000 0.00000 0.00000 0.00000 0.00521 D2 -3.12388 0.00000 0.00000 0.00000 0.00000 -3.12388 D3 -0.00456 -0.00000 0.00000 -0.00000 -0.00000 -0.00456 D4 3.12555 -0.00000 0.00000 0.00000 0.00000 3.12555 D5 -2.84883 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D6 -0.76456 -0.00000 0.00000 -0.00000 -0.00000 -0.76456 D7 1.34680 -0.00000 0.00000 -0.00000 -0.00000 1.34680 D8 3.00471 0.00000 0.00000 0.00000 0.00000 3.00471 D9 0.01408 0.00000 0.00000 0.00000 0.00000 0.01408 D10 -1.01428 -0.00000 0.00000 0.00000 0.00000 -1.01428 D11 1.06399 0.00000 0.00000 0.00000 0.00000 1.06399 D12 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D13 1.94146 -0.00000 0.00000 0.00000 0.00000 1.94146 D14 -2.26346 0.00000 0.00000 0.00000 0.00000 -2.26346 D15 -0.19450 -0.00000 0.00000 0.00000 0.00000 -0.19450 D16 -0.02143 -0.00000 0.00000 -0.00000 -0.00000 -0.02143 D17 3.12756 0.00000 0.00000 -0.00000 -0.00000 3.12756 D18 -2.99205 -0.00000 0.00000 -0.00000 -0.00000 -2.99205 D19 0.15694 -0.00000 0.00000 -0.00000 -0.00000 0.15694 D20 -0.00427 -0.00000 0.00000 -0.00000 -0.00000 -0.00427 D21 3.12435 -0.00000 0.00000 -0.00000 -0.00000 3.12435 D22 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00063 D23 -3.12701 0.00000 0.00000 -0.00000 -0.00000 -3.12701 D24 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D25 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D26 0.01831 -0.00000 0.00000 0.00000 0.00000 0.01831 D27 -3.13107 -0.00000 0.00000 0.00000 0.00000 -3.13107 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13936 0.00000 0.00000 0.00000 0.00000 3.13936 D30 -0.92722 -0.00000 0.00000 -0.00000 -0.00000 -0.92722 D31 1.22881 -0.00000 0.00000 -0.00000 -0.00000 1.22881 D32 -3.00414 -0.00000 0.00000 -0.00000 -0.00000 -3.00414 D33 -2.99743 0.00000 0.00000 -0.00000 -0.00000 -2.99743 D34 -0.84139 0.00000 0.00000 -0.00000 -0.00000 -0.84140 D35 1.20885 -0.00000 0.00000 -0.00000 -0.00000 1.20884 D36 1.17808 -0.00000 0.00000 -0.00000 -0.00000 1.17808 D37 -2.94907 0.00000 0.00000 -0.00000 -0.00000 -2.94907 D38 -0.89883 -0.00000 0.00000 -0.00000 -0.00000 -0.89883 D39 1.24032 0.00000 0.00000 0.00000 0.00000 1.24032 D40 -0.84054 0.00000 0.00000 0.00000 0.00000 -0.84054 D41 -2.95018 0.00000 0.00000 0.00000 0.00000 -2.95017 D42 -2.98597 0.00000 0.00000 0.00000 0.00000 -2.98597 D43 1.21636 -0.00000 0.00000 0.00000 0.00000 1.21636 D44 -0.89328 0.00000 0.00000 0.00000 0.00000 -0.89328 D45 -0.88319 0.00000 0.00000 0.00000 0.00000 -0.88319 D46 -2.96405 0.00000 0.00000 0.00000 0.00000 -2.96405 D47 1.20950 0.00000 0.00000 0.00000 0.00000 1.20950 D48 -3.05105 -0.00000 0.00000 0.00000 0.00000 -3.05105 D49 0.08115 -0.00000 0.00000 0.00000 0.00000 0.08116 D50 1.16226 -0.00000 0.00000 0.00000 0.00000 1.16226 D51 -1.98872 -0.00000 0.00000 0.00000 0.00000 -1.98872 D52 -0.94911 0.00000 0.00000 0.00000 0.00000 -0.94911 D53 2.18309 0.00000 0.00000 0.00000 0.00000 2.18309 D54 1.11616 -0.00000 0.00000 -0.00000 -0.00000 1.11616 D55 -0.98184 -0.00000 0.00000 -0.00000 -0.00000 -0.98184 D56 -3.07523 -0.00000 0.00000 -0.00000 -0.00000 -3.07523 D57 -1.05121 0.00000 0.00000 -0.00000 -0.00000 -1.05121 D58 3.13397 0.00000 0.00000 -0.00000 -0.00000 3.13397 D59 1.04058 0.00000 0.00000 -0.00000 -0.00000 1.04058 D60 -3.12094 0.00000 0.00000 -0.00000 -0.00000 -3.12094 D61 1.06424 0.00000 0.00000 -0.00000 -0.00000 1.06424 D62 -1.02915 -0.00000 0.00000 -0.00000 -0.00000 -1.02915 D63 1.88276 -0.00000 0.00000 -0.00000 -0.00000 1.88276 D64 -1.24488 -0.00000 0.00000 -0.00000 -0.00000 -1.24489 D65 -2.23599 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0.00000 0.00000 0.00000 0.00000 3.13560 D84 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D85 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D86 -3.12562 -0.00000 0.00000 -0.00000 -0.00000 -3.12562 D87 3.12968 0.00000 0.00000 0.00000 0.00000 3.12968 D88 0.00077 -0.00000 0.00000 -0.00000 -0.00000 0.00076 D89 -2.96254 -0.00000 0.00000 -0.00002 -0.00002 -2.96256 D90 0.18146 -0.00000 0.00000 -0.00002 -0.00002 0.18145 D91 0.19482 -0.00000 0.00000 -0.00002 -0.00002 0.19480 D92 -2.94436 -0.00000 0.00000 -0.00002 -0.00002 -2.94438 D93 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D94 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D95 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D96 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D97 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D98 -0.00268 0.00000 0.00000 0.00000 0.00000 -0.00268 D99 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D100 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D101 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D102 0.02424 -0.00000 0.00000 -0.00000 -0.00000 0.02423 D103 0.00843 0.00000 0.00000 -0.00000 -0.00000 0.00843 D104 -3.11976 -0.00000 0.00000 -0.00000 -0.00000 -3.11977 D105 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D106 -0.00570 -0.00000 0.00000 0.00000 0.00000 -0.00570 D107 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D108 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D109 -0.00432 -0.00000 0.00000 0.00000 0.00000 -0.00432 D110 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D111 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D112 -0.01105 0.00000 0.00000 0.00000 0.00000 -0.01105 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13827 -0.00000 0.00000 -0.00000 -0.00000 -3.13827 D115 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D116 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D117 -0.00149 0.00000 0.00000 0.00000 0.00000 -0.00149 D118 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D119 3.13365 0.00000 0.00000 0.00000 0.00000 3.13365 D120 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00510 D121 0.00306 0.00000 0.00000 -0.00000 -0.00000 0.00306 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 -3.14068 0.00000 0.00000 -0.00000 -0.00000 -3.14068 D124 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.688916D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.75 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7132 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3544 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3419 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4082 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9765 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3507 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4443 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3413 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2968 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3755 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3233 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3534 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1633 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5567 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5497 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5317 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5025 -DE/DX = 0.0 ! ! R21 R(11,32) 1.095 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0926 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0889 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -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) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3857 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3733 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3888 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3879 -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) 1.4033 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4034 -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) 1.0854 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0848 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4031 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0853 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4022 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0854 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4289 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4553 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.6103 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.813 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5635 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9252 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0843 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5871 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5657 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6574 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.8969 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9501 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1574 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3422 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.8097 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1696 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4624 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4336 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3201 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3559 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9538 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8869 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.991 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.886 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7486 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0122 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2703 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8013 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6297 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.567 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0878 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5024 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1919 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8016 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6739 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5354 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6534 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5464 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.7959 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2819 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2104 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.5061 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1559 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8309 -DE/DX = 0.0 ! ! A44 A(20,17,39) 120.012 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7001 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8216 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4728 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3878 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9932 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6188 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4208 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6224 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9568 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4284 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6745 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8955 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1059 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8704 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0198 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5423 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4958 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9618 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7673 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.2812 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9514 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8421 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.5991 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5574 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7801 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2738 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9418 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7725 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7638 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.4634 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7307 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4448 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8234 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7294 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4661 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8043 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0343 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9308 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0348 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9718 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9698 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2985 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.9851 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2614 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0811 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.2261 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.8062 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.1659 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1572 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8067 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.114 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9619 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5046 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.2376 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.6865 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.1439 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2281 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1957 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.4316 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9922 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2444 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0121 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0359 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1644 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1488 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.433 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0493 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.3968 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5552 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8722 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.126 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4055 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1244 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.74 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2084 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.2617 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.4989 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.9695 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.4994 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 71.0653 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.1592 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.0326 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.0832 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.6923 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.1811 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.603 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.8275 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.2991 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.812 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.6499 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.5927 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.9454 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.3799 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.082 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9515 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2554 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.198 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.2299 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.5632 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.6206 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8164 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9767 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9659 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.8741 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3268 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.1132 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.6859 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.6732 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.1259 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.3103 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2167 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7927 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2656 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3497 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.0404 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1446 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4653 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7118 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1431 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1756 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6793 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0552 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9696 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6568 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.368 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1888 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.0848 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3174 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0438 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.7423 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.3962 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.1613 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.7003 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9699 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0432 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.116 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8971 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8594 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1538 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1162 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8705 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3791 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3885 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.483 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7495 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4741 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3265 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3914 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.808 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2476 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8756 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9949 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6331 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0663 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8098 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8635 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0126 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0852 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9227 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5451 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2924 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1753 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9873 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9478 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.304897D+01 0.774971D+01 0.258503D+02 x -0.197649D+01 -0.502373D+01 -0.167574D+02 y -0.119888D+01 -0.304725D+01 -0.101645D+02 z 0.198807D+01 0.505316D+01 0.168555D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.347712D+03 0.515255D+02 0.573299D+02 aniso 0.264703D+03 0.392250D+02 0.436436D+02 xx 0.480947D+03 0.712690D+02 0.792975D+02 yx 0.376299D+02 0.557618D+01 0.620434D+01 yy 0.218065D+03 0.323140D+02 0.359541D+02 zx -0.350358D+02 -0.519177D+01 -0.577663D+01 zy -0.585321D+02 -0.867356D+01 -0.965063D+01 zz 0.344122D+03 0.509936D+02 0.567380D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.76111817 -1.09275347 3.53374650 9 -2.57027598 0.64584941 7.26685013 9 -11.33645015 -0.60237271 7.38545707 8 -2.64912784 -0.22520874 -0.74837107 7 -2.64511129 4.58221664 2.06023893 7 2.81793717 -2.10014580 -0.78534524 7 -3.82414713 4.88536879 -0.18309429 7 -5.47641364 7.52082610 2.73193140 7 9.71679938 -2.16563936 -13.38568091 6 -2.17514394 -0.02251106 1.86234373 6 -0.40303118 -2.24402735 2.62260492 6 -0.86316873 2.54157905 2.39183294 6 -4.63532238 -0.19697162 3.37749472 6 -1.48747899 -4.78376210 1.76836260 6 2.21412056 -1.88869701 1.58033484 6 -4.73135974 0.14679143 5.98960582 6 -6.92564652 -0.69733786 2.16846029 6 5.34181473 -1.63264554 -1.19531730 6 -6.94489363 0.02448475 7.38328279 6 -9.19943518 -0.84396560 3.48239008 6 -3.67085119 6.14108937 3.77568640 6 6.69696708 -1.04746188 0.93908804 6 -9.16673722 -0.47537525 6.07890845 6 6.32183506 -1.76135871 -3.78696652 6 -5.50234109 6.67071578 0.31998176 6 8.92281862 -1.70430904 -4.30043573 6 4.61745571 -1.94097207 -5.81073882 6 9.80494792 -1.80391857 -6.76412686 6 5.47831495 -2.04541077 -8.28293688 6 8.08159415 -1.97368877 -8.77200069 6 8.98243273 -2.08004130 -11.31539835 1 -0.27695570 -2.21188434 4.68784624 1 0.68980526 2.78143207 1.05264203 1 -0.12807127 2.65003800 4.31063643 1 -1.58603036 -4.85538700 -0.28958995 1 -3.38634993 -5.05460720 2.53570547 1 -0.28630327 -6.32978210 2.42720019 1 -3.31014198 1.40938563 -1.29298188 1 -6.89333483 -0.98768893 0.14019464 1 -6.93193778 0.31370850 9.41085370 1 -10.96976976 -1.23466732 2.52635988 1 -3.04301847 6.20971220 5.71796563 1 8.67855593 -0.58324191 1.11760578 1 -6.77198271 7.38127177 -1.11431130 1 10.27819476 -1.60463158 -2.76409097 1 2.60824761 -1.99064322 -5.40687244 1 11.81889513 -1.76294576 -7.14927559 1 4.15155211 -2.17839968 -9.84136799 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.304897D+01 0.774971D+01 0.258503D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.304897D+01 0.774971D+01 0.258503D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.347712D+03 0.515255D+02 0.573299D+02 aniso 0.264703D+03 0.392250D+02 0.436436D+02 xx 0.386373D+03 0.572545D+02 0.637043D+02 yx -0.939286D+01 -0.139188D+01 -0.154867D+01 yy 0.195817D+03 0.290171D+02 0.322858D+02 zx -0.625547D+02 -0.926965D+01 -0.103139D+02 zy 0.256966D+02 0.380784D+01 0.423679D+01 zz 0.460945D+03 0.683050D+02 0.759996D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\06-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7556170497,-1.64816585 33,2.6251763163\F,-3.5596959613,-0.9924237364,1.7600910339\F,-6.957357 5497,-0.90007944,-1.465839336\O,-0.7701650475,0.2639914834,-1.21383512 05\N,-2.1245538846,1.9851488944,0.7569598423\N,1.5527545808,-1.0740048 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